Weitao Yang

June 26, 2015

Present Position and Address

Philip Handler Professor of Chemistry and PhysicsDepartment of Chemistry and Department of PhysicsDuke UniversityDurham, NC 27708-0346

Phone: 919-660-1562Fax: 919-684-4212Email: weitao.yang@duke.eduhttp://www.chem.duke.edu/∼ yang

Research Interests

Physical Chemistry, Theoretical Chemistry, Electronic Structure Theory, Density Functional Theory, Biophys-ical Chemistry, Nano Science and Condensed Matters.

Personal

Born on March 31, 1961 in Chaozhou, China. U. S. citizenMarried, wife Helen Wen Yang, and two children.

Education

February 1978 - February 1982

BS degree in Chemistry, Peking University, Beijing China

August 1982 - September 1986

Ph.D. degree in Chemistry, under the direction of Professor Robert G. Parr, University of North Carolina,Chapel Hill.

Dissertation Title: �Studies in Density Functional Theory: Chemical Reactivity; Kinetic Energy�

Employment/Experience

July 2003 - Present, Philip Handler Professor of Chemistry, Duke University

July 1999- June 2003 Professor, Department of Chemistry, Duke University

July 1995 - June 1999 Associate Professor, Department of Chemistry, Duke University

July 1989 - June 1995 Assistant Professor, Duke University

January 1988 - June 1989 Research Associate with Professor William H. Miller, Department of Chemistry,University of California, Berkeley

October 1986 - December 1987 Research Associate with Professor Robert G. Parr, University of North Car-olina, Chapel Hill

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Honors

2015 Total number of citations is 66831, and H-index is 61, http://www.researcherid.com/rid/C-1109-2008.Based on Google Scholar, the total number of citations is 95272, and H-index is 69 (Google Scholarincludes citations to books).

2014 2014 Florida Award, in recognition to outstanding contributions to chemistry, the American ChemicalSociety.

2012 Visiting Professor, University of Hong Kong (2011- ), Peking University (2012- ), South China NormalUniversity (2012-)

2012 2012 American Chemical Society National Award for Computers in Chemical and Pharmaceutical Re-search.

2012 ACS Award for Computers in Chemical and Pharmaceutical Research Symposium in Honor of WeitaoYang, ACS National Meeting, San Diego, California, March 26-27, 2012.

2010 2010 International Solvay Chair in Chemistry, International Solvay Institutes for Physics and Chemistry,Brussels, Belgium.

2010 Frontier of Density Functional Theory: A One Day Symposium in Honor of Weitao Yang, AcademyPalace of the Royal Flemish Academy of Belgium for Science and the Arts, Brussels, Belgium, Novmber15, 2010.

2009 International Conference of Computational Methods in sciences and Engineering Prize for DistinguishedCareer in Computational Physics and Chemistry.

2006- Elected Member of the International Academy of Quantum Molecular Science, http://www.IAQMS.org/

2006 Humboldt Research Award for Senior U.S. Scientists.

2005- Recognized by the Institute for Scienti�c Information as a Highly Cited Researcher, http://isihighlycited.com/

1999-2006 The Lee-Yang-Parr correlation energy functional, also known as the LYP functional (Phys. Rev.B 37, 785, 1988) has been the second most cited paper in chemistry for all seven years from 1999 to 2006since CAS started publishing citation data online: http://www.cas.org/spotlight/bchem.html. Numberof Citations is over 35,000

2005- Chang Jiang Visiting Professor, Tsinghua University, Beijing

2004 Visiting Professor, City University of Hong Kong

2003 Elected Fellow of American Association for the Advancement of Science

2003 Elected Fellow of American Physical Society

2003- Visiting Professor, Peking University

2000-2004 Overseas Assessor, Chinese Academy of Sciences

2000 Invitation Fellowship, Japanese Society for Promotion of Science

2000 Visiting Professor, Kyoto University

2000 Outstanding Overseas Chinese Young Scientist Award, Chinese National Science Foundation

1997 Annual Medal of the International Academy of Quantum Molecular Science

1996-1997 Visiting Associate Professor, The Hong Kong University of Science and Technology

1993- 1996 Alfred P. Sloan Research Fellow

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1990 - 1991 The North Carolina Science and Engineering Award

1984 - 1985 The Award of Limited Service Assistantship, The Graduate School, University of North Carolinaat Chapel Hill

1983 Dobbins Fellow, University of North Carolina at Chapel Hill

1981 Three-Merit Outstanding Student, Peking University

Distinguished Lectures

� New Century Forum Distinguished Lecture, South China Normal University, �Free Energy and Mechanismof Chemical Reactions in Solution and in Enzymes�, Guangzhou, China, December 9, 2009

� Solvay Lecture, �The wonders of electron density: from half an electron to the noncovalent interactions ofbiomolecular complexes�, the International Solvay Institutes, Brussels, November 9, 2010

� Distinguished Lecture in Computational and Mathematical Biology, �Simulating chemical and redox pro-cesses in solution and in enzymes with multiscale approaches�, University of California, Irvine, February18, 2014,

� Jones Lecture, �The wonders of electron density: from half an electron to the noncovalent interactionsof biomolecular complexes�, Department of Chemistry, Queen's University, Kingston, Canada, March 14,2014.

� Plenary Talk, �The wonders of electron density: from half an electron to the noncovalent interactions ofbiomolecular complexes�, The 29th Congress of the Chinese Chemical Society (http://www.chemsoc.org.cn/meeting/29th/lectures.asp),Beijing, August 4, 2014.

� The Inaugural Pariser-Parr Lecture, �The wonders of electron density: from half an electron to the non-covalent interactions of biomolecular complexes�, Department of Chemistry, University of North Carolina,chapel Hill, September 22, 2014.

Editorial Board, Advisory and Review Service

NIH Study Section: MACROMOLECULAR STRUCTURE AND FUNCTION D, regular member, 7/1/2010-6/30/2016

International Advisory Committee, State Key Laboratory of Physical Chemistry of Solid Surfaces, XiamenUniversity, China, 2009-2013

International Academic Advisory Committee, Hefei National Laboratory, China, 2007-2009

NIH Study Section: MSFD(Macromolecular Structure and Function) , November 2008,

NIH Study Section: MSFE(Macromolecular Structure and Function) , October 2007, October 2009

NIH Study Section: MSFD(Macromolecular Structure and Function) Computational Biophysics , October2007

NIH Study section:Special Emphasis Panel/Scienti�c Review Group , July 2007

NIH Study Section, Computational Biophysics , October 2005, February 2006, June 2006

External Advisory Committee, Department of Bioengineering, Rice University , 2005-2006

NSF Site Review Panel, Purdue University June 20-22, 2005

Advisory Editorial Board, Journal of Chemical Physics, 2012-present

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Advisory Associate Editor, Theoretical Chemistry Accounts, 1997-present

Advisory Editorial Board, the International Journal of Quantum Chemistry, 2002-present

Editorial Board, Chemical Physics, 2012-

Editorial Board, The Acta Physico-Chimica Sinica, 2000-present

Editorial Board, The Chinese Journal of Chemical Physics, 2002-present

Guest Editor, International Journal of Quantum Chemistry, 1997

NIH Special Emphasis Review Panel, Feb., 2002

NIH Special Emphasis Review Panel, Nov., 2002

DOE Review Panel, April, 2002

NSF Review Panel, Nov., 2001, Jun. 2005

Professional Fellowships and Memberships

Elected Fellow of the American Association for the Advancement of ScienceElected Fellow of the American Physical SocietyMember of the American Chemical SocietyMember of Sigma Xi

Symposium/Conference Organization

June 3-7, 1997 Organizer, the Symposium on Density Functional Theory and Applications�A Satellite Sym-posium of the 9th International Congress of Quantum Chemistry, at Duke University.

November 12-17, 1997 Co-organizer, with Dr. Juvencio Robles of the University of Guanajuato MEXICOthe symposium on New Trends in Atomic and Molecular Structure Teaching at the Chemical Congress ofNorth America, Cancun, Mexico.

November 5-6, 1998 Organizer, Quantum Chemistry Symposium in Honor of Robert G, Parr, the �ftiethSoutheast Regional Meeting of the American Chemical Society, Research Triangle Park, North Carolina.

March 26-30, 2006 Organizer, �Frontier Applications and Developments of Density Functional Theory: ASymposium in Honor of Robert G. Parr's 85th Birthday�, the 231st National Meeting of the AmericanChemical Society, March 26-30, 2006, Atlanta, Georgia.

August 22-26, 2010, Organizer, with Xiaosong Li, �Challenges for Density Functional Theory", the 240thNational Meeting of the American Chemical Society in Boston, Massachusetts, USA. The symposium issponsored by the Physical Chemistry Division of ACS.

December 15-20, 2010, Organizer, with Zhigang Shuai and M. Cho, �Theory of Excited States Structures andDynamics: Application to Organic Materials and Biosystems�, PACIFICHEM, 2010, Honolulu, Hawaii,USA.

References

[1] R. G. Parr and W. T. Yang. Density functional-approach to the frontier-electron theory of chemical-reactivity. Journal of the American Chemical Society, 106(14):4049�4050, 1984.

[2] W. Yang, R. G. Parr, and R. Pucci. Electron-density, kohn-sham frontier orbitals, and fukui functions.Journal of Chemical Physics, 81(6):2862�2863, 1984.

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[3] M. Levy, W. Yang, and R. G. Parr. A new functional with homogeneous coordinate scaling in densityfunctional theory - f[p,lambda]. Journal of Chemical Physics, 83(5):2334�2336, 1985.

[4] W. Yang, C. Lee, and S. K. Ghosh. Molecular softness as the average of atomic softnesses - companionprinciple to the geometric mean principle for electronegativity equalization. Journal of Physical Chemistry,89(25):5412�5414, 1985.

[5] W. T. Yang and R. G. Parr. Hardness, softness, and the fukui function in the electronic theory ofmetals and catalysis. Proceedings of the National Academy of Sciences of the United States of America,82(20):6723�6726, 1985.

[6] W. Yang and J. E. Harriman. Analysis of the kinetic-energy functional in density functional theory.Journal of Chemical Physics, 84(6):3320�3323, Mar 1986.

[7] W. T. Yang. Gradient correction in thomas-fermi theory. Physical Review A, 34(6):4575�4585, Dec 1986.

[8] W. T. Yang, R. G. Parr, and C. T. Lee. Various functionals for the kinetic-energy density of an atom ormolecule. Physical Review A, 34(6):4586�4590, Dec 1986.

[9] W. Yang and W. J. Mortier. The use of global and local molecular-parameters for the analysis of thegas-phase basicity of amines. Journal of the American Chemical Society, 108(19):5708�5711, Sep 1986.

[10] W. Xue and W.T. Yang. Application of a scaled particle theory to polar solute system and calculation ofthe salt e�ect constant. Acta Physico-Chimica Sinica, 3:258, 1987.

[11] W. T. Yang. Abinitio approach for many-electron systems without invoking orbitals - an integral formu-lation of density-functional theory. Physical Review Letters, 59(14):1569�1572, Oct 1987.

[12] W. Yang, R. G. Parr, and L. Uytterhoeven. New relation between hardness and compressibility of minerals.Physics and Chemistry of Minerals, 15(2):191�195, 1987.

[13] W. T. Yang. Some remarks on scaling relations in density-functional theory. In R. Erdahl and Jr.V. H. Smith, editors, Density Matrices and Density-Functionals, pages 499�506. D. Reidel PublishingCompany, Dordrecht, Holland, 1987.

[14] C. T. Lee, W. T. Yang, and R. G. Parr. Local softness and chemical-reactivity in the molecules co, scn-and h2co. Theochem-Journal of Molecular Structure, 40:305�313, Jan 1988.

[15] C. T. Lee, W. T. Yang, and R. G. Parr. Development of the colle-salvetti correlation-energy formula intoa functional of the electron-density. Physical Review B, 37(2):785�789, Jan 1988.

[16] W. T. Yang. Abinitio approach for many-electron systems without invoking orbitals - an integral formu-lation of density-functional theory. Physical Review A, 38(11):5494�5503, Dec 1988.

[17] W. T. Yang. Thermal-properties of many-electron systems - an integral formulation of density-functionaltheory. Physical Review A, 38(11):5504�5511, Dec 1988.

[18] W. T. Yang. Dynamic linear response of many-electron systems - an integral formulation of density-functional theory. Physical Review A, 38(11):5512�5519, Dec 1988.

[19] W. T. Yang and A. C. Peet. The collocation method for bound solutions of the schrodinger-equation.Chemical Physics Letters, 153(1):98�104, Dec 1988.

[20] R. G. Parr and W. Yang. Density-Functional Theory of Atoms and Molecules. Oxford University Press,New York, 1989.

[21] A. C. Peet and W. T. Yang. The collocation method for calculating vibrational bound-states of molecular-systems - with application to ar-hcl. Journal of Chemical Physics, 90(3):1746�1751, Feb 1989.

[22] A. C. Peet and W. T. Yang. An adapted form of the collocation method for calculating energy-levels ofrotating atom diatom complexes. Journal of Chemical Physics, 91(11):6598�6603, Dec 1989.

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[23] W. T. Yang and W. H. Miller. Block lanczos approach combined with matrix continued-fraction for thes-matrix kohn variational principle in quantum scattering. Journal of Chemical Physics, 91(6):3504�3508,Sep 1989.

[24] W. Yang, A. C. Peet, and W. H. Miller. A collocation approach for quantum scattering based on thes-matrix version of the kohn variational principle. Journal of Chemical Physics, 91(12):7537�7542, Dec1989.

[25] R. C. Morrison, W. T. Yang, R. G. Parr, and C. T. Lee. Approximate density-matrices and wignerdistribution-functions from density, kinetic-energy density, and idempotency constraints. International

Journal of Quantum Chemistry, 38(6):819�830, Dec 1990.

[26] W. T. Yang. Integral formulation of density-functional theory. In Samuel B. Trickey, editor, DensityFunctional Theory of Many-Fermion Systems, volume 21, page 293. 1990. Invited paper.

[27] W. Yang and A. C. Peet. A method for calculating vibrational bound-states - iterative solution of thecollocation equations constructed from localized basis-sets. Journal of Chemical Physics, 92(1):522�526,Jan 1990.

[28] W. T. Yang. A local projection method for the linear combination of atomic orbital implementation ofdensity-functional theory. Journal of Chemical Physics, 94(2):1208�1214, Jan 1991.

[29] W. T. Yang. Direct calculation of electron-density in density-functional theory. Physical Review Letters,66(11):1438�1441, Mar 1991.

[30] W. T. Yang. Direct calculation of electron-density in density-functional theory - implementation forbenzene and a tetrapeptide. Physical Review A, 44(11):7823�7826, Dec 1991.

[31] T. D. Crawford and W. Yang. The hartley basis functions and transform - alternatives to plane-wavesand the fourier-transform. Chemical Physics Letters, 192(1):45�48, Apr 1992.

[32] C. T. Lee and W. T. Yang. The divide-and-conquer density-functional approach - molecular internal-rotation and density of states. Journal of Chemical Physics, 96(3):2408�2411, Feb 1992.

[33] W. T. Yang. Electron-density as the basic variable - a divide-and-conquer approach to the abinitiocomputation of large molecules. Theochem-Journal of Molecular Structure, 87:461�479, Mar 1992.

[34] R. J. Bemish, P. A. Block, L. G. Pedersen, W. T. Yang, and R. E. Miller. The ar-c2h2 intermolecularpotential from high-resolution spectroscopy and ab-initio theory - a case for multicenter interactions.Journal of Chemical Physics, 99(11):8585�8598, Dec 1993.

[35] C. T. Lee, G. Fitzgerald, and W. T. Yang. Nonlocal density functional calculations - comparison of 2implementation schemes. Journal of Chemical Physics, 98(4):2971�2974, Feb 1993.

[36] W. T. Yang. Density-functional theory of large systems: a divide-and-conquer approach. In L. Blum andF. B. Malik, editors, Condensed-Matter Theories. Vol 8, pages 367�372. Plenum Press, Berlin, 1993.

[37] T. H. Zhu, C. T. Lee, and W. T. Yang. Examination of several exchange-correlation energy functionalsby accurate self-consistent atomic calculations. Journal of Chemical Physics, 98(6):4814�4821, Mar 1993.

[38] J. P. Lu and W. T. Yang. The shape of large single-shell and multiple-shell fullerenes. Physical ReviewB, 49(16):11421�11424, Apr 1994.

[39] W. T. Yang and Zhongxiang Zhou. Electronic structure of solid-state systems via the divide-and-conquermethod. In D. E. Ellis, editor, Electronic Functional Theory of Molecules, Clusters, and Solids, pages177�188. Kluwer Academic Publishers, Dordrecht, 1994.

[40] D. York and W. T. Yang. The fast fourier-poisson method for calculating ewald sums. Journal of ChemicalPhysics, 101(4):3298�3300, Aug 1994.

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[41] D. York, J. P. Lu, and W. T. Yang. Density-functional calculations of the structure and stability of c240.Physical Review B, 49(12):8526�8528, Mar 1994.

[42] T. H. Zhu and W. T. Yang. Structure of the ammonia dimer studied by density-functional theory.International Journal of Quantum Chemistry, 49(5):613�623, Feb 1994.

[43] T. S. Lee, D. M. York, and W. T. Yang. A new de�nition of atomic charges based on a variational principlefor the electrostatic potential-energy. Journal of Chemical Physics, 102(19):7549�7556, May 1995.

[44] R. G. Parr and W. T. Yang. Density-functional theory of the electronic-structure of molecules. AnnualReview of Physical Chemistry, 46:701�728, 1995.

[45] J. M. Perezjorda and W. T. Yang. An algorithm for 3d numerical-integration that scales linearly with thesize of the molecule. Chemical Physics Letters, 241(4):469�476, Jul 1995.

[46] J. M. PerezJorda and W. T. Yang. A simple o(n log n) algorithm for the rapid evaluation of particle-particle interactions. Chemical Physics Letters, 247(4-6):484�490, Dec 1995.

[47] P. Wei and W. T. Yang. Structure and stability of molybdenum carbide clusters (moc4)(n) (n=1 to 4)and their anions. Physical Review B, 51(11):7224�7230, Mar 1995.

[48] W. T. Yang and T. S. Lee. A density-matrix divide-and-conquer approach for electronic-structure calcu-lations of large molecules. Journal of Chemical Physics, 103(13):5674�5678, Oct 1995.

[49] D. M. York, W. T. Yang, H. Lee, T. Darden, and L. G. Pedersen. Toward the accurate modeling of dna -the importance of long-range electrostatics. Journal of the American Chemical Society, 117(17):5001�5002,May 1995.

[50] Q. S. Zhao and W. T. Yang. Analytical energy gradients and geometry optimization in the divide-and-conquer method for large molecules. Journal of Chemical Physics, 102(24):9598�9603, Jun 1995.

[51] T. S. Lee, D. M. York, and W. T. Yang. Linear-scaling semiempirical quantum calculations for macro-molecules. Journal of Chemical Physics, 105(7):2744�2750, Aug 1996.

[52] H. H. Ni, D. M. York, L. Bartolotti, R. L. Wells, and W. T. Yang. Density-functional study of thegeometries, stabilities, and bond energies of group iii-v (13-15) four-membered-ring compounds. Journalof the American Chemical Society, 118(24):5732�5736, Jun 1996.

[53] J. M. PerezJorda and W. T. Yang. A concise rede�nition of the solid spherical harmonics and its use infast multipole methods. Journal of Chemical Physics, 104(20):8003�8006, May 1996.

[54] D. M. York, T. S. Lee, and W. T. Yang. Quantum mechanical study of aqueous polarization e�ects onbiological macromolecules. Journal of the American Chemical Society, 118(44):10940�10941, Nov 1996.

[55] D. M. York and W. T. Yang. A chemical potential equalization method for molecular simulations. Journalof Chemical Physics, 104(1):159�172, Jan 1996.

