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The top documents tagged [dft calculations]
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dft calculations
Computational Physics (Lecture 24) PHY4370. DFT calculations in action: Strain Tuned Doping and Defects.
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Molecular Dynamics modelling of mixed layer formation K. Nordlund, C. Björkas, N. Juslin, K. Vörtler Accelerator Laboratory, University of Helsinki P.
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Electronic transport properties of nano-scale Si films: an ab initio study Jesse Maassen, Youqi Ke, Ferdows Zahid and Hong Guo Department of Physics, McGill.
216 views
Evaluation AERES March 16 th 2010 iBiTec-S Institut de Biologie et de Technologie de Saclay 480 personnes iBiTec-S Pharmacology & Immunoanalysis Dept.
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De-en Jiang and Sheng Dai- Spin states of zigzag-edged Möbius graphene nanoribbons from first principles
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AOMix Manual
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Workshop on Dispersion Interactions and DFT August 1-3, 2012 Dr. James Parker Program Manager, Molecular Structure and Dynamics Chemical Sciences Division.
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Breaking the Symmetry in Methyl Radical: High resolution IR spectroscopy of CH 2 D Melanie Roberts Department of Chemistry and Biochemistry, JILA University.
218 views
Nate Leonard. Pore Size Distribution of various carbon precursors and the associated catalysts modeled from DFT calculations based on nitrogen adsorption.
215 views
Electronic Circular Dichroism of Transition Metal Complexes within TDDFT Jing Fan University of Calgary 1.
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ULTRAFAST DYNAMICS IN NITRO- AND (ORGANOPHOSPHINE)GOLD(I)-POLYCYCLIC AROMATIC HYDROCARBONS R. Aaron Vogt, Christian Reichardt, Carlos E. Crespo-Hernández,
218 views
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