Showing results (481-490 of 5,927) with videos related to
Sort By:
Pageof 593
Journal of Computational Chemistry|October 24, 2018
An improved methodology to compute surface site interaction points using high density molecular electrostatic potential surfacesAntoni Oliver, Christopher A Hunter, Rafel Prohens, et al.Journal of Computational Chemistry|October 24, 2018
Can large active-space CASSCF calculation make sense to the reaction analysis of iron complex? A benchmark study of methane oxidation reaction by FeONaoki Nakatani, Masahiko HadaJournal of Computational Chemistry|October 24, 2018
Imine hydrosilylation using an iron complex catalyst: A computational studyAbdelRahman A Dahy, Nobuaki KogaJournal of Computational Chemistry|October 29, 2018
Controlling the strong field fragmentation of ClCHO+ using two laser pulses -an ab initio molecular dynamics simulationXuetao Shi, H Bernhard SchlegelJournal of Computational Chemistry|October 29, 2018
MDockPeP: An ab-initio protein-peptide docking serverXianjin Xu, Chengfei Yan, Xiaoqin ZouJournal of Computational Chemistry|October 29, 2018
Parallelization of CPPTRAJ enables large scale analysis of molecular dynamics trajectory dataDaniel R Roe, Thomas E CheathamJournal of Computational Chemistry|November 1, 2018
An Fe-Ni-Cr embedded atom method potential for austenitic and ferritic systemsXiaowang W Zhou, Michael E Foster, Ryan B SillsJournal of Computational Chemistry|November 19, 2016
The role of different sampling methods in improving biological activity prediction using deep belief networkFahimeh Ghasemi, Afshin Fassihi, Horacio Pérez-Sánchez, et al.Journal of Computational Chemistry|November 19, 2016
Deformed transition-state theory: Deviation from Arrhenius behavior and application to bimolecular hydrogen transfer reaction rates in the tunneling regimeValter H Carvalho-Silva, Vincenzo Aquilanti, Heibbe C B de Oliveira, et al.Journal of Computational Chemistry|October 7, 2016
Fast and accurate determination of the relative binding affinities of small compounds to HIV-1 protease using non-equilibrium workSon Tung Ngo, Huynh Minh Hung, Minh Tho NguyenPageof 593