[56] D. M. York, T. S. Lee, and W. T. Yang. Parameterization and e�cient implementation of a solvent modelfor linear-scaling semiempirical quantum mechanical calculations of biological macromolecules. ChemicalPhysics Letters, 263(1-2):297�304, Dec 1996.

[57] T. H. Zhu, W. Pan, and W. T. Yang. Structure of solid-state systems from embedded-cluster calculations:A divide-and-conquer approach. Physical Review B, 53(19):12713�12724, May 1996.

[58] W. Pan, T. H. Zhu, and W. T. Yang. First-principles study of the structural and electronic properties ofethylene adsorption on si(100)-(2x1) surface. Journal of Chemical Physics, 107(10):3981�3985, Sep 1997.

[59] J. M. PerezJorda and W. T. Yang. Fast evaluation of the coulomb energy for electron densities. Journalof Chemical Physics, 107(4):1218�1226, Jul 1997.

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[60] W. T. Yang. Absolute-energy-minimum principles for linear-scaling electronic-structure calculations. Phys-ical Review B, 56(15):9294�9297, Oct 1997.

[61] Y. K. Zhang, W. Pan, and W. T. Yang. Describing van der waals interaction in diatomic molecules withgeneralized gradient approximations: The role of the exchange functional. Journal of Chemical Physics,107(19):7921�7925, Nov 1997.

[62] T. H. Zhu, W. Pan, and W. T. Yang. Divide-and-conquer calculations for clean surfaces and surfaceadsorption. Theoretical Chemistry Accounts, 96(1):2�6, Apr 1997.

[63] T. S. Lee, J. P. Lewis, and W. T. Yang. Linear-scaling quantum mechanical calculations of biologicalmolecules: The divide-and-conquer approach. Computational Materials Science, 12(3):259�277, Oct 1998.

[64] T. S. Lee and W. T. Yang. Frozen density matrix approach for electronic structure calculations. Interna-tional Journal of Quantum Chemistry, 69(3):397�404, Aug 1998.

[65] J. P. Lewis, C. W. Carter, J. Hermans, W. Pan, T. S. Lee, and W. T. Yang. Active species for theground-state complex of cytidine deaminase: A linear-scaling quantum mechanical investigation. Journalof the American Chemical Society, 120(22):5407�5410, Jun 1998.

[66] W. Pan, T. S. Lee, and W. T. Yang. Parallel implementation of divide-and-conquer semiempirical quantumchemistry calculations. Journal of Computational Chemistry, 19(9):1101�1109, Jul 1998.

[67] J. M. Perez-Jorda and W. T. Yang. On the scaling of multipole methods for particle-particle interactions.Chemical Physics Letters, 282(1):71�78, Jan 1998.

[68] W. T. Yang. Generalized adiabatic connection in density functional theory. Journal of Chemical Physics,109(23):10107�10110, Dec 1998.

[69] W. T. Yang and rez-Jord 'a Jos 'e M. Pé. Linear scaling methods for electronic structure calculations. InP. v R. Schleyer, editor, Encyclopedia of Computational Chemistry, pages 1496�1513. John Wiley & Sons,New York, 1998.

[70] W. T. Yang, Mel Levy, and S. Trickey. Special issue: Symposium on density functional and applications(part i of ii) - introduction. International Journal of Quantum Chemistry: Symposium, 69:227�227, 1998.

[71] D. M. York, T. S. Lee, and W. T. Yang. Quantum mechanical treatment of biological macromoleculesin solution using linear-scaling electronic structure methods. Physical Review Letters, 80(22):5011�5014,Jun 1998.

[72] Y. K. Zhang and W. T. Yang. A challenge for density functionals: Self-interaction error increases forsystems with a noninteger number of electrons. Journal of Chemical Physics, 109(7):2604�2608, Aug1998.

[73] Y. K. Zhang and W. T. Yang. Comment on "generalized gradient approximation made simple". PhysicalReview Letters, 80(4):890�890, Jan 1998.

[74] J. P. Lewis, S. B. Liu, T. S. Lee, and W. T. Yang. A linear-scaling quantum mechanical investigation ofcytidine deaminase. Journal of Computational Physics, 151(1):242�263, May 1999.

[75] S. B. Little, J. R. Rabinowitz, P. Wei, and W. T. Yang. A comparison of calculated and experimentalgeometries for crowded polycyclic aromatic hydrocarbons and their metabolites. Polycyclic Aromatic

Compounds, 14:53�61, 1999.

[76] Y. K. Zhang, T. S. Lee, and W. T. Yang. A pseudobond approach to combining quantum mechanical andmolecular mechanical methods. Journal of Chemical Physics, 110(1):46�54, Jan 1999.

[77] C. Enkvist, Y. K. Zhang, and W. T. Yang. Density functional study of a weakly hydrogen-bondedbenzene-ammonia complex: The importance of the exchange functional. International Journal of QuantumChemistry, 79(5):325�329, Sep 2000.

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[78] S. B. Liu, J. M. Perez-Jorda, and W. T. Yang. Nonorthogonal localized molecular orbitals in electronicstructure theory. Journal of Chemical Physics, 112(4):1634�1644, Jan 2000.

[79] H. Y. Liu, Y. K. Zhang, and W. T. Yang. How is the active site of enolase organized to catalyze twodi�erent reaction steps? Journal of the American Chemical Society, 122(28):6560�6570, Jul 2000.

[80] W. T. Yang, Y. K. Zhang, and P. W. Ayers. Degenerate ground states and a fractional number of electronsin density and reduced density matrix functional theory. Physical Review Letters, 84(22):5172�5175, May2000.

[81] Y. K. Zhang and W. T. Yang. Perspective on "density-functional theory for fractional particle number:derivative discontinuities of the energy" perdew jp, parr rg, levy m, balduz jl jr. Theoretical Chemistry

Accounts, 103(3-4):346�348, Feb 2000.

[82] Y. K. Zhang, H. Y. Liu, and W. T. Yang. Free energy calculation on enzyme reactions with an e�cientiterative procedure to determine minimum energy paths on a combined ab initio qm/mm potential energysurface. Journal of Chemical Physics, 112(8):3483�3492, Feb 2000.

[83] M. H. Baik, J. S. Silverman, I. V. Yang, P. A. Ropp, V. A. Szalai, W. T. Yang, and H. H. Thorp. Usingdensity functional theory to design dna base analogues with low oxidation potentials. Journal of PhysicalChemistry B, 105(27):6437�6444, Jul 2001.

[84] H. Y. Liu, M. Elstner, E. Kaxiras, T. Frauenheim, J. Hermans, and W. T. Yang. Quantum mechanicssimulation of protein dynamics on long timescale. Proteins-Structure Function and Genetics, 44(4):484�489, Sep 2001.

[85] Zhenyu Lu, Haiyan Liu, Marcus Elstner, and W. T. Yang. Parameterization of cosmo solvent model forself-consistent charge density-functional based tight-binding calculations. In K.D.Sen, editor, Reviews InModern Quantum Chemistry: A Celebration Of The Contributions Of R. G. PARR, pages 1606�1614.World Scienti�c, Singapore, 2002.

[86] Q. Wu and W. T. Yang. Empirical correction to density functional theory for van der waals interactions.Journal of Chemical Physics, 116(2):515�524, Jan 2002.

[87] W. T. Yang and Q. Wu. Direct method for optimized e�ective potentials in density-functional theory.Physical Review Letters, 89(14):143002, Sep 2002.

[88] Yingkai Zhang, Haiyan Liu, and W. T. Yang. Ab initio qm/mm and free energy calculations of enzymereactions. In T. Schlick and H.H.Gan, editors, Computational Methods for Macromolecules�Challenges and

Applications, Springer Verlag's Lecture Notes Series in Computational Science and Engineering, pages332�354. Springer, New York, 2002.

[89] G. A. Cisneros, H. Y. Liu, Y. K. Zhang, and W. T. Yang. Ab initio qm/mm study shows there is nogeneral acid in the reaction catalyzed by 4-oxalocrotonate tautornerase. Journal of the American Chemical

Society, 125(34):10384�10393, Aug 2003.

[90] L. A. Goj, G. A. Cisneros, W. T. Yang, and R. A. Widenhoefer. Dramatic e�ect of homoallylic substitu-tion on the rate of palladium-catalyzed diene cycloisomerization. Journal of Organometallic Chemistry,687(2):498�507, Dec 2003.

[91] J. Y. Hasegawa, M. Ishida, H. Nakatsuji, Z. Y. Lu, H. Y. Liu, and W. T. Yang. Energetics of the elec-tron transfer from bacteriopheophytin to ubiquinone in the photosynthetic reaction center of rhodopseu-domonas viridis: Theoretical study. Journal of Physical Chemistry B, 107(3):838�847, Jan 2003.

[92] H. Jiang, H. U. Baranger, and W. T. Yang. Density-functional theory simulation of large quantum dots.Physical Review B, 68(16):165337, Oct 2003.

[93] H. Jiang, H. U. Baranger, and W. Yang. Spin and conductance-peak-spacing distributions in large quan-tum dots: A density-functional theory study. Physical Review Letters, 90(2):026806, Jan 2003.

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[94] S. H. Ke, H. U. Baranger, and W. T. Yang. Addition energies of fullerenes and carbon nanotubes asquantum dots: The role of symmetry. Physical Review Letters, 91(11):116803, Sep 2003.

[95] P. Mori-Sanchez, Q. Wu, and W. T. Yang. Accurate polymer polarizabilities with exact exchange density-functional theory. Journal of Chemical Physics, 119(21):11001�11004, Dec 2003.

[96] Q. Wu and W. T. Yang. A direct optimization method for calculating density functionals and exchange-correlation potentials from electron densities. Journal of Chemical Physics, 118(6):2498�2509, Feb 2003.

[97] Q. Wu, P. W. Ayers, and W. T. Yang. Density-functional theory calculations with correct long-rangepotentials. Journal of Chemical Physics, 119(6):2978�2990, Aug 2003.

[98] Q. Wu and W. T. Yang. Algebraic equation and iterative optimization for the optimized e�ective potentialin density functional theory. Journal of Theoretical & Computational Chemistry, 2(4):627�638, Dec 2003.

[99] Paul W. Ayers and W. T. Yang. Density-functional theory. In Patrick Bultinck, Hans De Winter, WilfriedLangenaeker, and Jan P. Tollenaere, editors, Computational Medicinal Chemistry and Drug Discovery,pages 89�118. Marcel Dekker, Inc, New York, 2004.

[100] G. A. Cisneros, M. Wang, P. Silinski, M. C. Fitzgerald, and W. T. Yang. The protein backbone makesimportant contributions to 4-oxalocrotonate tautomerase enzyme catalysis: Understanding from theoryand experiment. Biochemistry, 43(22):6885�6892, Jun 2004.

[101] A. J. Cohen, Q. Wu, and W. T. Yang. Calculation of nuclear magnetic resonance shielding constantsusing potential-based methods. Chemical Physics Letters, 399(1-3):84�88, Nov 2004.

[102] H. S. Feng, J. Bian, L. M. Li, and W. T. Yang. An e�cient method for constructing nonorthogonallocalized molecular orbitals. Journal of Chemical Physics, 120(20):9458�9466, May 2004.

[103] L. A. Goj, G. A. Cisneros, W. T. Yang, and R. A. Widenhoefer. Dramatic e�ect of homoallylic substi-tution on the rate of palladium-catalyzed diene cycloisomerization (vol 687, pg 498, 2003). Journal of

Organometallic Chemistry, 689(17):2845�2845, Sep 2004.

[104] H. Jiang and W. T. Yang. Conjugate-gradient optimization method for orbital-free density functionalcalculations. Journal of Chemical Physics, 121(5):2030�2036, Aug 2004.

[105] H. Jiang, D. Ullmo, W. T. Yang, and H. U. Baranger. Electron-electron interactions in isolated andrealistic quantum dots: A density functional theory study. Physical Review B, 69(23):235326, Jun 2004.

[106] S. H. Ke, H. U. Baranger, and W. T. Yang. Molecular conductance: Chemical trends of anchoring groups.Journal of the American Chemical Society, 126(48):15897�15904, Dec 2004.

[107] S. H. Ke, H. U. Baranger, and W. T. Yang. Electron transport through molecules: Self-consistent andnon-self-consistent approaches. Physical Review B, 70(8):085410, Aug 2004.

[108] H. Y. Liu, Z. Y. Lu, G. A. Cisneros, and W. T. Yang. Parallel iterative reaction path optimization inab initio quantum mechanical/molecular mechanical modeling of enzyme reactions. Journal of ChemicalPhysics, 121(2):697�706, Jul 2004.

[109] Z. Y. Lu and W. T. Yang. Reaction path potential for complex systems derived from combined ab initioquantum mechanical and molecular mechanical calculations. Journal of Chemical Physics, 121(1):89�100,Jul 2004.

[110] Z. Y. Lu, W. Nowak, G. R. Lee, P. E. Marszalek, and W. T. Yang. Elastic properties of single amylosechains in water: A quantum mechanical and afm study. Journal of the American Chemical Society,126(29):9033�9041, Jul 2004.

[111] D. Ullmo, H. Jiang, W. T. Yang, and H. U. Baranger. Landau fermi-liquid picture of spin densityfunctional theory: Strutinsky approach to quantum dots. Physical Review B, 70(20):205309, Nov 2004.

10

[112] M. L. Wang, Z. Y. Lu, and W. T. Yang. Transmission coe�cient calculation for proton transfer intriosephosphate isomerase based on the reaction path potential method. Journal of Chemical Physics,121(1):101�107, Jul 2004.

[113] L. Xie, H. Y. Liu, and W. T. Yang. Adapting the nudged elastic band method for determining minimum-energy paths of chemical reactions in enzymes. Journal of Chemical Physics, 120(17):8039�8052, May2004.

[114] W. T. Yang, P. W. Ayers, and Q. Wu. Potential functionals: Dual to density functionals and solution tothe upsilon-representability problem. Physical Review Letters, 92(14):146404, Apr 2004.

[115] F. A. Bulat, A. Toro-Labbe, B. Champagne, B. Kirtman, and W. T. Yang. Density-functional the-ory (hyper)polarizabilities of push-pull pi-conjugated systems: Treatment of exact exchange and role ofcorrelation - art. no. 014309. Journal of Chemical Physics, 123(1):014319, Jul 2005.

[116] G. A. Cisneros, H. Y. Liu, Z. Y. Lu, and W. T. Yang. Reaction path determination for quantum me-chanical/molecular mechanical modeling of enzyme reactions by combining �rst order and second order"chain-of-replicas" methods. Journal of Chemical Physics, 122(11):114502, Mar 2005.

[117] S. A. Getty, C. Engtrakul, L. Wang, R. Liu, S. H. Ke, H. U. Baranger, W. Yang, M. S. Fuhrer, and L. R.Sita. Near-perfect conduction through a ferrocene-based molecular wire. Physical Review B, 71(24):241401,Jun 2005.

[118] H. Hu and W. T. Yang. Dual-topology/dual-coordinate free-energy simulation using qm/mm force �eld.Journal of Chemical Physics, 123(4):041102, Jul 2005.

[119] H. Jiang, D. Ullmo, W. T. Yang, and H. U. Baranger. Scrambling and gate-induced �uctuations in realisticquantum dots. Physical Review B, 71(8):085313, Feb 2005.

[120] S. H. Ke, H. U. Baranger, and W. T. Yang. Electron transport through molecules: Gate-induced polar-ization and potential shift. Physical Review B, 71(11):113401, Mar 2005.

[121] S. H. Ke, H. U. Baranger, and W. T. Yang. Models of electrodes and contacts in molecular electronics.Journal of Chemical Physics, 123(11):114701, Sep 2005.

[122] S. H. Ke, H. U. Baranger, and W. T. Yang. Contact atomic structure and electron transport throughmolecules. Journal of Chemical Physics, 122(7):074704, Feb 2005.

[123] R. Liu, S. H. Ke, H. U. Baranger, and W. T. Yang. Organometallic spintronics: Dicobaltocene switch.Nano Letters, 5(10):1959�1962, Oct 2005.

[124] R. Liu, S. H. Ke, H. U. Baranger, and W. T. Yang. Intermolecular e�ect in molecular electronics. Journalof Chemical Physics, 122(4):044703, Jan 2005.

[125] P. Mori-Sanchez, Q. Wu, and W. T. Yang. Orbital-dependent correlation energy in density-functionaltheory based on a second-order perturbation approach: Success and failure. Journal of Chemical Physics,123(6):062204, Aug 2005.

[126] R. Sohn, J. M. Parks, G. Buhrman, P. Brown, K. Kristjansdottir, A. Sa�, H. Edelsbrunner, W. T. Yang,and J. Rudolph. Experimental validation of the docking orientation of cdc25 with its cdk2-cyca proteinsubstrate. Biochemistry, 44(50):16563�16573, Dec 2005.

[127] D. Ullmo, H. Jiang, W. T. Yang, and H. U. Baranger. Interactions and broken time-reversal symmetryin chaotic quantum dots. Physical Review B, 71(20):201310, May 2005.

[128] Q. Wu, A. J. Cohen, and W. T. Yang. Analytic energy gradients of the optimized e�ective potentialmethod. Journal of Chemical Physics, 123(13):134111, Oct 2005.

[129] Q. Wu, A. J. Cohen, and W. T. Yang. Excitation energies from time-dependent density functional theorywith accurate exchange-correlation potentials. Molecular Physics, 103(6-8):711�717, Mar-Apr 2005.

11

[130] P. W. Ayers and W. T. Yang. Legendre-transform functionals for spin-density-functional theory. Journalof Chemical Physics, 124(22):224108, Jun 2006.

[131] S. K. Burger and W. T. Yang. A combined explicit-implicit method for high accuracy reaction pathintegration. Journal of Chemical Physics, 124(22):224102, Jun 2006.

[132] S. K. Burger and W. T. Yang. Automatic integration of the reaction path using diagonally implicitrunge-kutta methods. Journal of Chemical Physics, 125(24):244108, Dec 2006.

[133] S. K. Burger and W. T. Yang. Quadratic string method for determining the minimum-energy path basedon multiobjective optimization. Journal of Chemical Physics, 124(5):054109, Feb 2006.

[134] B. Champagne, F. A. Bulat, W. T. Yang, S. Bonness, and B. Kirtman. Density functional theory investi-gation of the polarizability and second hyperpolarizability of polydiacetylene and polybutatriene chains:Treatment of exact exchange and role of correlation. Journal of Chemical Physics, 125(19):194114, Nov2006.

[135] G. A. Cisneros, M. Wang, P. Silinski, M. C. Fitzgerald, and W. T. Yang. Theoretical and experimen-tal determination on two substrates turned over by 4-oxalocrotonate tautomerase. Journal of Physical

Chemistry A, 110(2):700�708, Jan 2006.

[136] T. Hori, H. Takahashi, M. Nakano, T. Nitta, and W. T. Yang. A qm/mm study combined with the theoryof energy representation: Solvation free energies for anti/syn acetic acids in aqueous solution. ChemicalPhysics Letters, 419(1-3):240�244, Feb 2006.

[137] S. H. Ke, W. T. Yang, and H. U. Baranger. Nanotube-metal junctions: 2-and 3-terminal electricaltransport. Journal of Chemical Physics, 124(18):181102, May 2006.

[138] S. H. Ke, H. U. Baranger, and W. T. Yang. Development of ab initio calculation for electron transportand the e�ects of lead and contact structures in molecular electronics. Journal of Computational and

Theoretical Nanoscience, 3(5):819�823, Oct 2006.

[139] P. Lin, W. T. Yang, L. C. Pedersen, M. Negishi, and L. G. Pedersen. Searching for the minimum energypath in the sulfuryl transfer reaction catalyzed by human estrogen sulfotransferase: Role of enzymedynamics. International Journal of Quantum Chemistry, 106(14):2981�2998, Nov 2006.

[140] R. Liu, S. H. Ke, W. T. Yang, and H. U. Baranger. Organometallic molecular recti�cation. Journal of

Chemical Physics, 124(2):024718, Jan 2006.

