Showing results (2201-2210 of 5,939) with videos related to
Sort By:
Pageof 594
Journal of Computational Chemistry|August 3, 2017
Partial atomic multipoles for internally consistent microelectrostatic calculationsMateusz Snamina, Grzegorz Mazur, Piotr PetelenzJournal of Computational Chemistry|June 25, 2016
On the use of mass scaling for stable and efficient simulated tempering with molecular dynamicsTetsuro Nagai, George A Pantelopulos, Takuya Takahashi, et al.Journal of Computational Chemistry|July 19, 2017
Correlation functional in screened-exchange density functional theory proceduresBun Chan, Yukio Kawashima, Kimihiko HiraoJournal of Computational Chemistry|July 19, 2017
DFT studies on the mechanism of Ag2 CO3 -catalyzed hydroazidation of unactivated terminal alkynes with TMS-N3 : An insight into the silver(I) activation modeHaiyan Yuan, Pin Xiao, Yiying Zheng, et al.Journal of Computational Chemistry|July 19, 2017
Effective charges of ionic liquid determined self-consistently through combination of molecular dynamics simulation and density-functional theoryRyosuke Ishizuka, Nobuyuki MatubayasiJournal of Computational Chemistry|August 5, 2017
The bonding picture in hypervalent XF3 (X = Cl, Br, I, At) fluorides revisited with quantum chemical topologyMohamed Amaouch, Dumitru-Claudiu Sergentu, David Steinmetz, et al.Journal of Computational Chemistry|November 27, 2015
UV-photoexcitation and ultrafast dynamics of HCFC-132b (CF2 ClCH2 Cl)Gessenildo Pereira Rodrigues, Elizete Ventura, Silmar Andrade do Monte, et al.Journal of Computational Chemistry|November 20, 2015
Accelerating electrostatic interaction calculations with graphical processing units based on new developments of Ewald method using non-uniform fast Fourier transformSheng-Chun Yang, Yong-Lei Wang, Gui-Sheng Jiao, et al.Journal of Computational Chemistry|November 15, 2015
18-electron rule and the 3c/4e hyperbonding saturation limitC R Landis, F WeinholdJournal of Computational Chemistry|December 16, 2015
How the substituents in corannulene and sumanene derivatives alter their molecular assemblings and charge transport properties?--A theoretical study with a dimer modelXi Chen, Fu-Quan Bai, Yongan Tang, et al.Pageof 594