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The Journal of Chemical Physics|May 10, 2014
Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theoryNandun M Thellamurege, Dejun Si, Fengchao Cui, et al.Journal of Computational Chemistry|October 15, 2013
QuanPol: a full spectrum and seamless QM/MM programNandun M Thellamurege, Dejun Si, Fengchao Cui, et al.The Journal of Chemical Physics|September 7, 2013
Quantum mechanical/molecular mechanical/continuum style solvation model: time-dependent density functional theoryNandun M Thellamurege, Fengchao Cui, Hui LiThe Journal of Physical Chemistry. B|February 4, 2014
Effect of protein environment within cytochrome P450cam evaluated using a polarizable-embedding QM/MM methodNandun M Thellamurege, Hajime HiraoInternational Journal of Molecular Sciences|December 20, 2013
Importance of H-abstraction in the final step of nitrosoalkane formation in the mechanism-based inactivation of cytochrome P450 by amine-containing drugsHajime Hirao, Nandun M Thellamurege, Pratanphorn Chuanprasit, et al.The Journal of Chemical Physics|May 10, 2013
Mean field QM/MM method: average position approximationFengchao Cui, Hui LiThe Journal of Chemical Physics|August 7, 2009
Heterogeneous conductorlike solvation modelDejun Si, Hui LiThe Journal of Chemical Physics|October 21, 2011
Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculationDejun Si, Hui LiThe Journal of Physical Chemistry. A|October 9, 2009
Quantum chemical calculation of type-1 cu reduction potential: ligand interaction and solvation effectDejun Si, Hui LiThe Journal of Chemical Physics|October 19, 2010
Analytic energy gradient in combined time-dependent density functional theory and polarizable force field calculationDejun Si, Hui LiPageof 1,955