[141] R. Liu, S. H. Ke, H. U. Baranger, and W. T. Yang. Negative di�erential resistance and hysteresis throughan organometallic molecule from molecular-level crossing. Journal of the American Chemical Society,128(19):6274�6275, May 2006.

[142] Z. Y. Lu, H. Hu, W. T. Yang, and P. E. Marszaleky. Simulating force-induced conformational transitionsin polysaccharides with the smd replica exchange method. Biophysical Journal, 91(6):L57�L59, Sep 2006.

[143] P. Mori-Sanchez, A. J. Cohen, and W. T. Yang. Many-electron self-interaction error in approximatedensity functionals. Journal of Chemical Physics, 125(20):201102, Nov 2006.

[144] P. Mori-Sanchez, A. J. Cohen, and W. T. Yang. Self-interaction-free exchange-correlation functional forthermochemistry and kinetics. Journal of Chemical Physics, 124(9):091102, Mar 2006.

[145] M. L. Wang, Z. Y. Lu, and W. T. Yang. Nuclear quantum e�ects on an enzyme-catalyzed reactionwith reaction path potential: Proton transfer in triosephosphate isomerase. Journal of Chemical Physics,124(12):124516, Mar 2006.

[146] M. L. Wang, X. Q. Hu, D. N. Beratan, and W. T. Yang. Designing molecules by optimizing potentials.Journal of the American Chemical Society, 128(10):3228�3232, Mar 2006.

12

[147] Q. M. Zhang, Z. Y. Lu, H. Hu, W. T. Yang, and P. E. Marszalek. Direct detection of the formationof v-amylose helix by single molecule force spectroscopy. Journal of the American Chemical Society,128(29):9387�9393, Jul 2006.

[148] F. A. Bulat, T. Heaton-Burgess, A. J. Cohen, and W. T. Yang. Optimized e�ective potentials fromelectron densities in �nite basis sets. Journal of Chemical Physics, 127(17):174101, Nov 2007.

[149] S. K. Burger and W. Yang. Sequential quadratic programming method for determining the minimumenergy path. Journal of Chemical Physics, 127(16):164107, Oct 2007.

[150] A. J. Cohen, P. Mori-Sanchez, and W. T. Yang. Development of exchange-correlation functionals withminimal many-electron self-interaction error. Journal of Chemical Physics, 126(19):191109, May 2007.

[151] A. J. Cohen, P. Mori-Sanchez, and W. T. Yang. Assessment and formal properties of exchange-correlationfunctionals constructed from the adiabatic connection. Journal of Chemical Physics, 127(3):034101, Jul2007.

[152] T. Heaton-Burgess, F. A. Bulat, and W. T. Yang. Optimized e�ective potentials in �nite basis sets.Physical Review Letters, 98(25):256401, Jun 2007.

[153] T. Heaton-Burgess, P. Ayers, and W. T. Yang. Spin-potential functional formalism for current-carryingnoncollinear magnetic systems. Physical Review Letters, 98(3):036403, Jan 2007.

[154] T. Hori, H. Takahashi, S. I. Furukawa, M. Nakano, and W. T. Yang. Computational study on the relativeacidity of acetic acid by the qm/mm method combined with the theory of energy representation. Journalof Physical Chemistry B, 111(3):581�588, Jan 2007.

[155] H. Hu, Z. Y. Lu, and W. T. Yang. Fitting molecular electrostatic potentials from quantum mechanicalcalculations. Journal of Chemical Theory and Computation, 3(3):1004�1013, May-Jun 2007.

[156] H. Hu, Z. Y. Lu, and W. T. Yang. Qm/mm minimum free-energy path: Methodology and application totriosephosphate isomerase. Journal of Chemical Theory and Computation, 3(2):390�406, Mar-Apr 2007.

[157] H. Hu, Z. Y. Lu, M. Elstner, J. Hermans, and W. T. Yang. Simulating water with the self-consistent-charge density functional tight binding method: From molecular clusters to the liquid state. Journal ofPhysical Chemistry A, 111(26):5685�5691, Jul 2007.

[158] S. H. Ke, H. U. Baranger, and W. Yang. Electron transport through single conjugated organic molecules:Basis set e�ects in ab initio calculations. Journal of Chemical Physics, 127(14):144107, Oct 2007.

[159] S. H. Ke, H. U. Baranger, and W. T. Yang. Contact transparency of nanotube-molecule-nanotube junc-tions. Physical Review Letters, 99(14):146802, Oct 2007.

[160] S. H. Ke, H. U. Baranger, and W. T. Yang. Role of the exchange-correlation potential in ab initio electrontransport calculations. Journal of Chemical Physics, 126(20):201102, May 2007.

[161] S. Keinan, X. Q. Hu, D. N. Beratan, and W. T. Yang. Designing molecules with optimal properties usingthe linear combination of atomic potentials approach in an am1 semiempirical framework. Journal of

Physical Chemistry A, 111(1):176�181, Jan 2007.

[162] R. Liu, S. H. Ke, W. Yang, and H. U. Baranger. Cobaltocene as a spin �lter. Journal of Chemical Physics,127(14):141104, Oct 2007.

[163] W. Wang, J. Qiao, L. D. Wang, L. A. Duan, D. Q. Zhang, W. T. Yang, and Y. Qiu. Synthesis, structures,and optical properties of cadmium iodide/phenethylamine hybrid materials with controlled structures andemissions. Inorganic Chemistry, 46(24):10252�10260, Nov 2007.

[164] D. Balamurugan, W. T. Yang, and D. N. Beratan. Exploring chemical space with discrete, gradient, andhybrid optimization methods. Journal of Chemical Physics, 129(17):174105, Nov 2008.

13

[165] F. A. Bulat, S. H. Ke, W. Yang, and L. Couchman. Lead-molecule coupling e�ects on the distortion-dependent conductance of carbon nanotubes. Physical Review B, 77(15):153401, Apr 2008.

[166] S. K. Burger and W. T. Yang. Linear-scaling quantum calculations using non-orthogonal localized molec-ular orbitals. Journal of Physics-Condensed Matter, 20(29):294209, Jul 2008.

[167] A. J. Cohen, P. Mori-Sanchez, and W. T. Yang. Fractional charge perspective on the band gap in density-functional theory. Physical Review B, 77(11):115123, Mar 2008.

[168] A. J. Cohen, P. Mori-Sanchez, and W. T. Yang. Fractional spins and static correlation error in densityfunctional theory. Journal of Chemical Physics, 129(12):121104, Sep 2008.

[169] A. J. Cohen, P. Mori-Sanchez, and W. T. Yang. Insights into current limitations of density functionaltheory. Science, 321(5890):792�794, Aug 2008.

[170] K. Fujimoto and W. T. Yang. Density-fragment interaction approach for quantum-mechanical/molecular-mechanical calculations with application to the excited states of a mg2+-sensitive dye. Journal of ChemicalPhysics, 129(5):054102, Aug 2008.

[171] T. Heaton-Burgess, A. J. Cohen, W. T. Yang, and E. R. Davidson. Size extensivity of the direct optimizede�ective potential method. Journal of Chemical Physics, 128(11):114702, Mar 2008.

[172] T. Heaton-Burgess and W. T. Yang. Optimized e�ective potentials from arbitrary basis sets. Journal ofChemical Physics, 129(19):194102, Nov 2008.

[173] H. Hu, A. Boone, and W. T. Yang. Mechanism of omp decarboxylation in orotidine 5 '-monophosphatedecarboxylase. Journal of the American Chemical Society, 130(44):14493�14503, Nov 2008.

[174] H. Hu, Z. Y. Lu, J. M. Parks, S. K. Burger, and W. T. Yang. Quantum mechanics/molecular mechanicsminimum free-energy path for accurate reaction energetics in solution and enzymes: Sequential samplingand optimization on the potential of mean force surface. Journal of Chemical Physics, 128(3):034105, Jan2008.

[175] H. Hu and W. T. Yang. Free energies of chemical reactions in solution and in enzymes with ab initioquantum mechanics/molecular mechanics methods. Annual Review of Physical Chemistry, 59:573�601,2008.

[176] X. Q. Hu, D. N. Beratan, and W. T. Yang. A gradient-directed monte carlo approach to molecular design.Journal of Chemical Physics, 129(6):064102, Aug 2008.

[177] E. R. Johnson, P. Mori-Sanchez, A. J. Cohen, and W. T. Yang. Delocalization errors in density functionalsand implications for main-group thermochemistry. Journal of Chemical Physics, 129(20):204112, Nov 2008.

[178] S. H. Ke, W. T. Yang, and H. U. Baranger. Quantum-interference-controlled molecular electronics. NanoLetters, 8(10):3257�3261, Oct 2008.

[179] S. Keinan, M. J. Therien, D. N. Beratan, and W. T. Yang. Molecular design of porphyrin-based nonlinearoptical materials. Journal of Physical Chemistry A, 112(47):12203�12207, Nov 2008.

[180] S. Keinan, W. D. Paquette, J. J. Skoko, D. N. Beratan, W. T. Yang, S. Shinde, P. A. Johnston, J. S. Lazo,and P. Wipf. Computational design, synthesis and biological evaluation of para-quinone-based inhibitorsfor redox regulation of the dual-speci�city phosphatase cdc25b. Organic & Biomolecular Chemistry,6(18):3256�3263, Sep 2008.

[181] H. Lee, K. W. Kim, J. Park, H. Kim, S. Kim, D. Kim, X. Q. Hu, W. T. Yang, and J. Y. Hong. Ageneral strategy for construction of both 2,6-cis- and 2,6-trans-disubstituted tetrahydropyrans: Substrate-controlled asymmetric total synthesis of (+)-scanlonenyne. Angewandte Chemie-International Edition,47(22):4200�4203, 2008.

14

[182] Z. Li, C. Y. Wang, X. Zhang, S. H. Ke, and W. Yang. First-principles study for transport properties of arm-chair carbon nanotubes with a double vacancy under strain. Journal of Applied Physics, 103(11):113714,Jun 2008.

[183] Z. Li, C. Y. Wang, X. Zhang, S. H. Ke, and W. T. Yang. Transport properties of an armchair carbonnanotube with a double vacancy under stretching. Journal of Physics-Condensed Matter, 20(34):345225,Aug 2008.

[184] P. Mori-Sanchez, A. J. Cohen, and W. T. Yang. Localization and delocalization errors in density functionaltheory and implications for band-gap prediction. Physical Review Letters, 100(14):146401, Apr 2008.

[185] J. M. Parks, H. Hu, A. J. Cohen, and W. T. Yang. A pseudobond parametrization for improved elec-trostatics in quantum mechanical/molecular mechanical simulations of enzymes. Journal of Chemical

Physics, 129(15):154106, Oct 2008.

[186] J. M. Parks, R. K. Kondru, H. Hu, D. N. Beratan, and W. T. Yang. Hepatitis c virus ns5b polymerase:Qm/mm calculations show the important role of the internal energy in ligand binding. Journal of PhysicalChemistry B, 112(10):3168�3176, Mar 2008.

[187] D. Q. Xiao, F. A. Bulat, W. T. Yang, and D. N. Beratan. A donor-nanotube paradigm for nonlinearoptical materials. Nano Letters, 8(9):2814�2818, Sep 2008.

[188] D. Q. Xiao, W. T. Yang, and D. N. Beratan. Inverse molecular design in a tight-binding framework.Journal of Chemical Physics, 129(4):044106, Jul 2008.

[189] X. C. Zeng, H. Hu, X. Q. Hu, A. J. Cohen, and W. T. Yang. Ab initio quantum mechanical/molecularmechanical simulation of electron transfer process: Fractional electron approach. Journal of Chemical

Physics, 128(12):124510, Mar 2008.

[190] I. A. Balabin, W. T. Yang, and D. N. Beratan. Coarse-grained modeling of allosteric regulation inprotein receptors. Proceedings of the National Academy of Sciences of the United States of America,106(34):14253�14258, Aug 2009.

[191] F. A. Bulat, L. Couchman, and W. T. Yang. Contact geometry and conductance of crossed nanotubejunctions under pressure. Nano Letters, 9(5):1759�1763, May 2009.

[192] G. ANDRES CISNEROS and WEI Tao YANG. Comparison of reaction barriers in energy and free energyfor enzyme catalysis. In D.M. York and T.-S. Lee, editors, Multi-scale Quantum Models for Biocatalysis,pages 57�78. Springer-Verlag, London, 2009.

[193] A. J. Cohen, P. Mori-Sanchez, and W. T. Yang. Second-order perturbation theory with fractional chargesand fractional spins. Journal of Chemical Theory and Computation, 5(4):786�792, Apr 2009.

[194] X. Q. Hu, D. N. Beratan, and W. T. Yang. A gradient-directed monte carlo method for global optimizationin a discrete space: Application to protein sequence design and folding. Journal of Chemical Physics,131(15):154117, Oct 2009.

[195] H. Hu and W. T. Yang. Development and application of ab initio qm/mm methods for mechanisticsimulation of reactions in solution and in enzymes. Journal of Molecular Structure-Theochem, 898(1-3):17�30, Mar 2009.

[196] X. Q. Hu, D. N. Beratan, and W. T. Yang. Emergent strategies for inverse molecular design. Science inChina Series B-Chemistry, 52(11):1769�1776, Nov 2009.

[197] A. C. Kasper, E. J. Moon, X. Q. Hu, Y. Park, C. M. Wooten, H. Kim, W. T. Yang, M. W. Dewhirst, andJ. Y. Hong. Analysis of hif-1 inhibition by manassantin a and analogues with modi�ed tetrahydrofurancon�gurations. Bioorganic & Medicinal Chemistry Letters, 19(14):3783�3786, Jul 2009.

[198] S. H. Ke, M. Yang, S. Curtarolo, and H. U. Baranger. Thermopower of molecular junctions: An ab initiostudy. Nano Letters, 9(3):1011�1014, Mar 2009.

15

[199] Z. Li, C. Y. Wang, S. H. Ke, and W. Yang. First-principles study for transport properties of defectivecarbon nanotubes with oxygen adsorption. European Physical Journal B, 69(3):375�382, Jun 2009.

[200] P. Mori-Sanchez, A. J. Cohen, and W. T. Yang. Discontinuous nature of the exchange-correlation func-tional in strongly correlated systems. Physical Review Letters, 102(6):066403, Feb 2009.

[201] J. M. Parks, H. Hu, J. Rudolph, and W. T. Yang. Mechanism of cdc25b phosphatase with the smallmolecule substrate p-nitrophenyl phosphate from qm/mm-mfep calculations. Journal of Physical Chem-istry B, 113(15):5217�5224, Apr 2009.

[202] B. C. Rinderspacher, J. Andzelm, A. Rawlett, J. Dougherty, D. N. Beratan, and W. T. Yang. Discreteoptimization of electronic hyperpolarizabilities in a chemical subspace. Journal of Chemical Theory and

Computation, 5(12):3321�3329, Dec 2009.

[203] X. C. Zeng, H. Hu, X. Q. Hu, and W. T. Yang. Calculating solution redox free energies with ab initioquantum mechanical/molecular mechanical minimum free energy path method. Journal of Chemical

Physics, 130(16):164111, Apr 2009.

[204] Z. F. Chen, J. J. Concepcion, X. Q. Hu, W. T. Yang, P. G. Hoertz, and T. J. Meyer. Concerted o atom-proton transfer in the o-o bond forming step in water oxidation. Proceedings of the National Academy of

Sciences of the United States of America, 107(16):7225�7229, Apr 2010.

[205] G. L. Cui and W. T. Yang. Challenges with range-separated exchange-correlation functionals in time-dependent density functional theory calculations. Molecular Physics, 108(19-20):2745�2750, 2010.

[206] G. L. Cui, W. H. Fang, and W. T. Yang. Reformulating time-dependent density functional theory withnon-orthogonal localized molecular orbitals. Physical Chemistry Chemical Physics, 12(2):416�421, 2010.

[207] G. L. Cui, W. H. Fang, and W. T. Yang. E�cient construction of nonorthogonal localized molecularorbitals in large systems. Journal of Physical Chemistry A, 114(33):8878�8883, Aug 2010.

[208] J. T. Hammill, J. Contreras-Garcia, A. M. Virshup, D. N. Beratan, W. T. Yang, and P. Wipf. Synthesisand chemical diversity analysis of bicyclo 3.3.1 non-3-en-2-ones. Tetrahedron, 66(31):5852�5862, Jul 2010.

[209] T. Heaton-Burgess and W. T. Yang. Structural manifestation of the delocalization error of density func-tional approximations: C4n+2 rings and c-20 bowl, cage, and ring isomers. Journal of Chemical Physics,132(23):234113, Jun 2010.

[210] X. Q. Hu, H. Hu, D. N. Beratan, and W. T. Yang. A gradient-directed monte carlo approach for proteindesign. Journal of Computational Chemistry, 31(11):2164�2168, Aug 2010.

[211] X. Q. Hu, D. Q. Xiao, S. Keinan, I. Asselberghs, M. J. Therien, K. Clays, W. T. Yang, and D. N. Beratan.Predicting the frequency dispersion of electronic hyperpolarizabilities on the basis of absorption data andthomas-kuhn sum rules. Journal of Physical Chemistry C, 114(5):2349�2359, Feb 2010.

[212] H. Hu and W. T. Yang. Elucidating solvent contributions to solution reactions with ab initio qm/mmmethods. Journal of Physical Chemistry B, 114(8):2755�2759, Mar 2010.

[213] X. Q. Hu and W. T. Yang. Accelerating self-consistent �eld convergence with the augmented roothaan-hallenergy function. Journal of Chemical Physics, 132(5):054109, Feb 2010.

[214] E. R. Johnson, W. T. Yang, and E. R. Davidson. Spin-state splittings, highest-occupied-molecular-orbitaland lowest-unoccupied-molecular-orbital energies, and chemical hardness. Journal of Chemical Physics,133(16):164107, Oct 2010.

[215] E. R. Johnson, S. Keinan, P. Mori-Sanchez, J. Contreras-Garcia, A. J. Cohen, and W. T. Yang. Revealingnoncovalent interactions. Journal of the American Chemical Society, 132(18):6498�6506, May 2010.

[216] S. H. Ke, R. Liu, W. T. Yang, and H. U. Baranger. Time-dependent transport through molecular junctions.Journal of Chemical Physics, 132(23):234105, Jun 2010.

16

[217] W. Lee, X. C. Zeng, H. X. Zhou, V. Bennett, W. T. Yang, and P. E. Marszalek. Full reconstructionof a vectorial protein folding pathway by atomic force microscopy and molecular dynamics simulations.Journal of Biological Chemistry, 285(49):38167�38172, Dec 2010.

[218] X. C. Zeng, H. Hu, H. X. Zhou, P. E. Marszalek, and W. T. Yang. Equilibrium sampling for biomoleculesunder mechanical tension. Biophysical Journal, 98(4):733�740, Feb 2010.

[219] X. Zheng, S. H. Ke, and W. T. Yang. Conductive junctions with parallel graphene sheets. Journal of

Chemical Physics, 132(11):114703, Mar 2010.

[220] J. Contreras-Garcia, W. T. Yang, and E. R. Johnson. Analysis of hydrogen-bond interaction potentialsfrom the electron density: Integration of noncovalent interaction regions. Journal of Physical ChemistryA, 115(45):12983�12990, Nov 2011.

[221] J. Contreras-Garcia, E. R. Johnson, S. Keinan, R. Chaudret, J. P. Piquemal, D. N. Beratan, and W. T.Yang. Nciplot: A program for plotting noncovalent interaction regions. Journal of Chemical Theory and

Computation, 7(3):625�632, Mar 2011.

[222] G. L. Cui and W. T. Yang. Conical intersections in solution: Formulation, algorithm, and implemen-tation with combined quantum mechanics/molecular mechanics method. Journal of Chemical Physics,134(20):204115, May 2011.

[223] D. H. Ess, E. R. Johnson, X. Q. Hu, and W. T. Yang. Singlet-triplet energy gaps for diradicals fromfractional-spin density-functional theory. Journal of Physical Chemistry A, 115(1):76�83, Jan 2011.

