Showing results (2441-2450 of 5,977) with videos related to
Sort By:
Pageof 598
Journal of Computational Chemistry|October 16, 2010
Assessing the performance of the molecular mechanics/Poisson Boltzmann surface area and molecular mechanics/generalized Born surface area methods. II. The accuracy of ranking poses generated from dockingTingjun Hou, Junmei Wang, Youyong Li, et al.Journal of Computational Chemistry|April 5, 2013
On the vibrational linear and nonlinear optical properties of compounds involving noble gas atoms: HXeOXeH, HXeOXeF, and FXeOXeFAggelos Avramopoulos, Heribert Reis, Josep M Luis, et al.Journal of Computational Chemistry|April 9, 2013
The adaptive hierarchical expansion of the kinetic energy operatorDaniel Strobusch, Mathias Nest, Christoph ScheurerJournal of Computational Chemistry|February 7, 2013
PHI: a powerful new program for the analysis of anisotropic monomeric and exchange-coupled polynuclear d- and f-block complexesNicholas F Chilton, Russell P Anderson, Lincoln D Turner, et al.Journal of Computational Chemistry|February 7, 2013
Nonrandom adsorption of polyelectrolyte chains on finite regularly charged surfacesSandra C C Nunes, P Pinto, A A C C PaisJournal of Computational Chemistry|February 7, 2013
Could an anisotropic molecular mechanics/dynamics potential account for sigma hole effects in the complexes of halogenated compounds?Krystel El Hage, Jean-Philip Piquemal, Zeina Hobaika, et al.Journal of Computational Chemistry|February 15, 2013
Linearity condition for orbital energies in density functional theory (III): benchmark of total energiesYutaka Imamura, Rie Kobayashi, Hiromi NakaiJournal of Computational Chemistry|September 6, 2013
A new module for constrained multi-fragment geometry optimization in internal coordinates implemented in the MOLCAS packageVictor P Vysotskiy, Jonas Boström, Valera VeryazovJournal of Computational Chemistry|September 11, 2013
Transiting the molecular potential energy surface along low energy pathways: the TRREAT algorithmCarlos Campañá, Ronald E MillerPageof 598