Texas Advanced !Computation Center!
(TACC)!
Texas Materials !Institute!
(TMI/CNM/DOE-EFRC)!computational materials!
Applied Computational!Engineering and Sciences!
!Institute for!
Computational Engineering!& Sciences (ICES)!
Center for!Computational!
Molecular Sciences!
Theoretical and Computational Chemistry!Facilities and partnerships!
Electronic / nuclear dynamics, and spectroscopy mixed quantum-classical/semiclassical simulation
photochemistry electronic excited state dynamics and relaxation
!! electron transfer
organic photovoltaic materials "! energy trapping and transport "! photoexcited states "! charge carrier dynamics
electronic excitations and structure #!h! "
time !!
clusters as models of bulk solvents – !! anionic water clusters
Solvation at interfaces: classical, atomistic, simulation
Nanoscale hydration-!
Hydration of biopolymer and synthetic interfaces - role of chemistry,, topology, patterning
Stability, with variation in temperature and pressure– onset of cold unfolding
apomyoglobin, VAL 114 310K !! 278K
patterned hydrophilicity on silica
increased water ( ) contact
Hydrophobicity and chemistry -
SAM s
contact angles
protein interfaces