[224] X. Q. Hu, H. Hu, J. A. Melvin, K. W. Clancy, D. G. McCa�erty, and W. T. Yang. Autocatalyticintramolecular isopeptide bond formation in gram-positive bacterial pili: A qm/mm simulation. Journalof the American Chemical Society, 133(3):478�485, Jan 2011.

[225] N. Shenvi, J. E. Subotnik, and W. T. Yang. Simultaneous-trajectory surface hopping: A parameter-free algorithm for implementing decoherence in nonadiabatic dynamics. Journal of Chemical Physics,134(14):144102, Apr 2011.

[226] N. Shenvi, J. E. Subotnik, and W. T. Yang. Phase-corrected surface hopping: Correcting the phaseevolution of the electronic wavefunction. Journal of Chemical Physics, 135(2):024101, Jul 2011.

[227] N. Shenvi and W. T. Yang. An algebraic operator approach to electronic structure. Journal of ChemicalPhysics, 135(24):244111, Dec 2011.

[228] Z. G. Sun and W. T. Yang. An exact short-time solver for the time-dependent schrodinger equation.Journal of Chemical Physics, 134(4):041101, Jan 2011.

[229] E. S. Tam, J. J. Parks, W. W. Shum, Y. W. Zhong, M. B. Santiago-Berrios, X. Zheng, W. T. Yang,G. K. L. Chan, H. D. Abruna, and D. C. Ralph. Single-molecule conductance of pyridine-terminateddithienylethene switch molecules. Acs Nano, 5(6):5115�5123, Jun 2011.

[230] P. Wu, X. Q. Hu, and W. T. Yang. lambda-metadynamics approach to compute absolute solvation freeenergy. Journal of Physical Chemistry Letters, 2(17):2099�2103, Sep 2011.

[231] X. Zheng, A. J. Cohen, P. Mori-Sanchez, X. Q. Hu, and W. T. Yang. Improving band gap prediction indensity functional theory from molecules to solids. Physical Review Letters, 107(2):026403, Jul 2011.

[232] J. Cho, Q. B. Lin, S. Yang, J. G. Simmons, Y. W. Cheng, E. Lin, J. Q. Yang, J. V. Foreman, H. O. Everitt,W. T. Yang, J. Kim, and J. Liu. Sulfur-doped zinc oxide (zno) nanostars: Synthesis and simulation ofgrowth mechanism. Nano Research, 5(1):20�26, Jan 2012.

[233] A. J. Cohen, P. Mori-Sanchez, and W. T. Yang. Challenges for density functional theory. Chemical

Reviews, 112(1):289�320, Jan 2012.

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[234] F. De Vleeschouwer, W. T. Yang, D. N. Beratan, P. Geerlings, and F. De Proft. Inverse design of moleculeswith optimal reactivity properties: acidity of 2-naphthol derivatives. Physical Chemistry Chemical Physics,14(46):16002�16013, 2012.

[235] N. Gillet, R. Chaudret, J. Contreras-Garcia, W. T. Yang, B. Silvi, and J. P. Piquemal. Coupling quantuminterpretative techniques: Another look at chemical mechanisms in organic reactions. Journal of ChemicalTheory and Computation, 8(11):3993�3997, Nov 2012.

[236] X. Q. Hu, Y. D. Jin, X. C. Zeng, H. Hu, and W. T. Yang. Liquid water simulations with the densityfragment interaction approach. Physical Chemistry Chemical Physics, 14(21):7700�7709, 2012.

[237] N. Jiang, G. Zuber, S. Keinan, A. Nayak, W. T. Yang, M. J. Therien, and D. N. Beratan. Design ofcoupled porphyrin chromophores with unusually large hyperpolarizabilities. Journal of Physical ChemistryC, 116(17):9724�9733, May 2012.

[238] E. R. Johnson, J. Contreras-Garcia, and W. T. Yang. Density-functional errors in alkanes: A real-spaceperspective. Journal of Chemical Theory and Computation, 8(8):2676�2681, Aug 2012.

[239] W. Lee, X. C. Zeng, K. Rotolo, M. Yang, C. J. Scho�eld, V. Bennett, W. T. Yang, and P. E. Marszalek.Mechanical anisotropy of ankyrin repeats. Biophysical Journal, 102(5):1118�1126, Mar 2012.

[240] X. S. Lin, X. Q. Hu, J. J. Concepcion, Z. F. Chen, S. B. Liu, T. J. Meyer, and W. T. Yang. Theoreticalstudy of catalytic mechanism for single-site water oxidation process. Proceedings of the National Academyof Sciences of the United States of America, 109(39):15669�15672, Sep 2012.

[241] N. Makri, M. Head-Gordon, D. Chandler, and W. T. Yang. Special issue: Quantum molecular dynamics:A festschrift in honour of william h. miller introduction. Molecular Physics, 110(9-10):493�493, 2012.

[242] P. Mori-Sanchez, A. J. Cohen, and W. T. Yang. Failure of the random-phase-approximation correlationenergy. Physical Review A, 85(4):042507, Apr 2012.

[243] D. G. Peng, X. Q. Hu, D. Devarajan, D. H. Ess, E. R. Johnson, and W. T. Yang. Variational fractional-spindensity-functional theory for diradicals. Journal of Chemical Physics, 137(11):114112, Sep 2012.

[244] D. G. Peng, B. Zhao, A. J. Cohen, X. Q. Hu, and W. T. Yang. Optimized e�ective potential for calculationswith orbital-free potential functionals. Molecular Physics, 110(9-10):925�934, 2012.

[245] N. Shenvi and W. T. Yang. Achieving partial decoherence in surface hopping through phase correction.Journal of Chemical Physics, 137(22):22A528, Dec 2012.

[246] Z. G. Sun, W. T. Yang, and D. H. Zhang. Higher-order split operator schemes for solving the schrodingerequation in the time-dependent wave packet method: applications to triatomic reactive scattering calcu-lations. Physical Chemistry Chemical Physics, 14(6):1827�1845, 2012.

[247] Xiancheng Zeng Whasil Lee, Piotr E. Marszalek and Weitao Yang. Mechanics of polysaccharides. In Nico-las Willet Anne-Sophie Duwez, editor, Molecular Manipulation with Atomic Force Microscopy, page 83.Taylor and Francis Group, Boca Raton, 2012.

[248] P. Wu, G. A. Cisneros, H. Hu, R. Chaudret, X. Q. Hu, and W. T. Yang. Catalytic mechanism of 4-oxalocrotonate tautomerase: Signi�cances of protein-protein interactions on proton transfer pathways.Journal of Physical Chemistry B, 116(23):6889�6897, Jun 2012.

[249] Y. H. Xu, B. J. Wang, S. H. Ke, W. T. Yang, and A. Z. Alzahrani. Highly tunable spin-dependentelectron transport through carbon atomic chains connecting two zigzag graphene nanoribbons. Journal

of Chemical Physics, 137(10):104107, Sep 2012.

[250] W. T. Yang, A. J. Cohen, F. De Proft, and P. Geerlings. Analytical evaluation of fukui functions andreal-space linear response function. Journal of Chemical Physics, 136(14):144110, Apr 2012.

[251] W. T. Yang, A. J. Cohen, and P. Mori-Sanchez. Derivative discontinuity, bandgap and lowest unoccupiedmolecular orbital in density functional theory. Journal of Chemical Physics, 136(20):204111, May 2012.

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[252] X. C. Zeng, X. Q. Hu, and W. T. Yang. Fragment-based quantum mechanical/molecular mechanical sim-ulations of thermodynamic and kinetic process of the ru2+-ru3+ self-exchange electron transfer. Journalof Chemical Theory and Computation, 8(12):4960�4967, Dec 2012.

[253] X. Zheng, M. Liu, E. R. Johnson, J. Contreras-Garcia, and W. T. Yang. Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains. Journal of ChemicalPhysics, 137(21):214106, Dec 2012.

[254] H. van Aggelen, Y. Yang, and W. T. Yang. Exchange-correlation energy from pairing matrix �uctuationand the particle-particle random-phase approximation. Physical Review A, 88(3):030501, Sep 2013.

[255] R. Chaudret, J. M. Parks, and W. T. Yang. Pseudobond parameters for qm/mm studies involvingnucleosides, nucleotides, and their analogs. Journal of Chemical Physics, 138(4):045102, Jan 2013.

[256] F. De Vleeschouwer, A. Chanldsjijev, W. T. Yang, P. Geerlings, and F. De Proft. Pushing the boundariesof intrinsically stable radicals: Inverse design using the thiadiazinyl radical as a template. Journal of

Organic Chemistry, 78(7):3151�3158, Apr 2013.

[257] Y. D. Jin, E. R. Johnson, X. Q. Hu, W. T. Yang, and H. Hu. Contributions of pauli repulsions to theenergetics and physical properties computed in qm/mm methods. Journal of Computational Chemistry,34(27):2380�2388, Oct 2013.

[258] D. G. Peng, S. N. Steinmann, H. van Aggelen, and W. T. Yang. Equivalence of particle-particle randomphase approximation correlation energy and ladder-coupled-cluster doubles. Journal of Chemical Physics,139(10):104112, Sep 2013.

[259] L. Peng, F. L. Gu, and W. T. Yang. E�ective preconditioning for ab initio ground state energy minimiza-tion with non-orthogonal localized molecular orbitals. Physical Chemistry Chemical Physics, 15(37):15518�15527, 2013.

[260] D. G. Peng and W. T. Yang. Fukui function and response function for nonlocal and fractional systems.Journal of Chemical Physics, 138(18):184108, May 2013.

[261] Z. N. Scholl, W. T. Yang, and P. E. Marszalek. Improving single molecule force spectroscopy throughautomated real-time data collection and quanti�cation of experimental conditions. Biophysical Journal,104(2):512A�512A, Jan 2013.

[262] N. Shenvi, H. van Aggelen, Y. Yang, W. T. Yang, C. Schwerdtfeger, and D. Mazziotti. The tensorhypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with o(r(4))scaling. Journal of Chemical Physics, 139(5):054110, Aug 2013.

[263] S. N. Steinmann and W. T. Yang. Wave function methods for fractional electrons. Journal of ChemicalPhysics, 139(7):074107, Aug 2013.

[264] A. M. Virshup, J. Contreras-Garcia, P. Wipf, W. T. Yang, and D. N. Beratan. Stochastic voyages intouncharted chemical space produce a representative library of all possible drug-like compounds. Journal

of the American Chemical Society, 135(19):7296�7303, May 2013.

[265] J. Wang and W. T. Yang. Concerted proton transfer mechanism of clostridium thermocellum ribose-5-phosphate isomerase. Journal of Physical Chemistry B, 117(32):9354�9361, Aug 2013.

[266] P. Wu, R. Chaudret, X. Q. Hu, and W. T. Yang. Noncovalent interaction analysis in �uctuating environ-ments. Journal of Chemical Theory and Computation, 9(5):2226�2234, May 2013.

[267] W. T. Yang, P. Mori-Sanchez, and A. J. Cohen. Extension of many-body theory and approximate densityfunctionals to fractional charges and fractional spins. Journal of Chemical Physics, 139(10):104114, Sep2013.

[268] Y. Yang, H. van Aggelen, S. N. Steinmann, D. Peng, andW. T. Yang. Benchmark tests and spin adaptationfor the particle-particle random phase approximation. Journal of Chemical Physics, 139(17):174110, Nov2013.

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[269] Y. Yang, H. van Aggelen, and W. T. Yang. Double, rydberg and charge transfer excitations from pair-ing matrix �uctuation and particle-particle random phase approximation. Journal of Chemical Physics,139(22):224105, Dec 2013.

[270] D. Zhang, S. N. Steinmann, and W. T. Yang. Dynamical second-order bethe-salpeter equation kernel:A method for electronic excitation beyond the adiabatic approximation. Journal of Chemical Physics,139(15):154109, Oct 2013.

[271] X. Zheng, T. Zhou, and W. T. Yang. A nonempirical scaling correction approach for density func-tional methods involving substantial amount of hartree-fock exchange. Journal of Chemical Physics,138(17):174105, May 2013.

[272] H. van Aggelen, Y. Yang, and W. T. Yang. Exchange-correlation energy from pairing matrix �uctuationand the particle-particle random phase approximation. Journal of Chemical Physics, 140(18):18A511,May 2014.

[273] R. Chaudret, J. Contreras-Garcia, M. Decey, O. Parisel, W. T. Yang, and J. P. Piquemal. Revisiting h2onucleation around au+ and hg2+: The peculiar "pseudo-soft" character of the gold cation. Journal of

Chemical Theory and Computation, 10(5):1900�1909, May 2014.

[274] A. T. Franks, D. G. Peng, W. T. Yang, and K. J. Franz. Characterization of a photoswitching chelator withlight-modulated geometric, electronic, and metal-binding properties. Inorganic Chemistry, 53(3):1397�1405, Feb 2014.

[275] H. Guo, D. Q. Xie, and W. T. Yang. A tribute to guosen yan. Theoretical Chemistry Accounts,133(12):1581, Oct 2014.

[276] Y. C. Li, A. Nese, X. Q. Hu, N. V. Lebedeva, T. W. LaJoie, J. Burdynska, M. C. Stefan, W. You, W. T.Yang, K. Matyjaszewski, and S. S. Sheiko. Shifting electronic structure by inherent tension in molecularbottlebrushes with polythiophene backbones. Acs Macro Letters, 3(8):738�742, Aug 2014.

[277] D. G. Peng, H. van Aggelen, Y. Yang, and W. T. Yang. Linear-response time-dependent density-functionaltheory with pairing �elds. Journal of Chemical Physics, 140(18):18A522, May 2014.

[278] D. G. Peng, Y. Yang, P. Zhang, and W. T. Yang. Restricted second random phase approximations andtamm-danco� approximations for electronic excitation energy calculations. Journal of Chemical Physics,141(21):214102, Dec 2014.

[279] Z. N. Scholl, W. T. Yang, and P. E. Marszalek. Chaperones rescue luciferase folding by separating itsdomains. Journal of Biological Chemistry, 289(41):28607�28618, Oct 2014.

[280] N. Shenvi, H. van Aggelen, Y. Yang, and W. T. Yang. Tensor hypercontracted pprpa: Reducing the costof the particle-particle random phase approximation from o(r(6)) to o(r(4)). Journal of Chemical Physics,141(2):024119, Jul 2014.

[281] N. Q. Su, W. T. Yang, P. Mori-Sanchez, and X. Xu. Fractional charge behavior and band gap predictionswith the xyg3 type of doubly hybrid density functionals. Journal of Physical Chemistry A, 118(39):9201�9211, Oct 2014.

[282] Y. Yang, D. G. Peng, J. F. Lu, and W. T. Yang. Excitation energies from particle-particle random phaseapproximation: Davidson algorithm and benchmark studies. Journal of Chemical Physics, 141(12):124104,Sep 2014.

[283] W. T. Yang. Preface: Special topic on advances in density functional theory. Journal of Chemical Physics,140(18):18A101, May 2014.

[284] Y. F. Yu, S. Y. Huang, Y. P. Li, S. N. Steinmann, W. T. Yang, and L. Y. Cao. Layer-dependentelectrocatalysis of mos2 for hydrogen evolution. Nano Letters, 14(2):553�558, Feb 2014.

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[285] C. Li, X. Zheng, A. J. Cohen, P. Mori-Sanchez, and W. T. Yang. Local scaling correction for reducingdelocalization error in density functional approximations. Physical Review Letters, 114(5):053001, Feb2015.

[286] S. P. Li, L. P. Hu, L. Peng, W. T. Yang, and F. L. Gu. Coupled-perturbed scf approach for calculatingstatic polarizabilities and hyperpolarizabilities with nonorthogonal localized molecular orbitals. Journal

of Chemical Theory and Computation, 11(3):923�931, Mar 2015.

[287] C. Rupakheti, A. Virshup, W. T. Yang, and D. N. Beratan. Strategy to discover diverse optimal moleculesin the small molecule universe. Journal of Chemical Information and Modeling, 55(3):529�537, Mar 2015.

[288] Z. N. Scholl, W. T. Yang, and P. E. Marszalek. Direct observation of multimer stabilization in themechanical unfolding pathway of a protein undergoing oligomerization. Acs Nano, 9(2):1189�1197, Feb2015.

[289] D. Zhang, D. G. Peng, P. Zhang, and W. T. Yang. Analytic gradients, geometry optimization and excitedstate potential energy surfaces from the particle-particle random phase approximation. Physical ChemistryChemical Physics, 17(2):1025�1038, 2015.

[290] D. D. Zhang, X. Zheng, C. Li, and W. T. Yang. Orbital relaxation e�ects on kohn-sham frontier orbitalenergies in density functional theory. Journal of Chemical Physics, 142(15):154113, Apr 2015.

Books

� Robert G. Parr and Weitao Yang, Density-Functional Theory of Atoms and Molecules, Oxford UniversityPress (1989).

� Weitao Yang, Mel Levy, and S. Trickey, ed., �Special issue: Symposium on density functional and appli-cations (Part I of II)�, Int. J. Quantum Chem., 69 (1998).

Distingushed Lectures

1. New Century Forum Distinguished Lecture, �Free Energy and Mechanism of Chemical Reactions in Solu-tion and in Enzymes�, South China Normal University, Guangzhou, China, December 9, 2009.

2. Salvay Lecture, the Inaugaural Lecture, �The wonder of electron density: from half an electron to the non-covalent interactions of biomolecular complexes�, the International Solvay Institutes, Brussels, November9, 2010.

3. Salvay Lecture,�Free energies and mechanisms of chemical reactions in solution and in enzymes with DFTQM/MM method�, the International Solvay Institutes, Brussels, November 23, 2010.

4. Salvay Lecture,�Design of molecules with inverse calculation�, the International Solvay Institutes, Brussels,November 26, 2010.

5. ACS Award Address, �Progress in Fractional Perspectives of DFT and Multiscale Simulations�, AmericanChemical Society National Meeting, Symposium in Honor of Weitao Yang, San Diego, California, March25 - 29, 2012.

6. Distinguished Lecture in Computational and Mathematical Biology, �Simulating chemical and redox pro-cesses in solution and in enzymes with multiscale approaches�, University of California, Irvine, February18, 2014,

7. Jones Lecture, �The wonders of electron density: from half an electron to the noncovalent interactionsof biomolecular complexes�, Department of Chemistry, Queen's University, Kingston, Canada, March 14,2014

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8. Florida Award Address, �The Wonders of Electron Density: from Half of an Electron to the Noncova-lent Interactions of Biomolecular Complexes�, American Chemical Society Florida Annual Meeting andExposition (FAME) 2014, Tampa, Florida, May 10, 2014.

9. The Inaugural Pariser-Parr Lecture, �The wonders of electron density: from half an electron to the non-covalent interactions of biomolecular complexes�, Department of Chemistry, University of North Carolina,Chapel Hill, September 22, 2014.

Keynote, Plenary and Invited Presentations at Conferences

1. Invited Talk, the A. John Coleman Symposium, Queen's University, Kingston, Canada, 1985.

2. Invited Talk, Chemistry Department Short Course Program, University of North Carolina, Chapel Hill,1986.

3. Invited Talk, Symposium in Honor of Ernest L. Eliel and Robert G. Parr, Chapel Hill, North

4. Invited Talk, �Recent Computational Advances in Density-Functional Theory�, 4th Annual Symposium ofthe North Carolina Section of the American Chemical Society, North Carolina State University, 1990.

5. Invited Talk, �Density-Functional Theory of Large Molecules�, Twentieth Southeastern Theoretical Chem-istry Association Conference, Clemson University, 1991.

6. Invited Talk, �Direct Calculation of Electron Density in Density-Functional Theory�, The Third AnnualWorkshop on Recent Developments in Electronic Structure Algorithms, Cornell University, 1991.

7. Invited Talk, �Direct Calculation of Electron Density: A Divide-and-Conquer Approach to Large Molecules�,The VIIth International Congress of Quantum Chemistry, Menton, France, 1991.

8. Invited Talk, �Density-Functional Theory of Large Systems: a divide-and-conquer approach� XVIth In-ternational Workshop on Condensed-Matter Theories, San Juan, Puerto Rico, 1992.

