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Journal of Computational Chemistry|September 26, 2018
Impact of non-empirically tuning the range-separation parameter of long-range corrected hybrid functionals on ionization potentials, electron affinities, and fundamental gapsTalapunur Vikramaditya, Jeng-Da Chai, Shiang-Tai LinJournal of Computational Chemistry|October 5, 2018
Simulations of NaCl Aggregation from Solution: Solvent Determines Topography of Free Energy LandscapeLara A Patel, James T KindtJournal of Computational Chemistry|October 5, 2018
Mechanistic insight on water and substrate catalyzed the synthesis of 3-(1H-indol-3-yl)-2-(4-methoxybenzyl)isoindolin-1-one: Driving by noncovalent interactionsHaiyan Yuan, Lihan Zhu, Wenliang Li, et al.Journal of Computational Chemistry|October 5, 2018
Calculations on 1,8-naphthoquinone predict that the ground state of this diradical is a singletDavid A Hrovat, Xue-Bin Wang, Weston Thatcher BordenJournal of Computational Chemistry|April 9, 2019
Molecular dynamics study of a new metastable allotropic crystalline form of gallium-supertetrahedral galliumIliya V Getmanskii, Vitaliy V Koval, Alexander I Boldyrev, et al.Journal of Computational Chemistry|April 26, 2022
A fast approximate extension of the interacting quantum atoms energy decomposition to excited statesJesús Jara-Cortés, Chérif F Matta, Jesús Hernández-TrujilloJournal of Computational Chemistry|April 26, 2022
Computational study of ground-state properties of μ2 -bridged group 14 porphyrinic sandwich complexesJulia Kohn, Markus Bursch, Andreas Hansen, et al.Journal of Computational Chemistry|April 25, 2022
Electronic structure, sodium diffusion and redox potentials of low-symmetry NaMFe(MoO4 )3 (M = Mg, Ni)Alexander V Serdtsev, Nadezhda I MedvedevaJournal of Computational Chemistry|April 29, 2022
Alchemical free energy simulations without speed limits. A generic framework to calculate free energy differences independent of the underlying molecular dynamics programMarcus Wieder, Markus Fleck, Benedict Braunsfeld, et al.Journal of Computational Chemistry|October 15, 2021
Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum termsTina Mathea, Guntram RauhutPageof 595