Theoretical and Computational Chemistry - … materials! ... organic photovoltaic materials ......

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