9. Invited Talk, �Direct Calculation of Electron Density for Molecules and Solids�, NSERC-CAP SummerInstitute in Theoretical Physics, Workshop on Density-Functional Theory: Methods and Applications,Kingston, Canada, 1992.

10. Invited Talk, �Density Functional Approach to Large Molecules�, 76th Canadian Society for ChemistryConference and Exhibition, Sherbrooke, Canada, 1993.

11. Invited Talk, �Density-Functional Computation of Large Molecular Systems�, The 1994 Society for Com-puter Simulation Multiconference, La Jolla, San Diego, California, April 9-4, 1994.

12. Invited Plenary Lecture, �A Divide-and-Conquer Method and Its Applications to Large Molecules�, the2nd Canadian Computational Chemistry Conference, Kingston, Ontario, Canada, May 21-25, 1994.

13. Invited Plenary Lecture, �Density-Functional Approach to Large Molecules�, Satellite Symposium of the8th International Congress of Quantum Chemistry: Thirty Years of Density-Functional Theory, Cracow,Poland, June 13-16, 1994.

14. Invited Serial Lectures, �Four Lectures on Density-Functional Theory�, the 1994 International SeminarSeries on Theoretical Chemistry Development, Nanjing University, Nanjing, China, June 24-July 3, 1994.

15. Invited Talk, �Theory and Applications of an O(N) Method for Electronic Structure Calculations�, Density-Functional Theory Research Program, the Institute of Theoretical Physics, University of California, SantaBarbara, California, July 5-29, 1994.

16. Invited Talk, �Theory and Applications of a Divide-and-Conquer Method for Large Molecules�, in theInternational Workshop � Electronic Structure Methods for Truely Large Systems: Moving the Frontiersin Quantum Chemistry�, Braunlage, Germany, August 1-7, 1994.

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17. Invited Talk, �A Divide-and-Conquer Method and Its Application to the Modeling of Large Moleculeson Parallel Computers�, International Conference on Computing in Environmental Management, Raleigh,North Carolina, November 30-December 2, 1994.

18. Invited Talk, �A Divide-and-Conquer Density-Functional Approach for Large Molecules: Analytic energyGradients and Geometry Optimization�, The Thirty-Fifth Sanibel Symposium, St. Augustine, Florida,February 25 - March 4, 1995.

19. Invited Talk, �Density-Functional Approach for Large Molecules: Theory and Applications�, 209th Amer-ican Chemical Society National Meeting, Anahaim, California, April 2-6, 1995.

20. Invited Talk, �The Divide-and-Conquer Strategy for Linear Scaling Electronic Structure Calculations�,CECAM Workshop on Linear Scaling Methods in Electronic Structure Theory, Lyon, France, July 5-7,1995.

21. Invited Plenary Lecture, �Linear Scaling Methods for Electronic Structure Calculations: The Divide-and-Conquer Strategy�, The 12th Canadian Symposium on Theoretical Chemistry, Fredericton, Canada,August 6-11, 1995.

22. Invited Talk, �The Divide-and-Conquer Density-Functional Approach for Large Molecules: Analytic En-ergy Gradients and Geometry Optimization�, The First Conference for Worldwide Young Chinese Chemists,Beijing, China, August 20-24, 1995.

23. Invited Talk, �Linear Scaling Methods for Density-Functional Calculations�, 6th International Conferenceon the Applications of Density-Functional Theory in Chemistry and Physics, Paris, France, August 29-September 1, 1995.

24. Invited Talk, �Linear Scaling Quantum Mechanical Studies of Biological Macromolecules in Solution�,March Meeting of the American Physical Society, St. Louis, Missouri, March 18-22, 1996.

25. Invited Talk, �Towards Linear Scaling Computation for Large Molecules with Density-Functional Theory�,The Second International Conference on Theoretical Chemical Physics, New Orleans, Louisiana, April 8-13, 1996.

26. Invited Talk, �Towards Linear Scaling Computation for Large Molecules with Density-Functional Theory�,International Workshop on Density Functional Theory, Brisbane, Australia, July 14-20, 1996.

27. Invited Talk, �Describing Van der Waals Interactions with GGA ?�, CECAM Workshop �Going Beyondthe Local Density Approximation in Physics and Chemistry�, Lyon, France, September 9-14, 1996.

28. Invited Talk, �Quantum Mechanical Study of Aqueous Polarization E�ects in Biological Macromolecules�,Symposium on Computational Structural Biology: Basics to Drug Design, University of North Carolina-Chapel Hill, February 25, 1997.

29. Invited Talk, �Absolute Energy Minimum Principles for Linear-Scaling Electronic Structure Calculations�,Symposium on Density Functional Theory and Applications, A Satellite Symposium of the 9th Interna-tional Congress of Quantum Chemistry, Durham, North Carolina, June 3-7, 1997.

30. Invited Talk, �Theory and Applications of Linear Scaling Electronic Structure Methods�, the 9th Interna-tional Congress of Quantum Chemistry, Atlanta, June 9-14, 1997.

31. Invited Talk, �New developments in O(N) methods, divide-and-conquer approach to embedded calculationsof solids and surfaces�, CECAM Workshop �Reactivity at Surfaces�, Lyon, France, August 28-30, 1997.

32. Invited Talk, �Quantum Mechanical Study of Macromolecules with a Continuum Model of Solvent�, 214thAmerican Chemical Society National Meeting, Las Vegas, Nevada, September 7-11, 1997.

33. Invited Talk, �Recent Development of Linear Scaling Quantum Mechanical Methods for Large Systems�,214th American Chemical Society National Meeting, Las Vegas, Nevada, September 7-11, 1997.

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34. Invited Talk, �Density Functional Method for Large Systems: Theory and Application�, the 5th ChemicalCongress of North America, Cancun, Mexico, November 12-17, 1997.

35. Invited Talk, �Divide-And-Conquer Approach to the Simulation of Large Systems�, the American PhysicalSociety, Los Angeles, March 15-20, 1998.

36. Invited Talk, �Linear-Scaling Quantum Mechanical Methods and Applications�, Gordon Research Confer-ence on Computational Chemistry, Tilton, New Hampshire, June 28-July 3, 1998.

37. Invited Talk, �Linear Scaling Methods and Applications to Biological Systems�, Cecam Workshop, LocalOrbital Methods for Large Scale Atomistic Simulations, Lyon, France, July 22-25 1998.

38. Invited Talk, �Linear scaling methods and density functional theory�, International Symposium on theDiscrete Variational Method and Applications, Beijing and Chengdu, China, August 15-24, 1998.

39. Invited Talk, �Fractional Number of Electrons and Self-Interaction Error in Density Functional Theory�,International Symposium on the Discrete Variational Method and Applications, Beijing and Chengdu,China, August 15-24, 1998.

40. Invited Plenary Talk, �Linear Scaling Quantum Mechanical Methods and Applications�, The Thirty-NinthSanibel Symposium, St. Augustine, Florida, February 26 - March 5, 1999.

41. Invited Plenary Talk, �Linear Scaling Electronic Structure Methods and Applications to Biological Sys-tems�, The American Conference on Theoretical Chemistry, Boulder, Colorado, June 27-July 2, 1999.

42. Invited Talk, �Comparison Between Density Functional Theory and Density Matrix Theory�, The Work-shop on Reduced Density Matrix Theory, Kingston, Ontario, Canada, August 30-31, 1999.

43. Invited Talk, �Generate Ground States and Fractional Number of Electrons in Density Functional andDensity Matrix Functional Theory�, TheWorkshop on Reduced Density Matrix Theory, Kingston, Ontario,Canada, August 30-31, 1999.

44. Invited Talk, �Degenerate Ground States and Fractional Number of Electrons in Density and ReducedDensity Matrix Functional Theory �, Satellite Symposium of the 10th International Congress of QuantumChemistry, Menton, France, June 11-14, 2000.

45. Invited Talk, �How to Model Chemical Reactions in Enzymes �, International Chinese Workshop onComputational Chemistry, Dalian, China, August 14-19, 2000.

46. Invited Talk, �Free energy calculation of enzyme reactions with a DFT QM/MM method; applicationEnolase�, Hawaii, PACIFICCHEM 2000, December, 2000.

47. Invited Talk, �Reaction Mechanism of Triosephosphate Isomerase: Is There a Low-Barrier HydrogenBond Involved ? A Theoretical Study with a QM/MM free energy method.�, Structure Biology andBioinformatics Conference, University of North Carolina at Chapel Hill, School of Medicine, March 8,2001.

48. Invited Talk, �DFT QM/MMmethod for simulation of chemical reactions in enzymes�, Chemical DynamicsSymposium in Honor of William H. Miller, The University of California, Berkeley, CA, March 28-31, 2001.

49. Invited Talk, �Computational studies of Enzymes and Proteins with Quantum Mechanical Methods�,Southeast Theoretical Chemistry Association Annual Meeting, Auburn, Alabama, May 17-19, 2001.

50. Invited Talk, �Development and Applications of a DFT QM/MM Free Energy Method�, CECAM Interna-tional Workshop �New Methods For Combining Born-Oppenheimer Ab-Initio Calculations And EmpiricalForce Fields In Large Scale Simulation Studies�, Lyon, France, June 13-15, 2001.

51. Invited Talk, �DFT QM/MMmethod for simulation of chemical reactions in enzymes�, American ChemicalSociety National Meeting, Chicago, August 26-30, 2001.

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52. Invited Talk, �Linear Scaling Approaches with the Divide-and-Conquer Method and with Localized Or-bitals�, CECAM International Workshop �Local orbitals and linear-scaling ab initio calculations�, Lyon,France, September 3-7, 2001.

53. Invited Talk, �An Ab Initio QM/MM Free Energy Method For Simulating Enzyme Reaction MechanismsAnd Its Application To Triosephosphate Isomerase�, American Chemical Society Southeast Regional Meet-ing, Savannah, GA, September 23-26, 2001.

54. Invited Talk, �Computater Simulations of Enzymes and Proteins with Quantum Mechanical Methods:Developemnt and Applications�, Computational Chemistry GRID Conference, University of Kentucky,Lexington, Kentucky, October 16-17, 2001.

55. Invited Talk, �Quantum Mechanical Studies of Protein Dynamics and Functions�, American PhysicalSociety March Meeting, Indianapolis, March 18-22, 2002.

56. Inivited Talk, �Linear Scaling Methods and Applications with the Divide-and-Conquer Method and withLocalized Orbitals�, Linear Scaling Electronic Structure Methods Workshop, Institute of Pure and AppliedMathematics (IPAM), University of California, Los Angeles, April 1-6, 2002.

57. Invited Talk, �Developments and applications of a DFT QM/MM free energy method for simulation ofchemical reactions in enzymes�, American Chemical Society National Meeting, Orlando, April 7-11, 2002.

58. Invited Talk, �A new method for calculating the exchange correlation potentials from functionals of orbitalsand applications to optimized e�ective potentials in density functional theory�, 85th Canadian Society forChemistry (CSC) Conference and Exhibition, Vancouver, Canada, June 1-6, 2002.

59. Invited Talk, �Exchange-Correlation Potential�, CECAM workshop on �Exchange Correlation Functionals:Assessment and Prospects�, Lyon, France, June 10-14,2002.

60. Invited Talk, �Exchange-Correlation Potentials: A New Method for Calculating the Exchange CorrelationPotentials from Functionals of Orbitals and for Performing Conventional Density Functional Calculationswith Correct Long Range Potentials�, Sandia National Laboratory Workshop on Quantum MechanicalTechniques: Exchange-Correlation Functional in Density Functional Theory, Albuquerque, New Mexico,August 14-16 2002.

61. Invited Talk, �Developments and applications of a DFT QM/MM free energy method for simulation ofchemical reactions in enzymes�, Second Worldwide Chinese Theoretical and Computational ChemistryConference, Taipei, Taiwan, September 2-7, 2002.

62. Invited Talk, �Simulation of chemical reactions in enzymes with a DFT QM/MM free energy method�, theModeling and Simulation for Materials Workshop Institute of Pure and Applied Mathematics (IPAM),University of California, Los Angeles, November 19-22, 2002.

63. Invited Talk, �Simulation of chemical reactions in enzymes with a DFT QM/MM free energy method�,the 2002 Triangle Biophysics Seminar, University of North Carolina, Chapel Hill, November 15-16, 2002.

64. Invited Talk, �Calculation of accurate exchange-correlation potentials for ground-state, excited-state, andtime-dependent DFT�, the 225th ACS National Meeting (Division of Computers in Chemistry), NewOrleans, LA, March 23-27, 2003.

65. Invited Talk, �Iterative optimization approach to the calculation of orbital functionals in density functionaltheory�, the 225th ACS National Meeting (Division of Physical Chemistry), New Orleans, LA, March 23-27, 2003.

66. Invited Talk, Invited Talk, �Theory and Computation of the Kohn-Sham Potentials�, II InternationalApplied Statistical Physics Molecular Engineering Conference, Puerto Vallarta, Mexico, August 25 - 29,2003.

67. Invited Talk, �Simulation of chemical reactions in enzymes with a density functional theory QM/MMenergy method�, the 226th ACS National Meeting, New York, September 7-11, 2003.

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68. Invited Talk, �Exploring the Space of the Kohn-Sham Potentials�, The 10th International Congress onthe Applications of Density Functional Theory in Chemistry and Physics, Brussels (Belgium), September7-12, 2003.

69. Invited Talk, �(1) O(N) Electronic Structure Calculations with Nonorthogonal Localized Molecular Or-bitals (2) Distributed Computation of Reaction Paths in Enzymes�, CECAM workshop �Component Ar-chitectures, Open Standards and Parallel Algorithms for Molecular and Atomistic Simulations on LargeGrids, Supercomputers, Workstations and Clusters�, Lyon, France, October 13-16, 2003.

70. Invited Talk, �Simulation of chemical reactions in enzymes with a density functional theory QM/MMenergy method�, International Symposium on Clusters and Nano-Assemblies: Physical and BiologicalSystems, Richmond, VA, November 10-13, 2003.

71. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Sanibel Syposium, St. Augustine, Florida, February 29-March 5, 2004

72. Invited Talk, �Simulation of Chemical Reactions in Enzymes: Success and Challenge�, Grid@Duke Con-ference, Durham, NC, April 13-14, 2004

73. Invited Talk, �Potential Functionals: Solution to the v-representability Problem and Theoretical Founda-tion for the Optimized E�ective Potential in Density Functional Theory�, the 16th Annual Workshop onRecent Developments in Electronic Structure Methods, Rutgers, the State University of New Jersey, NewBrunswick, NJ, 27-30 May, 2004

74. Invited Talk, �(1) Potential functionals � dual to density functionals and solution to the v-representabilityproblem. (2) Critical role of the hydrogen bond of a water molecule in the catalysis of 4�oxalocrotonatetautomerase.�, The Nature of Hydrogen Bonding and Density Functional Theory�, CECAM-PSI-K NET-WORKWORKSHOP �The Nature of Hydrogen Bonding and Density Functional Theory�, CECAM, Lyon,France 2-5 June 2004

75. Invited Talk, �Potential functionals: solution to the v-representability problem and theoretical foundationfor the optimized e�ective potential in density functional theory�. The 15th CANADIAN SYMPOSIUMON THEORETICAL CHEMISTRY, Sainte-Adèle, Québec, Canada July 10-14, 2004

76. Invited Talk, �Simulation of nano and biological systems with linear scaling and multi-scale approaches�,the Abdus Salam International Center for Theoretical Physics-NSFC-ICTS Asian/Paci�c Regional Schoolon: �Electronic Structure Methods and Their Applications� July 19 -30, 2004, Institute of Physics, Beijing,P.R. China

77. Invited Talk, �Potential functionals and orbital functionals in density functional theory� the Abdus SalamInternational Center for Theoretical Physics-NSFC-ICTS Asian/Paci�c Regional School on: �ElectronicStructure Methods and Their Applications� July 19 -30, 2004, Institute of Physics, Beijing, P.R. China

78. Invited Talk, �Simulation of nano and biological systems with linear scaling and multi-scale approaches�,The Summer School on Computational Chemistry, Peking University, Beijing, China, August 1-20, 2004

79. Invited Talk, �Potential functionals and orbital functionals in density functional theory� The SummerSchool on Computational Chemistry, Peking University, Beijing, China, August 1-20, 2004.

80. Invited Talk, �Reaction path potential for simulation of chemical reactions in enzymes derived from ab ini-tio QM/MM calculations�, the symposium �Quantum/Classical Calculations in Chemistry and Biophysics�at the ACS National Meeting in Philadelphia, PA August 22-26, 2004.

81. Invited Talk, �Simulation of Biological Systems with Linear-Scale and Multi-Scale Approaches�, TriangleBiophysics Symposium �Electrons to Proteins: Coupling and Linkage in Biology�, NORTH CAROLINABIOTECHNOLOGY CENTER, Research Triangle Park, NC, November 3-5, 2004

82. Invited Talk, �Simulation of Biological Systems with Linear-Scale and Multi-Scale Approaches�, Compu-tational and Theoretical Biology Symposium, Rice University, Houston, December 10-12, 2004

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83. Invited Keynote Speech, �Simulations of nano and biological systems�, International Workshop on Theo-retical and Computational Chemistry of Complex Systems in conjunction with 3rd Chinese Theoreticaland Computational Chemistry Conference, Hong Kong University of Science and Technology, January3-7, 2005

84. Invited Talk, �Simulation of Structures and Functions of Proteins with Linear-scale and Multi-scale Ap-proaches�, Symposium on Quantitative Biology and Modeling joint with and Science at the Edge Seminar,Michigan State University, April 29, 2005

85. Invited Talk, �Potential and Orbital Functionals: Going beyond the Exact Exchange and towards van derWaals Interactions�, CECAM Workshop: VAN DER WAALS FORCES AND DENSITY FUNCTIONALTHEORY, Lyon, France, June 13-17, 2005.

