Showing results (1-10 of 568) with videos related to
Sort By:
Pageof 57
The Journal of Chemical Physics|June 16, 2006
An efficient self-consistent field method for large systems of weakly interacting componentsRustam Z Khaliullin, Martin Head-Gordon, Alexis T BellThe Journal of Physical Chemistry. B|July 21, 2006
A density functional theory study of the mechanism of free radical generation in the system vanadate/PCA/H2O2Rustam Z Khaliullin, Alexis T Bell, Martin Head-GordonThe Journal of Chemical Physics|June 6, 2008
Analysis of charge transfer effects in molecular complexes based on absolutely localized molecular orbitalsRustam Z Khaliullin, Alexis T Bell, Martin Head-GordonThe Journal of Physical Chemistry. B|August 29, 2007
Theoretical study of solvent effects on the thermodynamics of iron(III) [tetrakis(pentafluorophenyl)]porphyrin chloride dissociationRustam Z Khaliullin, Martin Head-Gordon, Alexis T BellThe Journal of Physical Chemistry. A|July 28, 2007
Unravelling the origin of intermolecular interactions using absolutely localized molecular orbitalsRustam Z Khaliullin, Erika A Cobar, Rohini C Lochan, et al.Inorganic Chemistry|April 22, 2008
Interaction of molecular hydrogen with open transition metal centers for enhanced binding in metal-organic frameworks: a computational studyRohini C Lochan, Rustam Z Khaliullin, Martin Head-GordonProceedings of the National Academy of Sciences of the United States of America|April 20, 2007
Theoretical study of the rhenium-alkane interaction in transition metal-alkane sigma-complexesErika A Cobar, Rustam Z Khaliullin, Robert G Bergman, et al.Annual Review of Chemical and Biomolecular Engineering|March 22, 2012
Quantum mechanical modeling of catalytic processesAlexis T Bell, Martin Head-GordonThe Journal of Chemical Physics|December 3, 2008
Development and application of a hybrid method involving interpolation and ab initio calculations for the determination of transition statesAnthony Goodrow, Alexis T Bell, Martin Head-GordonThe Journal of Chemical Physics|July 2, 2009
Transition state-finding strategies for use with the growing string methodAnthony Goodrow, Alexis T Bell, Martin Head-GordonPageof 57