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Journal of Computational Chemistry|August 8, 2020
On the strength of hydrogen bonding within water clusters on the coordination limitVíctor Manuel Castor-Villegas, José Manuel Guevara-Vela, Wilmer E Vallejo Narváez, et al.Journal of Computational Chemistry|October 16, 2012
Natural bond orbital analysis in the ONETEP code: applications to large protein systemsLouis P Lee, Daniel J Cole, Mike C Payne, et al.Journal of Computational Chemistry|April 12, 2021
Fast non-iterative calculation of solvation energies for water and non-aqueous solventsSergei F Vyboishchikov, Alexander A VoityukJournal of Computational Chemistry|September 19, 2012
Variationally determined electronic states for the theoretical analysis of intramolecular interaction. II. Qualitative nature of the P-O bond in phosphine oxidesKenta Yamada, Nobuaki KogaJournal of Computational Chemistry|September 22, 2012
Partial atomic charges and their impact on the free energy of solvationJoakim P M Jämbeck, Francesca Mocci, Alexander P Lyubartsev, et al.Journal of Computational Chemistry|August 29, 2012
Comprehensive method based on model free method and IKP method for evaluating kinetic parameters of solid state reactionsYunqing Han, Tianxiang Li, Kozo SaitoJournal of Computational Chemistry|September 6, 2012
Very efficient search for nucleotide alignmentsMilan RandićJournal of Computational Chemistry|September 11, 2012
FIPSDock: a new molecular docking technique driven by fully informed swarm optimization algorithmYu Liu, Lei Zhao, Wentao Li, et al.Journal of Computational Chemistry|March 26, 2021
Evaluation of replica exchange with repulsive scaling approach for docking glycosaminoglycansMartyna Maszota-Zieleniak, Mateusz Marcisz, Małgorzata M Kogut, et al.Journal of Computational Chemistry|August 7, 2020
Multi-scale simulation reveals that an amino acid substitution increases photosensitizing reaction inputs in RhodopsinsErix W Hernández-Rodríguez, Andrés M Escorcia, Marc W van der Kamp, et al.Pageof 593