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Annual Review of Physical Chemistry|April 9, 2013
Accurate first principles model potentials for intermolecular interactionsMark S Gordon, Quentin A Smith, Peng Xu, et al.The Journal of Chemical Physics|January 28, 2006
A systematic multireference perturbation-theory study of the low-lying states of SiC3Jamie M Rintelman, Mark S Gordon, Graham D Fletcher, et al.The Journal of Physical Chemistry. A|January 31, 2017
Intrinsic Resolution of Molecular Electronic Wave Functions and Energies in Terms of Quasi-atoms and Their InteractionsAaron C West, Michael W Schmidt, Mark S Gordon, et al.The Journal of Physical Chemistry. A|March 31, 2018
Benchmarking the Effective Fragment Potential Dispersion Correction on the S22 Test SetShinae Kim, Chelsea M Kaliszewski, Emilie B Guidez, et al.Journal of Chemical Theory and Computation|November 20, 2015
Fully Integrated Effective Fragment Molecular Orbital MethodSpencer R Pruitt, Casper Steinmann, Jan H Jensen, et al.Journal of Chemical Theory and Computation|November 29, 2015
Open-Shell Formulation of the Fragment Molecular Orbital MethodSpencer R Pruitt, Dmitri G Fedorov, Kazuo Kitaura, et al.The Journal of Physical Chemistry. A|April 16, 2021
Effective Fragment Potential-Based Molecular Dynamics Studies of Diffusion in Acetone and HexaneYu Lim Kim, Yong Han, James W Evans, et al.The Journal of Chemical Physics|June 5, 2026
Electron repulsion integral evaluation over f-type functions on GPUs via OpenMP offloadingDaniel Del Angel Cruz, Jorge L Galvez Vallejo, Mark S GordonJournal of the American Chemical Society|July 18, 2002
Passive and active oxidation of Si(100) by atomic oxygen: a theoretical study of possible reaction mechanismsCheol Ho Choi, Da-Jiang Liu, J W Evans, et al.Physical Chemistry Chemical Physics : PCCP|April 7, 2012
The fragment molecular orbital and systematic molecular fragmentation methods applied to water clustersSpencer R Pruitt, Matthew A Addicoat, Michael A Collins, et al.Pageof 25