86. Invited Opening Lecture, �Simulation of chemical reaction in enzyme with the �rst-principles QM/MM freeenergy method�, Southeastern Theoretical Chemistry Association Meeting 2005, University of Tennessee,Knoxville, June 17- 19, 2005

87. Invited Talk, �Potential and Orbital Functionals: Correlation Energy and Analytic Energy Gradientsfor OEP�, Fifth Congress of the International Society for Theoretical Chemical Physics, New Orleans,Louisiana, July 20-26, 2005

88. Invited Talk, �Simulation of biomolecular systems with linear-scaling and multi-scale methods�, The 40thIUPAC (International Union of Pure and Applied Chemistry) Congress, Innovation in Chemistry, Beijing,China, August 14-19, 2005

89. Invited Talk, �Simulation of chemical reactions in enzyme with the �rst-principles QM/MM free energymethod�, Workshop on Theoretical and Computational Biology, Institute of High Energy Physics, ChineseNational Academy of Sciences, Beijing, China, August 23-26, 2005

90. Invited Talk, �Going beyond B3LYP: Self-interaction free exchange-correlation energy functional for ther-modynamics and kinetics�, Workshop on Theoretical and Computational Biology, Institute of High EnergyPhysics, Chinese National Academy of Sciences, Beijing, China, August 23-26, 2005

91. Invited Talk, �Development and application of methods for determining reaction paths in enzymaticreactions �, American Chemical Society National Meeting, Washington D.C.,August 28-September 1,2005

92. Invited Talk, �Going beyond B3LYP: Self-interaction free exchange-correlation energy functional for ther-modynamics and kinetics�, The 9th National Symposium on Quantum Chemistry, Guilin, China,October10-12, 2005

93. Invited Talk, �Potential and Orbital Functionals: Analytic Energy Gradients for OEP and Self-Interaction-Free Exchange-Correlation Energy Functional for Thermochemistry and Kinetics�, International Confer-ence of Computational Methods in Sciences and Engineering, Loutraki, Korinthos, Greece, October 21-26,2005

94. Invited Talk, �Reaction path potential for complex biomolecular systems derived from mixed QM/MMmethods�, March Meeting of American Physical Society, Baltimore, March 13-17, 2006

95. Invited Talk, �Self-interaction-free exchange-correlation functionals for thermodynamics and kinetics�,International Symposium on �Quantitative Quantum Chemistry,� in honor of Dr. Thom Dunning, SantaFe, New Mexico,March 17-20, 2006

96. Invited Talk, �Self-interaction-free exchange-correlation functionals for thermodynamics and kinetics�, theXIIth International Congress of Quantum Chemistry, Kyoto, Japan, May 21-26, 2006

97. Invited Talk, �Designing Molecules by Optimizing Potentials�, the Ab Initio Methods Symposium, theCanadian Society of Chemistry 2006 Conference, Halifax, Nova Scotia, May 27�31, 2006

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98. Invited Talk, �Simulations of Complex Biological Systems with Quantum Mechanics and Statistical Me-chanics�, the Sixth Canadian Computational Chemistry Conference (CCCC6), the University of BritishColumbia, Vancouver, Canada, July 26�30, 2006

99. Invited Plenary Lecture, �Designing molecules by optimizing potentials�, The 4th world-wide ChineseTheoretical and Computational Chemistry Conference (WCTCC), Kunming, China, August 6�10, 2006

100. Invited Talk, �Building Self-Interaction-Free Exchange-Correlation Functionals from the Adiabatic Con-nection�, the International Workshop: �Density functional theory meets strong correlation�, the MontaukYacht Club, Long Island, New York, September 5�8, 2006

101. Invited Talk, �Simulations of Biological Systems with DFTB and the Divide-and-Conquer Linear ScalingMethod�, Symposium � DFTB, An Approximate DFT Method: Theory and Applications, Sponsored byElsevier, National ACS Meeting in San Francisco, California, September 10�14, 2006

102. Invited Talk, �Free Energies of Chemical Reactions in Enzymes and Solutions: From Quantum Mechanicsto Statistical Mechanics�, Symposium � �Beyond Michael Dewar's Legacy: Modern Semiempirical MOTheory�� National ACS Meeting in San Francisco, California, September 10�14, 2006

103. Invited Talk, �Simulations of Complex Biological Systems with Quantum Mechanics and Statistical Me-chanics�, Midwest Quantitative Biology Conference, Mission Point Resort, Mackinac Island, Michigan.September 29�October 1, 2006

104. Invited Talk, �Potential and Spin-Potential Functional Formalisms�,Symposium on �Recent Advances inDensity Functional and Applications�, 62nd ACS Southwest Regional Meeting, Houston, Texas, October19�22 2006

105. Invited Talk, �Optimized e�ective Potentials�, Oberwolfach Workshop Mathematical and Numerical As-pects of Quantum Chemistry Problems�, Oberwolfach, Germany, October 22�28, 2006

106. Invited Talk, �Development in Density Functional Theory and Applications to Nanoscience�, InternationalWorkshop on Computational Methods for Nanoscale Systems, Hong Kong, December 11�13, 2006

107. Invited Talk, �Accurate Density Functionals Addressing the Self-Interaction Error and Potential FunctionalFormalism�, The Third International Workshop on DFT Applied to Metals and Alloys, Oran, Algeria, May2�4 2007

108. Invited Talk, �Simulations of Complex Systems with Quantum Mechanics and Statistical Mechanics�,Summer School, University of Science and Technology, Hefei, China, August 2-5, 2007

109. Invited Talk, �Free Energies of Chemical Reactions in Enzyme and in Solution� Symposium entitled�Quantum Mechanics and Statistical Mechanics: Can One Avoid the Other?�, American Chemical SocietyNational Meeting, Boston, August 19-23 2007

110. Invited Talk, �Accurate Density Functionals with Minimal Self-Interaction Error; Potential functionalformalism�, Bold Predictions in Theoretical Chemistry: A Symposium in Honor of One of the Boldest,Bill Goddard, American Chemical Society National Meeting, Boston, August 19-23 2007

111. Invited Talk, �Accurate Density Functionals with Minimal Self-Interaction Error; Potential functionalformalism�, DFT2007 Congress: Theory and Applications of DFT, Amsterdam, The Netherland, August26-30, 2007

112. Invited Talk, �Linear Scaling Calculations with the Divide-and-Conquer Method and with Non-OrthogonalLocalized Orbitals�, 2007 Psi-k CECAM Workshop entitled �Linear-scaling ab initio Calculations: Appli-cations and Future Directions�, Lyon, France, September 3-6, 2007

113. Invited Talk, �Spin-Potential Functional Formalism for Current-Carrying Noncollinear Magnetic Systems�,A Coastal Voyage of Current Density Functional Theory Tromsø - Trondheim, Norway, September 19-22,2007

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114. Invited Talk, �Simulation and Design of Complex Systems�,Symposium on Photonics in the TranslationalEra: Science and Technology for a Purpose, Fitzpatrick Institute for Photonics Seventh Annual Meeting,Duke University, October 11-12, 2007

115. Invited Talk, �Fractional Number of Electrons: Insight and Progress in DFT�, Gentner Symposium 2007:Time Dependent Density Functional Theory, Eilat, Israel, December 16-21, 2007

116. Invited Talk, �Theory and Simulation of Complex Systems: fractional charge, electron transport, andbiocatalysis �, Mutilscale/Multiphysics Workshop, O�ce of Naval Research, Washington DC, February 5,2008

117. Invited Talk, �Localization and Delocalization Error in DFT: from One-Electron Molecule to Bulk�,TulaneDFT Fest: Honoring the Achievements of Prof. John P. Perdew, New Orleans, March 9, 2008

118. Invited Talk, �Fractional Charges and Fractional Spins in Density Functional Theory�, Range SeparatedHamiltonian Workshop, Paris, France, May 10-12, 2008

119. Invited Talk, �Free Energy of Chemical Reactions in Solution and in Enzymes with ab initio QM/MM-Minimum Free Energy Path method�, the Wenner-Gren Foundations Lectures: Theoretical Biochemistry- Methods and Application, Stockholm, Sweden, May 14-17, 2008

120. Plenary Talk, �Fractional Charges and Fractional Spins in Density Functional Theory�, The 10th NationalConference on Quantum Chemistry, Nanjing, China, May 30-June 2, 2008

121. Invited Talk, �Free Energies of Chemical Reactions in Solution and in Enzymes with ab initio QM/MMMethod�, The 2008 Symposium on Computational Chemistry and HPC Applications, Qingdao, China,June 30 - July 3, 2008

122. Invited Talk, �Insights into Current Limitations of DFT�, The Sixth Congress of the International Societyfor Theoretical Chemical Physics, Vancouver, Canada, July 19-24, 2008

123. Invited Talk, �Insights and Progress in Density Functional Theory�, The World Association of Theoreticaland Computational Chemists (WATOC) 2008, Sydney, Australia, September 14-19, 2008

124. Invited Plenary Talk, �Ab Initio QM/MM Minimum Free Energy Path for Chemical Reactions in En-zymes and in Solution�, Theory and Applications of Computational Chemistry(TACC), an InternationalConference, Shanghai, China, September 23-27, 2008

125. Invited Talk, �Insights and Progress in Density Functional Theory from the Perspectives of FractionalCharges and Fractional Spins�, Symposium on Density Functional Theory dedicated to Prof. José LuisGázquez Mateos, Mexico City, Mexico, October 16-17, 2008

126. Invited Talk, �Overview: Free Energies of Chemical Reactions in Solution and in Enzymes with Ab InitioQM/MM�, Workshop on Chemical Dynamics: Challenges and Approaches, Institute of Mathematics andIts Application, University of Minnesota, MN, January 12-16, 2009

127. Invited Talk, �Insight and Progress in Density Functional Theory: Perspectives of Fractional Charges andFractional Spins�, March Meeting of the American Physical Society, Pittsburgh, PA. March 16-20, 2009

128. Invited Talk, �Insights and Progress in Density Functional Theory�, Spring Meeting of the German PhysicalSociety, Dresden, Germany,March 24-27, 2009

129. Invited Talk, �Fractional charges and Fractional Spins�, CORRELATED ELECTRONS IN MATTER,Sponsored Oak Ridge National Laboratory and Lawrence Livermore National Laboratory, Park VistaHotel, Gatlinburg, Tennessee April 2-8, 2009

130. Plenary Lecture, �Developments in Density Functional Theory and ab initio QM/MMMethods for Cataly-sis�, Department of Energy Basis Energy Catalysis Science Program Meeting, the Westin Hotel, Annapolis,MD, May 31-June 3, 2009

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131. Invited Talk, �Insight and Progress in Density Functional Theory�ES09: 21th Annual Workshop on RecentDevelopments in Electronic Structure Methods, University of California, Davis, California, June 23-25,2009

132. Invited Talk, "Free energies and mechanism of chemical reactions in solution and in enzymes with abinitio QM/MM method", CREST (Core Research for Evolutional Science and Technology) InternationalSymposium on Theory and Simulations of Complex Molecular Systems, and International Symposium onTheory of Molecular Structure, Function and Reactivity, Celebrating Prof. Morokuma's 75th Birthday,Kyoto, Japan, July 19-21, 2009

133. Invited Talk, �Insight and Progress in Density Functional Theory�, The Seventh Canadian ComputationalChemistry Conference (CCCC7), Dalhousie University, Halifax, Nova Scotia, Canada, July 20-24, 2009

134. Plenary Talk, �Free energies and mechanisms of chemical reactions in enzymes and in solution withQM/MM minimum free energy path�, Molecular Modelling (MM2009) Meeting, Mantra Legends Hotel,Gold Coast, Surfers Paradise, Queensland, Australia, July 26-29, 2009

135. Invited Talk, �Discontinuous nature of the exchange-correlation functional in strongly correlated systems�,Symposium on New Developments in Strongly Correlated Electrons, ACS 238th National Meeting, Wash-ington, DC. August 17, 2009

136. Invited Talk, �Free energies and mechanisms of chemical reactions in enzymes and in solution with QMMMminimum free energy path�, Symposium on Protein Dynamics and Function, ACS 238th National Meeting,Washington, DC. August 17, 2009

137. Invited Talk, �Multiscale Modeling of Catalysis in Chemistry and Biology� Workshop on Theory andApplications of Multi-Scale Modeling, Duke University Center for Theoretical and Mathematical Science,September 11-12, 2009

138. Invited Talk, � Fractional charges and fractional spins: DFT to many-body theory�, workshop on "Frontiersin Density functional Theory", Montauk, Long Island, New York, September 14-17, 2009

139. Invited Talk, �Insight and Progress in Density Functional Theory�, Special Symposium in Honour of Pro-fessor Bernard Kirtman, International Conference on Computational Methods in Science and Engineering(ICCMSE), Hotel Rodos Palace, Rhodes, Greece, September 29- October 4 2009

140. Invited Talk, �Development and application of ab initio QM/MM methods for simulation of chemical reac-tions in solution and in enzymes�, Symposium on Computational Quantum Chemistry, International Con-ference on Computational Methods in Science and Engineering (ICCMSE), Hotel Rodos Palace, Rhodes,Greece, September 29- October 4 2009

141. Invited Talk, �Revealing Non-Covalent Interactions�, International Workshop in Simulation of ComplexSystems December 11, 2009

142. Invited Talk, �Insight and Progress in Density Functional Theory�, The 5th Worldwide Chinese Theoreticaland Computational Chemistry Conference (WCTCC), Xiamen, December 19-22, 2009

143. Plenary Lecture, �Insight and Progress in Density Functional Theory�, Conference on ComputationalPhysics 2009, Kaohsiung, Taiwan, December 15-19, 2009

144. Invited Talk, �Catalysis Modeling with Density Functional Theory and ab initio QM/MM Methods�,SOLAR FUELS AND ENERGY STORAGE, THE UNMET NEEDS, The Solar Energy Research Centerof the University of North Carolina at Chapel Hill, January 15-16, 2010

145. Invited Talk, �Ab Initio QM/MM for Chemical Reactions in Solution and in Enzymes and TDDFT withNon-orthogonal Localized Molecular Orbitals�, Workshop: Quantum-Classical Modeling of Chemical Phe-nomena, The Center for Scienti�c Computation and Mathematical Modeling (CSCAMM) at the Universityof Maryland March 8-11, 2010

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146. Invited Talk, �Non-orthogonal localized molecular orbitals for linear scaling calculations of electronicground and excited states�, Symposium in Honor of Kenneth Merz for the ACS Award in ComputationalChemistry, 239th ACS National Meeting and Exposition, San Francisco, California, March 21-25, 2010

147. Invited Talk, �Insight and Progress in Density Functional Theory�, The Final Symposium of the German-wide priority program 1145 "Modern and Universal First-Principles Methods for Many-Electron Systemsin Chemistry and Physics" of the German science foundation (DFG). Bad Herrenalb, Germany, March 29- April 1, 2010

148. Keynote Lecture, �Multi-scale Modeling of Catalysis�, Molecular Models for Carbon-Neutral Industrial-ization, Sponsored by the NSF Directorate for Engineering, Palm Desert, California, April 8-9, 2010

149. Invited Talk, �Multiscale Simulations for Water Oxidation Process�, First Annual UNC EFRC ScienceConference, University of North Carolina, Chapel Hill, May 11-12, 2010

150. Plenary Lecture, �Insight and Progress in Density Functional Theory�, Molecular Quantum Mechanics:From Methylene to DNA and Beyond" in honor of Fritz Schaefer, the University of California at Berkeley,May 24-29, 2010

151. Invited Talk, �Transport Through Single-Molecule Junctions: Interference, Thermopower, and the Roleof Delocalization Error in DFT�, CECAM workshop on "Transport Phenomena in Molecular Nanostruc-tures", Zurich, Switzerland, June 22-25, 2010

152. Plenary Lecture, �Insight and Progress in Density Functional Theory�, the VII Electronic Structure,Principles and Applications (ESPA2010) conference, the University of Oviedo, Principality of Asturias,Spain, June 29-July 2, 2010

153. Invited Talk, �Derivative discontinuity, band gap and LUMO orbital in density-functional theory�, theIX Girona Seminar on Electron Density, Density Matrices, and Density Functional Theory, dedicated toProf. Ramon Carb�®-Dorca on occasion of his 70th birthday and organized by the University of Girona,Catalonia, Spain, July 5-8, 2010

154. Invited Talk, �Density Functional Theory: Electron Density as the Basic Variable�, Summer School inTheoretical Chemistry, Beijing Normal University, Beijing, China, July 26-August 6, 2010

155. Invited Talk, �Exchange-correlation functionals�, Summer School in Theoretical Chemistry, Beijing NormalUniversity, Beijing, China, July 26-August 6,2010

156. Invited Talk, �Fractional Charge and Fractional Spin Perspectives in Density Functional Theory�, SummerSchool in Theoretical Chemistry, Beijing Normal University, Beijing, China, July 26-August 6, 2010

157. Invited Talk, �Revealing Non-covalent interactions�, Summer School in Theoretical Chemistry, BeijingNormal University, Beijing, China, July 26-August 6

158. Invited Talk, �Free energy of chemical reaction and redox process in solution and in enzymes with the abinitio QM/MMminimum free energy path approach�, ICTCLS'10, International Conference on TheoreticalChemistry and Life Science, Nandaihe, China, August 7-10, 2010

159. Invited Talk, �Derivative discontinuity, band gap and LUMO orbital in density-functional theory�, Sympo-sium on �Challenges for density functional theory�, the 240th National Meeting of the American ChemicalSociety in Boston, Massachusetts, August 22-26, 2010

160. Invited Talk, �Ab initio QM/MM minimum free energy path for simulating chemical reaction and redoxprocesses in solution and in enzymes �, Symposium on An Emerging Challenge in Multiscale Modeling andSimulation: Mechanistic Understandings, the 240th National Meeting of the American Chemical Societyin Boston, Massachusetts, August 22-26, 2010

161. Invited Talk, �Challenges for density functional theory�, Undergraduate Workshop, the 240th NationalMeeting of the American Chemical Society in Boston, Massachusetts, August 22-26, 2010

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162. Invited Talk, �Free Energy and mechanisms of reactions in solution and in enzymes with ab initioQM/MM�, the Gordon Research Conference 2010 in Computational Chemistry, Les Diablerets, Switzer-land, August 29-September 3, 2010

163. Invited Talk, �Non-orthogonal localized molecular orbitals for linear scaling calculations of electronicground and excited states with SCC-DFTB�, CECAM-Workshop on Approximate quantum methods -advances, challenges and perspectives , Bremen, Germany, September 20-24, 2010

164. Invited Talk, �Chemical Potential, Band Gap and LUMO Orbital in Density Functional Theory�, Frontierof Density Functional Theory: a One day Symposium in Honor of Weitao Yang, the Academy Palace ofthe Royal Flanders Academy of Belgium for Science and the Arts, Brussels , Belgium, November 15, 2010

165. Invited Talk, �Non-orthogonal localized molecular orbitals for linear-scaling calculations of electronicground and excited states�, Symposium on Theory of Excited States Structures and Dynamics: Ap-plication to Organic Materials and Biosystems , Paci�chem 2010, Honolulu, Hawaii, December 15-20,2010

166. Invited Talk, �Insights and progress in density functional theory�, Symposium on Molecular Theory forReal Systems and Chemical Reactions, Paci�chem 2010, Honolulu, Hawaii, December 15-20, 2010

167. Invited Talk, �Potential functional theory and kinetic energy functional in terms of potential�, Symposiumon Orbital-Free Density Functional Theory and Its Applications to Large-Scale Materials Simulations,Paci�chem 2010, Honolulu, Hawaii, December 15-20, 2010

168. Invited Talk, �Simulating chemical reactions and redox processes in solution and in enzymes with multiscaleQM/MM approach�, Symposium on �Ahmed Zewail Prize in Molecular Sciences�, National ACS Meeting,in Anaheim, CA, March 27-31, 2011

169. Invited Talk, �Insights and Progress in Density Functional Theory for Simulations�, Conference on Mate-rials for Energy Applications � Experiment, Modeling and Simulations, University of Southern Californiaand U.S. Department of Energy, Rancho Palos Verdes, CA, March 30 - April 1, 2011

170. Invited Talk, �Free energy and mechanism of chemical reaction andredox process in enzymes with the abinitio QM/MMminimum free energy path approach�, Symposium on �Frontiers of Protein Sciences: fromStructure to Function", Tsinghua University, Beijing, China, April 15-17, 2011

171. Keynote Address, �Free energy and mechanism of chemical reaction andredox process in solution and in en-zymes with the ab initio QM/MM minimum free energy path approach�, ISCS2011: Quantum Simulationsfor Material and Biological Systems, Shanghai, China, April 18-21, 2011

172. Invited Talk, �Progress in Density Functional Theory and Modeling of Electron Transport in Nano Sys-tems�, ONR Computational Mechanics and Signatures Review, Washington DC, April 25-26, 2011

173. Invited Talk, �Gradient-based Optimization for Molecular Design�, Navigating Chemical Compound Spacefor Materials and Bio Design Workshop IV: Physical Frameworks for Sampling Chemical Compound Space,the Institute for Pure and Applied Mathematics (IPAM), University of California, Los Angeles, May 16-20,2011

174. Plenary Talk, �Insight and Progress in Density Functional Theory�, The 11th National Conference ofQuantum Chemistry, Hefei, China, May 27-30, 2011

175. Invited Talk, �Introduction to Density Functional Theory�, PASI school on Electronic Properties of Com-plex Systems, Cartagena, Colombia, June 6-17 2011.

176. Invited Talk, �The perspectives of fractional charges and fractional spins�, PASI school on ElectronicProperties of Complex Systems, Cartagena, Colombia, June 6-17 2011.

177. Invited Talk, �Fractionals for excited states and Noncovalent interaction�, PASI school on ElectronicProperties of Complex Systems, Cartagena, Colombia, June 6-17 2011.

