Showing results (971-980 of 5,929) with videos related to
Sort By:
Pageof 593
Journal of Computational Chemistry|August 6, 2013
Convergence in the QM-only and QM/MM modeling of enzymatic reactions: A case study for acetylene hydrataseRong-Zhen Liao, Walter ThielJournal of Computational Chemistry|September 17, 2013
A high-level ab initio study of the N2 + N2 reaction channelLeonardo Pacifici, Marco Verdicchio, Noelia Faginas Lago, et al.Journal of Computational Chemistry|August 20, 2013
On the centrality of vertices of molecular graphsMilan Randić, Marjana Novič, Marjan Vračko, et al.Journal of Computational Chemistry|December 31, 2015
A mixed DFT-MD methodology for the in silico development of drug releasing macrocycles. Calix and thia-calix[N]arenes as carriers for Bosutinib and SorafenibRodrigo Galindo-Murillo, Luis Enrique Aguilar-Suárez, Joaquín Barroso-FloresJournal of Computational Chemistry|December 23, 2015
Flexible CDOCKER: Development and application of a pseudo-explicit structure-based docking method within CHARMMJessica K Gagnon, Sean M Law, Charles L BrooksJournal of Computational Chemistry|December 24, 2015
On the zeroth-order hamiltonian for CASPT2 calculations of spin crossover compoundsSergi Vela, Maria Fumanal, Jordi Ribas-Ariño, et al.Journal of Computational Chemistry|December 24, 2015
Effects of an electric field on interaction of aromatic systemsIl Seung Youn, Woo Jong Cho, Kwang S KimJournal of Computational Chemistry|December 19, 2015
Real-time feedback from iterative electronic structure calculationsAlain C Vaucher, Moritz P Haag, Markus ReiherJournal of Computational Chemistry|August 4, 2015
Realistic sampling of amino acid geometries for a multipolar polarizable force fieldTimothy J Hughes, Salvatore Cardamone, Paul L A PopelierJournal of Computational Chemistry|August 8, 2015
Properties of atoms in electronically excited molecules within the formalism of TDDFTEric Iván Sánchez-Flores, Rodrigo Chávez-Calvillo, Todd A Keith, et al.Pageof 593