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Journal of Computational Chemistry|August 19, 2020
The ENUF method-Ewald summation based on nonuniform fast Fourier transform: Implementation, parallelization, and applicationSheng-Chun Yang, Bin Li, You-Liang Zhu, et al.Journal of Computational Chemistry|June 22, 2012
OBGMX: a web-based generator of GROMACS topologies for molecular and periodic systems using the universal force fieldGiovanni GarberoglioJournal of Computational Chemistry|July 6, 2012
BLUF hydrogen network dynamics and UV/Vis spectra: a combined molecular dynamics and quantum chemical studyJan P Götze, Claudio Greco, Roland Mitrić, et al.Journal of Computational Chemistry|March 6, 2015
State-specific multireference perturbation theory with improved virtual orbitals: taming the ground state of F2 , Be2, and N2Sudip Chattopadhyay, Rajat K Chaudhuri, Uttam Sinha MahapatraJournal of Computational Chemistry|March 11, 2015
Introduction of periodic boundary conditions into UNRES force fieldAdam K SieradzanJournal of Computational Chemistry|March 11, 2015
The behavior of benzene confined in a single wall carbon nanotubeYury D Fomin, Elena N Tsiok, Valentin N RyzhovJournal of Computational Chemistry|March 11, 2015
The performance of low-cost commercial cloud computing as an alternative in computational chemistryRussell Thackston, Ryan C FortenberryJournal of Computational Chemistry|April 15, 2015
Free energetics of carbon nanotube association in aqueous inorganic NaI salt solutions: Temperature effects using all-atom molecular dynamics simulationsShu-Ching Ou, Di Cui, Matthew Wezowicz, et al.Journal of Computational Chemistry|March 14, 2015
Dividing a complex reaction involving a hypervalent iodine reagent into three limiting mechanisms by ab initio molecular dynamicsOliver Sala, Hans Peter Lüthi, Antonio Togni, et al.Journal of Computational Chemistry|May 29, 2014
Interaction between ions and substituted buckybowls: a comprehensive computational studyAlba Campo-Cacharrón, Enrique M Cabaleiro-Lago, Jesús Rodríguez-OteroPageof 593