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178. Invited Talk, �Progress with fractional charges and fractional spins in Density Functional Theory �, CE-CAM workshop "How to speed up progress and reduce empiricism in density functional theory", DublinJune 20-24, 2011

179. Invited Talk, �Free energies and mechanisms of chemical reactions in solution and in enzymes with DFTQM/MM method�, LONI Institute and LA-SiGMA Workshop on Density Functional Theory, LouisianaState University, Baton Rouge,July 23�27, 2011

180. Invited Talk, �Revealing Non-Covalent Interactions�, LONI Institute and LA-SiGMAWorkshop on DensityFunctional Theory, Louisiana State University, Baton Rouge, July 23�27, 2011

181. Invited Talk, �Interference, Thermoelectric, and Graphene-Molecular Junctions and the Challenge andDevelopment in DFT for Transport�, Telluride Quantum Transport in Nanoscale Molecular Systems,Telluride, Colorado, August 1-5, 2011.

182. Invited Talk, �Progress in Exchange-Correlation Energy Functionals�, Americal Chemical Society NationalMeeting, Symposium on Reduced Density Matrices in Quantum Chemistry, Denver, Colorado August 28- September 1, 2011.

183. Invited Talk, �Extension of approximate density funcitonals and many-electron theories to fractionalcharges and fractional spins�, CECAM-Workshop �Perspectives and challenges of many-particle meth-ods: e�cient strategies and tools for describing complex systems�, Bremen, Germany, September 19�23,2011.

184. Invited Talk, �Interference, thermoelectric and graphene-molecular junctions and the challenge and devel-opment in DFT for transport calculations�, CECAM-Workshop, �Simulation and Modeling on EmergingElectronics�, University of Hong Kong, China, December 12-16, 2011.

185. Plenary Talk, �Simulating chemical reactions and redox processes in solution and in enzymes with QM/MMminimum free energy path method�, Sanibel Symposium, St. Simons Island, Georgia, February 19-24,2012.

186. Invited Talk, �Progress in Fractional Perspectives of DFT�, Symposium on "Density Functional Theoryfor Chemical Physics" at the American Physical Society March Meeting, in Boston, Feb 27-Mar 2, 2012.

187. Plenary Lecture, �Progress in Fractional Perspectives of DFT�, the conference "Challenges in DensityMatrix and Density Functional Theory", in Het Pand, Ghent, Belgium, April 1-6, 2012.

188. Invited Talk, �Theory and Design of Molecular Electronics for Sensor Applications�, 2012 ONR Compu-tational Mechanics and Signatures Program Review, Arlington, Virginia, April 9-10, 2012.

189. Invited Talk, �Progress in Fractional Perspectives of DFT�, 2012 Southeast Theoretical Chemistry Asso-ciation (SETCA) Annual Meeting, University of Georgia, Athens, Georgia, May 17-19, 2012.

190. Invited Talk, �QM/MM simulations of chemical reactions and redox processes in solution and in enzymes�,Symposium on Advances in Quantum Chemistry: Interfacing Electronic Structure with Dynamics, theUniversity of Minnesota in Minneapolis, June 20-22, 2012.

191. Invited Talk, �Non-orthogonal localized molecular orbitals for linear-scaling calculations of electronicground and excited states�, Cecam workshop on �E�cient localised orbitals for large systems, strongcorrelations and excitations", Cambridge, United Kingdom, July 2-5, 2012.

192. Invited Talk, �Fractional perspectives of density functional theory�, International Symposium and Work-shop on Correlated Electrons and Materials Properties of Compounds and Alloys, Porto Heli, Greece,July 9-13, 2012.

193. Invited Talk, �Density Functional Theory and Non-covalent Interactions�, The Army Research O�ce(ARO) workshop on �Density-functional theory calculations for organic molecules with signi�cant disper-sion interactions�, the University of Delaware, Newark, August 1-3, 2012.

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194. Invited Talk, �Introduction to Density Functional Theory�, Chinese National Summer School on Theoret-ical Chemistry, South China Normal University, Guangzhou, August 14, 2012.

195. Invited Talk, �Fractional Perspectives of Density Functional Theory�, Chinese Summer School on Theo-retical Chemistry, South China Normal University, Guangzhou, August 15, 2012.

196. Invited Talk, �Revealing Noncovalent Interactions�, Chinese Summer School on Theoretical Chemistry,South China Normal University, Guangzhou, August 15, 2012.

197. Invited Talk, �Simulations of chemical reactions and redox processes in solution and in enzymes withQM/MM minimum free energy path method�, Symposium on �Exploring potential energy surfaces inquantum chemistry: A tribute to H. Bernhard Schlegel", The American Chemical Society National Meet-ing, Philadelphia, Pennsylvania, August 19-23, 2012.

198. Plenary Lecture, �Progress in the Fractional Perspectives of Density Functional Theory�, 15th AsianWorkshop on First-Principles Electronic Structure Calculations (ASIAN-15) , Institute of Atomic andMolecular Sciences, Academia Sinica, Taipei, November 5 - 7, 2012.

199. Plenary Lecture, �Multiscale simulations of chemical reactions and redox processes in solution and in en-zyme�, The 2nd International Symposium on Large-scale Computational Science and Engineering,ScienceCouncil of Japan Auditorium, Tokyo, Japan, November 8, 2012.

200. Invited Talk, �Fractional Perspectives of Density Functional Theory�, SCJ-JST International SymposiumSatelite Workshop "International Workshop on Recent Advances in Computaional and Theoretical Chem-istry", Nagoya University, Japan, November 9, 2012.

201. Invited Talk, �Chemical Potential, Hardness, Fukui Function and Fractional Perspectives of DFT�, theInternational Workshop on Computational Methods for Complex Systems, The University of Hong Kong,Hong Kong, December 9 � 12 2012.

202. Keynote Speech, �Exchange-Correlation Energies from Linear Response Properties�, The 6th WorldwideChinese Theoretical and Computational Chemistry Conference (WCTCC6), TamKang University, June24-28, 2013.

203. Plenary Lecture, �Average Non-Coalent Interaction and Exchange Correlation Energies from Linear Re-sponse Property�, Workshop on Topological Approaches to Intermolecular Interactions, CECAM, Paris,France, 26-28 June, 2013.

204. Invited Talk, �Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particle Ran-dom Phase Approximation�, CECAM Workshop, Density Functional Theory: learning from the past,looking to the future, Magnus-Haus, Berlin, Germany July 2-5, 2013.

205. Invited Talk, �Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particle Ran-dom Phase Approximation�, The 8th Symposium of the International Society for Theoretical ChemicalPhysics, Budapest, Hungary, August 25-31, 2013.

206. Plenary Lecture, �Exchange Correlation Energies from Pairing Matrix Fluctuation and particle-particleRandom Phase Approximation�, International Turkish Congress on Molecular Spectroscopy (TURCMOS2013), the Harbiye Cultural Center & Museum, Istanbul, TURKEY, September 15-20, 2013.

207. Invited Talk, �Simulating chemical and redox processes in solution and in enzymes with multiscaleQM/MM minimum free energy path method�, CMSI International Symposium 2013: Extending the powerof computational materials sciences with K computerComputational Materials Science Initiative, Univer-sity of Tokyo, Japan, October 21-22, 2013.

208. Keynote Speaker, �Simulating chemical and redox processes in solution and in enzymes with multiscaleQM/MM minimum free energy path method�, 2013 International Workshop on Frontiers of Theoreticaland Computational Physics and Chemistry, Ampur Mueng, Cholburi, Thailand, December 9-12, 2013.

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209. Invited Talk, �Fractional Perspectives of Density Functional Theory and Exchange-correlation Energiesfrom Pairing Matrix Linear Response�, International Conference on Interdisciplinary Nanoscience forEnergy, Life and Environment, Hong Kong Baptist University, Hong Kong, 15-19 December 2013.

210. Invited Talk, �Simulating chemical and redox processes in solution and in enzymes with multiscaleQM/MM minimum free energy path method�, 2013 Hong Kong Workshop in Computer Modeling ofComplex Processes, The University of Hong Kong, Hong Kong, December 17-20, 2013.

211. Invited Talk, �Exchange-Correlation Energies and Electronic Excitation Energies from Pairing MatrixFluctuations�, International Vienna Computational Materials Laboratory Workshop "From Electrons toPhase Transitions",Vienna, Austria, February 26th to 28th 2014.

212. Invited Talk, �Fractional Perspective of DFT and Exchange-Correlation Energies and Electronic ExcitationEnergies from Pairing Matrix Fluctuations�, NSF Research Network in Mathematical Sciences, KI-Net,workshop on �Mathematical and Numerical Methods for Complex Quantum Systems�. the University ofIllinois at Chicago, March 26-30, 2014.

213. Invited Talk, �Introduction to the Fundamental Principles of DFT�, Hong Kong Spring School on QuantumSimulation Methods, University of Hong Kong, Hong Kong, April 7-11, 2014.

214. Invited Talk, �The Pairing Channel to Electron Correlation and Excitation�, Hong Kong Spring School onQuantum Simulation Methods, University of Hong Kong, Hong Kong, April 7-11, 2014.

215. Invited Talk, �Pairing Matrix Fluctuations and Particle Particle-RPA �, Workshop on �Low-scaling andUnconventional Electronic Structure Techniques" (LUEST), Telluride, Colorado, June 1-5, 2014.

216. Invited Talk, �Electron Correlation and Excitations from Pairing Matrix Fluctuations and Particle-ParticleRandom Phase Approximation�, CECAM workshop: �What about U? � Strong correlations from �rstprinciples� Lausanne (Switzerland), June 17-20, 2014.

217. Invited Talk, �Exchange-Correlation Energies and Electronic Excitation Energies from Pairing MatrixFluctuations�, 26th CSTCC (Canadian Symposium on Theoretical and Computational Chemistry, Mon-treal, Canada, July 6-11, 2014.

218. Invited Talk, �Electronic Excitation Calculations with Pairing Matrix Fluctuations and Particle Particle-RPA�, workshop "Excited States and Time-Dependent Electronic Structure Theory", Telluride, July 14-18,2014.

219. Plenary Talk, �The wonders of electron density: from half an electron to the noncovalent interactions ofbiomolecular complexes�, The 29th Congress of the Chinese Chemical Society (http://www.chemsoc.org.cn/meeting/29th/lectures.asp),Beijing, August 4, 2014.

220. Invited Talk, �Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuations�, 2014 International Workshop on Frontiers of Theoretical and Computational Physics and Chemistry,Quzhou, China, August 21-24, 2014.

221. �Exchange-Correlation and Excitation Energies from Pairing Matrix Fluctuations and Particle Particle-RPA�, Current Topics in Theoretical Chemistry, Nha Trang, Vietnam, August 25-29 2014.

222. Invited Talk, �Progress and Challenges from the Fractional Perspectives of DFT �, Workshop on NewApproaches in Theoretical Chemistry, the Universidad de Chile in Santiago, Santiago, Chile, October 2-3,2014 .

223. Invited Talk, �Exchange-Correlation and Excitation Energies from Pairing Matrix Fluctuations and Par-ticle Particle-RPA�, The 10th International Congress of the World Association of Theoretical and Com-putational Chemists, WATOC, Santiago, Chile, October 5-10, 2014.

224. Invited Talk, �Exchange-Correlation and Excitation Energies from Pairing Matrix Fluctuations and Parti-cle Particle-RPA�, American Chemical Society Southeast Regional Conference, Nashville, October 16-19,2014.

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225. Keynote Speech, �Exchange-Correlation and Excitation Energies from Pairing Matrix Fluctuations andParticle Particle-RPA�, Symposium on Density Functional Theory and Beyond, the 9th InternationalConference on Computational Physics (ICCP9), the National University of Singapore, Singapore, January7-11, 2015.

226. Invited Talk, �Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctuationsand the Particle-Particle Random Phase Approximation�, American Physical Society Annual NationalMeeting, San Antonio, Texas, March 2-6, 2015.

227. Inivited Talk, �Exchange-Correlation and Electronic Excitation Energies from Pairing Matrix Fluctua-tions and the Particle-Particle Random Phase Approximation�, an International CECAM-Workshop onPerspectives of many- particle methods: Total energy, spectroscopy and time-dependent dynamics, Bre-men, Geermany, April 20-24,2015.

228. Inivited Talk, �Fractional Perspectives of DFT and Local Scaling Corrections�, A Workshop on Recentadvances in electronic structure theory, Paris, April 27-29, 2015.

229. Inivited Talk, �Exchange-Correlation and Electronic Excitation Energies from both the Particle-Hole andthe Particle-Particle Channels�,an International CECAM-Workshop on Green's function methods: thenext generation II, Lausanne, Switzerland, May 4-7, 2015.

Invited Presentations at Institutions

1. Invited Talk, University of California, Irvine, 1987.

2. Invited Talk, Duke University, 1987.

3. Invited Talk, Rice University, 1987.

4. Invited Talk, Florida State University, 1988.

5. Invited Talk, University of California-Los Angeles, 1988.

6. Invited Talk, Hunter College, City University of New York, 1988.

7. Invited Talk, University of Arizona, 1988.

8. Invited Talk, �Density-Functional Theory of Large Molecules: A Divide-and-Conquer Approach�, Depart-ment of Chemistry, East Carolina University, 1990.

9. Invited Talk, �Parallel Computation of Molecular Structure�, The North Carolina Supercomputing Center,1991.

10. Invited Talk, �Direct Calculation of Electron Density: A Divide-and-Conquer Approach to Large Systems�,Condensed Matter Seminar, Department of Physics, Duke University, 1991.

11. Invited Talk, �Density-Functional Theory of Large Molecules: A Divide-and-Conquer Approach�. PhysicalChemistry Seminar, Department of Chemistry, University of North Carolina, Chapel Hill, 1992.

12. Invited Talk, �Practical Computational Schemes in Density Functional Theory�, The North CarolinaSupercomputing Center, 1992.

13. Invited Talk, �A Divide-and-Conquer Approach to Large Systems�, Condensed-Matter Seminar, Depart-ment of Physics, University of North Carolina, Chapel Hill, 1992.

14. Invited Talk, �Implementation and Application of Density Functional Theory�, School of Pharmacy, Uni-versity of North Carolina, Chapel Hill, 1992.

15. Invited Talk, �Structure and Energies of Bucky Onions�, Stacie Institute of Molecular Science, NationalResearch Council, Canada, 1993

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16. Invited Talk, �Structure and Energies of Bucky Onions�, Hong Kong University of Science and Technology,Hong Kong, 1993.

17. Invited Talk, �Density Functional Approach to Large Molecules: the Shape of Bucky Onions�, PekingUniveristy, Beijing, China, 1993.

18. Invited Talk, �Density-Functional Theory of Large Systems�, Sandia National Laboratories, Albuquerque,New Mexico, 1993.

19. Invited Talk, �A Divide-and-Conquer Method for Large Molecules: the Shape of Bucky Onions�, PhysicalChemistry Seminar, The University of Maryland, College Park, 1993.

20. Invited Talk, �A Divide-and-Conquer Density-Functional Approach and its Application to the Study ofBucky Onions�, Chemistry Department Seminar, Tulane University, New Orleans, April 23, 1994.

21. Invited Talk, �A Divide-and-Conquer Method for Large Systems and its Application to the Studies of theStructure and Energetics of Bucky Onions�, Chemistry Department Seminar, Duke University, Durham,North Carolina, September 9, 1994.

22. Invited Talk, �A Divide-and-Conquer Method and Its Application to Large Molecules�, in the Workshopon Algorithms for Macromolecular Modeling, Kansas Institute for Theoretical and Computational Science,Lawrence, Kansas, September 30-October 2, 1994.

23. Invited Talk, �A Divide-and-Conquer Method and Its Application to Large Molecules�, Physical ChemistrySeminar, University of Utah, Salt Lake City, October 10, 1994.

24. Invited Talk, �Density Functional Theory and Order N Methods�, Molecular Dynamics Seminar, NorthCarolina Supercomputing Center, October 27, 1994.

25. Invited Talk, �Development and Applications of A Divide-and-Conquer Linear-Scaling Quantum Mechan-ical Computational Method for Macromolecules�, The Kansas Center for Advanced Scienti�c Computing,Lawrence, Kansas, April 26, 1996.

26. Invited Talk, �Linear Scaling Quantum Mechanical Calculations for Macromolecules in Solution�, TheDepartment of Physics, Hong Kong University of Science and Technology, Kowloon, Hong Kong, October10, 1996.

27. Invited Talk, �Linear-Scaling Quantum Mechanical Methods and Applications: Macromolecules in Solu-tion�, Tam Kang University, Taiwan, March 10, 1997.

28. Invited Talk, �Linear-Scaling Quantum Mechanical Methods and Applications: Macromolecules in Solu-tion�, National Chung-Cheng University, Chia-Yi, Taiwan, March 11, 1997.

29. Invited Talk, �Describing van der Waals Interaction in Diatomic Molecules with Generalized GradientApproximations: the Role of the Exchange Functional�, National Tsing-Hua University, Hsinchu, Taiwan,March 12, 1997.

30. Invited Talk, �Linear-Scaling Quantum Mechanical Methods and Applications: Macromolecules in Solu-tion�, National Tsing-Hua University, Hsinchu, Taiwan, March 13, 1997.

31. Invited Talk, �Linear-Scaling Quantum Mechanical Methods and Applications: Macromolecules in Solu-tion�, National Taiwan University and the Institute of Atomic and Molecular Sciences, Taipei, March 14,1997.

32. Invited Talk, �Linear-Scaling Quantum Mechanical Methods and Applications: Macromolecules in Solu-tion�, Department of Chemistry, Hong Kong University, Hong Kong, March 19,1997.

33. Invited Talk, �Linear-Scaling Quantum Mechanical Methods and Applications: Macromolecules in Solu-tion�, Department of Chemistry, Hong Kong University of Science and Technology, Hong Kong, April 3,1997.

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34. Invited Talk, �Linear-Scaling Quantum Mechanical Methods and Applications to Macromolecules in So-lution �, Department of Chemistry, University of Pittsburgh, Pittsburgh, December 4, 1997.

35. Invited Talk, �Density Functional Theory and Linear-Scaling Methods�, Department of Chemistry, PekingUniversity, Beijing, August 17, 1998.

36. Invited Talk, �Density Functional Theory and Applications�, Department of Chemistry, Beijing NormalUniversity, Beijing, August 19, 1998.

37. Invited Talk, �Fractional Number of Electrons and Self-Interaction Error in Density Functional Theory�,Institute of Solid State Physics, Chinese Academy of Sciences, Hefei, August 25, 1998.

38. Invited Talk, �Linear-Scaling QuantumMechanical Methods and Applications to Biological Macromolecules�,Department of Biology, University of Science and Technology of China, Hefei, August 26, 1998.

39. Invited Talk, �Linear Scaling Quantum Mechanical Computation Methods�, Department of ComputerScience, Duke University, October 2, 1998.

40. Invited Talk, �Linear Scaling QuantumMechanical Methods and Applications to Biological Macromolecules�, Physics Colloquium, University of Louisville, Kentucky, October 16, 1998.

41. Invited Talk, �A Pseudo-Bond Approach To Combining Quantum Mechanical And Molecualr MechanicalMethods�, Quantum Theory Project, University of Florida, Gainesville, FL, December 9, 1998.

42. Invited Talk, �Quantum Mechanical Studies of Proteins and Enzymes�, Department of Chemistry, Uni-versity of Minnesota, Minneapolis, May 3, 1999.

43. Invited Talk, �Linear Scaling QuantumMechanical Methods and Applications to Biological Macromolecules�, Department of Chemistry, University of Guannajuato, Mexico, May 3, 1999.

44. Invited Talk, �A Pseudo-Bond Approach To Combining Quantum Mechanical And Molecualr MechanicalMethods �, Department of Chemistry, University of Guannajuato, Mexico, May 3, 1999.

45. Invited Talk, �Quantum Mechanical Studies of Proteins and Enzymes�, Biophysics Seminar, Duke Univer-sity, Durham, September 13, 1999.

46. Invited Talk, �Degenerate Ground States and Fractional Numbers of Electrons in Density and ReducedDensity Matrix Functional Theory �, Department of Synthetic and Biological Chemistry, Kyoto University,Kyoto, September 18, 2000.

