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Physical Chemistry Chemical Physics : PCCP|December 25, 2010
The ab initio calculation of molecular electric, magnetic and geometric propertiesRadovan Bast, Ulf Ekström, Bin Gao, et al.Journal of Chemical Theory and Computation|November 27, 2015
Robust and Reliable Multilevel Minimization of the Kohn-Sham EnergyBranislav Jansík, Stinne Høst, Mikael P Johansson, et al.The Journal of Chemical Physics|October 15, 2018
Bethe-Salpeter correlation energies of atoms and moleculesChristof Holzer, Xin Gui, Michael E Harding, et al.Journal of Chemical Theory and Computation|September 7, 2022
Topological Analysis of Functions on Arbitrary Grids: Applications to Quantum ChemistryMichael J Hutcheon, Andrew M TealeJournal of Chemical Theory and Computation|November 20, 2015
Density Scaling of Noninteracting Kinetic Energy FunctionalsAlex Borgoo, David J TozerThe Journal of Physical Chemistry. A|May 17, 2012
Negative electron affinities from DFT: influence of asymptotic exchange-correlation potential and effective homogeneity under density scalingAlex Borgoo, David J TozerThe Journal of Chemical Physics|August 6, 2022
Molecular dynamics of linear molecules in strong magnetic fieldsLaurenz Monzel, Ansgar Pausch, Laurens D M Peters, et al.The Journal of Chemical Physics|August 7, 2010
An efficient density-functional-theory force evaluation for large molecular systemsSimen Reine, Andreas Krapp, Maria Francesca Iozzi, et al.Journal of Computational Chemistry|April 5, 2013
Attractive electron-electron interactions within robust local fitting approximationsPatrick Merlot, Thomas Kjærgaard, Trygve Helgaker, et al.The Journal of Chemical Physics|February 14, 2006
Benchmarking two-photon absorption with CC3 quadratic response theory, and comparison with density-functional response theoryMartin J Paterson, Ove Christiansen, Filip Pawłowski, et al.Pageof 18