47. Invited Talk, �Nonothorgonal Localized Molecular Orbitals �, Department of Synthetic and BiologicalChemistry, Kyoto University, Kyoto, September 18, 2000.

48. Invited Talk, �Study of enzyme reaction mechanisms with a density functional theory QM/MM method;application to Enolase�, Department of Synthetic and Biological Chemistry, Kyoto University, Kyoto,September 21, 2000.

49. Invited Talk, �Linear Scaling Electronic Structure Methods and Applications to Large Systems�, Depart-ment of Engineering Physics, Kyoto University, Kyoto, October 3, 2000.

50. Invited Talk, �Degenerate Ground States and Fractional Numbers of Electrons in Density and ReducedDensity Matrix Functional Theory �, Department of Applied Chemistry, Tokyo University, Tokyo, October10, 2000.

51. Invited Talk, �Free energy calculation of enzyme reactions with a DFT QM/MM method; application toEnolase�, Department of Chemistry, The State University of New Jersey, Rutgers, Piscataway, December12, 2000.

52. Invited Talk, �Computational studies of Enzymes and Proteins with Quantum Mechanical Methods�,Department of Chemistry, University of Florida, Gainesville, FL, February 14, 2001.

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53. Invited Talk, �Computational studies of Enzymes and Proteins with Quantum Mechanical Methods�,Department of Chemistry, Indiana University, Bloomington, IN, April 12, 2001.

54. Invited Talk, �Development of a DFT QM/MM free energy method for enzyme reactions and applicationto enolase�, Department of Chemistry, University of Arkansas, Fayetteville, AR, September 17, 2001.

55. Invited Talk, �Computater Simulations of Enzymes and Proteins with Quantum Mechanical Methods:Developemnt and Applications�, Computational Chemistry GRID Conference, University of Kentucky,Lexington, Kentucky, October 16-17, 2001.

56. Invited Talk, �Developments and applications of a DFT QM/MM free energy method for simulation ofchemical reactions in enzymes�, Department of Chemistry, Purdue University, January 30, 2002.

57. Invited Talk, �Developments and applications of a DFT QM/MM free energy method for simulation ofchemical reactions in enzymes�, Department of Chemistry, Princeton University, February 14, 2002.

58. Invited Talk: �Direct method for optimized e�ective potentials in density functional theory�, North Car-olina Supercomputing Center, April 25, 2002.

59. Invited Talk, �Quantum Mechanical Studies of Protein Dynamics and Functions�, Condensed MatterSeminar Series, Department of Physics, Duke University, May 2, 2002.

60. Invited Talk, �Developments and applications of a DFT QM/MM free energy method for simulation ofchemical reactions in enzymes�, School of Life Science, University of Science and Technology, Hefei, China,August 25, 2002.

61. Invited Talk, �Direct method for optimized e�ective potentials in density functional theory�, TheoreticalChemistry Laboratory, Peking University, China, August 29, 2002.

62. Invited Talk, �Developments and applications of a DFT QM/MM free energy method for simulation ofchemical reactions in enzymes�, Stacy Institute, National Research Council, Ottawa, Canada, October 18,2002.

63. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Florida State University, January 22, 2003.

64. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Ohio State University, January 28,2003.

65. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Old Dominion University, February 21, 2003.

66. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Physical Chemistry Seminar, the University of North Carolina, Chapel Hill, April 23, 2003.

67. Invited Talk, �Exploring the Space of the Kohn-Sham Potentials�, Laboratoire de Chimie Théorique CNRSet Université Paris VI, Paris, France, October 16, 2003.

68. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Physical Chemistry Seminar, the University of Wisconsin, Madison, February 24, 2004

69. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Physical Chemistry Seminar, Indiana University, Bloomington, February 6, 2004

70. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Physical Chemistry Seminar, University of Notre Dame, April 15, 2004

71. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Chemistry Departmental Seminar, Argonne National Laboratory, April 19, 2004

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72. Invited Talk, �Simulation of Chemical Reactions in Enzymes with a DFT QM/MM free energy method�,Seminar, Department of Chemical Engineering, North Carolina State University, April 27, 2004

73. Invited Talk, �Simulation of Chemical Reactions in Enzymes �, Hong Kong University of Science andTechnology, Department of Chemistry, June 18, 2004

74. Invited Public Lecture, �Computer Simulations of Nano and Biological Systems�, City University of HongKong, June 24, 2004

75. Invited Talk, �Simulation of nano and biological systems with linear scaling and multi-scale approaches�,Seminar, Physics Department, Tsinghua University, July 23, 2004

76. Invited Departmental Colloquium, �Simulation of biological systems with linear-scale and multi-scaleapproaches�, Department of Physics, Wake Forest University, November 11, 2004

77. Invited Talk, �Simulation of biological systems with linear-scale and multi-scale approaches�, Departmentof Chemistry, Emory University, November 22, 2004

78. Invited Talk, �Development of potential and orbital functionals for accurate description of thermochemistryand kinetics�, Department of Chemistry, The Ponti�cia Universidad Católica de Chile, Santiago, Chile,July 13, 2005

79. Invited Talk, �Going beyond B3LYP: Self-interaction free exchange-correlation energy functional for ther-modynamics and kinetics�, Department of Physics, Tisnghua University, Beijing, August 12, 2005

80. Invited Talk, �Advancing the frontiers of quantum mechanical simulation for complex biological systemsand with higher accuracy�, National Laboratory, University of Science and Technology, Hefei, August 19,2005

81. Invited Talk, �Advancing the frontiers of quantum mechanical simulation for complex biological systemsand with higher accuracy�, Brook Haven National Laboratory, Uptown, New York, November 9, 2005

82. Invited Talk, �Computer Simulation of Biological Systems with Linear-Scale and Multi-Scale Approaches�,Laboratory of Structural, National Institute of Environmental Health, Research Triangle Park, NorthCarolina, December 1, 2005.

83. Invited Talk, Physics Colloquium, �Conductance Through Single Molecules: What Molecules Can Do andHow Well Theory Describes it�, Free University of Berlin, Berlin, June 16, 2006.

84. Invited Talk, Physical Chemistry Seminar, �Conductance Through Single Molecules: What Molecules CanDo and How Well Theory Describes it�, University of Michigan, Ann Arbor, September 28, 2006

85. Invited Talk, Chemistry Seminar, �Conductance Through Single Molecules: What Molecules Can Do andHow Well Theory Describes it�, University of Michigan, Ann Arbor, September 28, 2006

86. Invited Talk, Seminar, �Going beyond B3LYP: Self-interaction-free exchange-correlation functionals forthermodynamics and kinetics�, Sandia National Laboratory, Albuquerque, November 9, 2006

87. Invited Talk, Chemistry Seminar, �Simulations of Complex Biological Systems with Quantum Mechanicsand Statistical Mechanics�, University of New Mexico, Albuquerque, November 9, 2006

88. Invited Talk, Chemistry Seminar, �Simulations of Complex Biological Systems with Quantum Mechanicsand Statistical Mechanics�, Virginia Tech, Blacksburg, December 1, 2006

89. Invited Talk, Physics Seminar,�Designing Molecules and Materials by Optimizing Potentials�, City Uni-versity of Hong Kong, December 15, 2006

90. Invited Talk, Seminar,�Exploring enzyme function and drug design with the ab initio QM/MM approach�,Roche Pharmaceuticals, Palo Alto, CA, March 14, 2007

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91. Invited Talk,Pharmaceutical Sciences Seminar,�Simulations of Complex Biological Systems with QuantumMechanics and Statistical Mechanics�, College of Pharmacy, University of Kentucky, Lexington, Kentucky,May 11, 2007

92. Invited Talk, Computational Nanoscience Seminar, �Development in Density Functional Theory and Ap-plication to Electron Transport in Nanoscience�, Cornel University, October 18, 2007

93. Invited Talk, Chemistry Colloquium, �Simulation of Complex Systems with Quantum and StatisticalMechanics�, New York University, October 28, 2007

94. Invited Talk, Chemistry Colloquium Celebrating the Thirtieth Anniversary, �Simulation and Design ofComplex Systems in Chemistry and Nanoscience�, Universidad Autónoma Metropolitana, Mexico city,Mexico, November 6, 2007

95. Invited Talk, Physical Chemistry Seminar, �Fractional Number of Electrons: Insight and Progress in DFTfor Chemistry and Nano-Material Science�, University of California - Logs Angeles, November 13, 2007

96. Invited Talk, Physical Chemistry Seminar, �Free Energy of Chemical Reactions in Solution and in Enzymeswith Ab Initio QM/MM method�, Wayne State University, Detroit, Michigan, April 30, 2008

97. Invited Talk, Physics Seminar, �Fractional Charges and Fractional Spins in Density Functional Theory�,Tsinghua University, Beijing, China, May 28, 2008

98. Invited Talk, Chemistry Seminar, �Free Energy of Chemical Reactions in Solution and in Enzymes withAb Initio QM/MM method�, Beijing Normal University, Beijing, China, May 28, 2008

99. Invited Talk, Physics Seminar, �Conductance through Single Molecules�, Anhui Normal University, Wuhu,China, July 5, 2008

100. Invited Talk, Chemistry Seminar, �Free Energy of Chemical Reactions in Solution and in Enzymes withAb Initio QM/MM method�, Nanjing University, Nanjing, China, July 8, 2008

101. Invited Talk, Seminar, �Free Energy of Chemical Reactions in Solution and in Enzymes with Ab InitioQM/MM method�, Shanghai Institute of Materia Medica, Chinese Academy of Sciences, Shanghai, China,July 10, 2008

102. Invited Talk, Physical Chemistry Seminar, �Free Energies and Mechanism of Chemical Reactions in So-lution and in Enzymes with Ab Initio QM/MM Method�, Departmetn of Chemistry, University of NorthCarolina, Chapel Hill, November 3, 2008

103. Invited Talk, Physical Chemistry Seminar, �Free Energies and Mechanism of Chemical Reactions in So-lution and in Enzymes with Ab Initio QM/MM Method�, Departmetn of Chemistry, University of NorthCarolina, Chapel Hill, November 3, 2008

104. Invited Talk, Physical Chemistry Seminar, �Free Energies and Mechanism of Chemical Reactions in Solu-tion and in Enzymes with Ab Initio QM/MM Method�, Departmetn of Chemistry, California Institute ofTechnology, Pasadena, December 2, 2008

105. Invited Talk, �Free Energy Method for Enzymatic Reactions in Biological Systems and Its Implementationin a First-Principles QM/MM Package�, Accelrys, San Diego, December 1, 2008

106. Invited Talk, �Free Energies and Mechanism of Chemical Reactions in Solution and in Enzymes with AbInitio QM/MM Method�, Chemistry Department Seminar, North Carolina State University, Rayleigh,NC, February 6, 2009

107. Invited Talk, �Insights and Progress in Density Functional Theory-The Perspectives of Fractional Chargeand Fractional Spin�, Physics Department Colloquium, University of North Carolina, Chapel Hill, NC,April 27, 2009

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108. Invited Talk, �Insights and Progress in Density Functional Theory-The Perspectives of Fractional Chargeand Fractional Spin�, Physics Department Colloquium, Virginia Commonwealth University, Richmond,VA, May 1, 2009

109. Invited Talk, �Insights and Progress in Density Functional Theory-The Perspectives of Fractional Chargeand Fractional Spin�, Physics Department Colloquium, University of Queensland, Australia, July 31, 2009

110. Invited Talk, "Free energies and mechanisms of chemical reactions in enzymes and in solution withQM/MMminimum free energy path", Physical Chemistry Seminar, University of Illinois, Urbana-Champaign,September 9, 2009

111. Invited Talk, �Insights and Progress in Density Functional Theory-The Perspectives of Fractional Chargeand Fractional Spin�, Mathematics Department Colloquium, University of North Carolina, Charlotte,October 21, 2009

112. Invited Talk, �Insights and Progress in Density Functional Theory�, Physics Department, Tsinghua Uni-versity, Beijing, December 4, 2009

113. Invited Talk, �Free Energy and Mechanism of Chemical Reactions in Solution and in Enzymes�, School ofChemistry , Peking University, Beijing, December 5, 2009

114. Invited Talk, �Insights and Progress in Density Functional Theory�, Physics Colloquium, �Insight andProgress in Density Functional Theory: Perspectives of Fractional Charges and Fractional Spins�, Depart-ment of Physics, Applied Physics, and Astronomy, Rensselaer Polytechnic Institute, Feb. 3, 2010

115. Seminar �Free Energy and Mechanism of Chemical Reactions in Solution and in Enzymes with QM/MMMinimum Free Energy Path�, Nanocenter, University of South Carolina, Columbia, April 14, 2010

116. Seminar, �Free energies and mechanisms of chemical and redox reactions in solution and in enzymes withab initio QM/MM methods�, Department of Chemistry, Florida StateUniversity, Tallahassee, Florida,December 7, 2010

117. Seminar,�Free energy and mechanism of chemical reaction and redox process in solution and in enzymeswith the ab initio QM/MM minimum free energy path approach�, Department of Chemistry, Universityof Michigan, Ann Arbor, Michigan, September 29, 2011

118. Seminar,�Free energy and mechanism of chemical reaction and redox process in solution and in enzymeswith the ab initio QM/MM minimum free energy path approach�, The National Institute of Diabetes andDigestive and Kidney Diseases, National Institutes of Health, Bethesda, MD, October 6, 2011

119. Faculty Talk, �The Wonder of Electron Density: from fractional charges, fractional spins to non-covalentinteractions�, Physics Department, Duke University, October 18, 2011.

120. Faculty Colloquim, �A Journey from Half an Electron, Half a Spin toNon-covalent Interactions of Macro-molecules and Reaction Mechanisms of Enzymes�, Chemistry Department, Duke University, Nov 3, 2011.

121. Seminar, �Free energy and mechanism of chemical reaction and redox process in solution and in enzymeswith the ab initio QM/MM minimum free energy path approach�, Chemistry Department, PrincetonUniversity, Nov 22, 2011.

122. Seminar, �TheWonder of Electron Density: from Half an Electron, Half a Spin to Non-covalent Interactionsof Macromolecules and Reaction Mechanisms of Enzymes�, Chemistry Department, Hong Kong University,December 9, 2011.

123. Seminar, �The Wonder of Electron Density: from Fractional Charges, Fractional Spins to Non-covalentInteractions of Macromolecules�, Department of Chemistry, University of Wisconsin, March 6, 2012

124. Seminar, �The Wonders of Electron Density: from Fractional Charges, Fractional Spins to Non-covalentInteractions of biomolecular complexes � King Abdulaziz University, Jeddah, Kingdom of Saudi Arabia,April 25, 2012.

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125. Seminar, �The Wonders of Electron Density: from Fractional Charges, Fractional Spins to Non-covalentInteractions of biomolecular complexes� King Abdullah University of Science and Technology, Thuwal,Kingdom of Saudi Arabia, April 28, 2012.

126. Seminar, �Free energy and mechanism of chemical reaction andredox process in solution and in enzymeswith the ab initio QM/MM minimum free energy path approach�, Chemistry Department, Georgia StateUniversity, Atlanta, Georgia, May 11, 2012.

127. Colloquium, �Fractional Perspectives of Density Functional Theory�, Sandia National Laboratory, Albu-querque, New Mexico, June 13, 2012.

128. Seminar, �The Wonders of Electron Density: from Fractional Charges, Fractional Spins to Non-covalentInteractions of biomolecular complexes�, Department of Chemistry, University of Chicago, November 26,2012.

129. Seminar, �The Wonders of Electron Density: from Fractional Charges, Fractional Spins to Non-covalentInteractions of biomolecular complexes� , Department of Chemistry, Pennsylvania State University, March22, 2013.

130. Seminar, �Ground State Exchange-Correlation and Excitation Energies from Pairing Matrix Fluctuation�,Department of Chemistry, University of California, Irvine, February 19, 2014.

131. Seminar, �Electron Correlation and Excitations from Pairing Matrix Fluctuations�, Department of Chem-istry, Beijing Normal University, Beijing, April 25, 2014.

132. Seminar, �Exchange-Correlation and Excitation Energies from Pairing Matrix Fluctuations and ParticleParticle-RPA; Local Scaling Correction in DFT�, Department of Chemistry, the Free University of Brussels(VUB), Brussels, Belgium, May 8, 2015.

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Review Service to Granting Agencies

National Science FoundationPetroleum Research FundResearch CorporationDepartment of EnergyNational Institute of Health

Review Service to Professional Journals

Canadian Journal of ChemistryChemical Physics LettersInternational Journal of Quantum ChemistryJournal of Chemical PhysicsJournal of Physical ChemistryJournal of Computational PhysicsPhysical Review APhysical Review BPhysical Review LettersScienceTheochemInternational Journal of Quantum ChemistryTheoretical Chemistry Account

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University Service

1993:University Computational Task Force Subcommittee

2000-2001: Vice Provost John Harer's Advisory Committee on High Performance Supercomputing

2000-2001: Search Committee for the Director of Center for Computational Sciences and Engineering

2000-2002: Search Committee for the Director of Center of Bioinformatics and Computational Biology

2000-2003: Provost Advisory Committee on Appointment, Promotion and Tenure

2002-2003: Provost Task Force on Faculty Diversity

2002-2004: Arts and Science Computing Committee

2003-2005: Provost Standing Committee on Faculty Diversity

2004-2007: Provost Advisory Committee on Distinguished Professorship (Chair, 2006-07)

2004-2005: Search Committee for the Director of the Duke of Postdoctoral Services

2004-2005: Academic Council, alternate

2005-2007: Arts and Science Committee on Distinguished Professorship

Departmental Service

1989-1990: Computer Activity CommitteeGraduate Recruiting CommitteeGraduate Pro�ciency Exam CommitteeMajor Advising

1990-1991: Computer Activity CommitteeGraduate Recruiting CommitteeGraduate Pro�ciency Exam CommitteeMajor Advising

1991-1992: Seminar Committee (Chair)Major Advising

1992-1993: Graduate Admission CommitteeSeminar CommitteeMajor Advising

1993-1994: Graduate Admission CommitteeMajor Advising

1994-1995: Computer and Instrument Policy CommitteeGraduate Curriculum CommitteeMajor Advising

1997-1998: Computer and Instrument Policy Committee (Chair)

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Graduate Curriculum CommitteeMajor Advising

1998-1999: Computer and Instrument Policy Committee (Chair)Personnel and Planning CommitteeMajor Advising

1999-2000: Computer and Instrument Policy CommitteeSpace CommitteeMajor AdvisingPhysical Chemistry Search CommitteeChair of the Theoretical Chemistry Search Committee

2000-2001: Computer and Instrument Policy CommitteeMajor AdvisingChair of the Theoretical Chemistry Search CommitteeFaculty Review Committee

2001-2002: Faculty Review CommitteeSpace Committee

2002-2003: Faculty Review CommitteeChair of Space CommitteeAd Hoc Faculty Recruiting Committee

2003-2004: Chair of Space CommitteeAd Hoc Faculty Recruiting Committee

2004-2005: Secondary Appointment CommitteeTenure /Jr. Faculty Review Committee (Chair)Crosscutting Inter-Departmental Opportunities CommitteeComputer Committee (Chair)Ad Hoc Search Committees

2005-2006: Senior Search CommitteeGraduate Admission CommitteeTwo Tenure and Promotion CommitteesProposition Exam CommitteeComputer Committee

2006-2007: Career Development Committee (Chair)Computer Committee (Chair)Graduate Admission CommitteeAd Hoc Search Committees

2007-2008 Career Development Committee (Chair)Computer Committee (Chair)Graduate Admission CommitteeAd Hoc Search Committees

2008-2009 Computer Committee (Chair) Graduate AdmissionsFaculty MentoringGraduate AdmissionsStrategic Planning

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2009-2010 Computer (Chair)Graduate AdmissionsFaculty MentoringStrategic Planning

2010-2011 Computer (Chair)Graduate AdmissionsStrategic Planning

2011-2012 Special Faculty Committee on Graduate Admissions:non-domestic student evaluation (Chair)Computer (Chair)

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