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The Journal of Chemical Physics|October 2, 2020
Molecular second-quantized Hamiltonian: Electron correlation and non-adiabatic coupling treated on an equal footingMarat Sibaev, Iakov Polyak, Frederick R Manby, et al.The Journal of Chemical Physics|April 17, 2020
The Molpro quantum chemistry packageHans-Joachim Werner, Peter J Knowles, Frederick R Manby, et al.The Journal of Chemical Physics|June 1, 2022
Polaritonic effects in the vibronic spectrum of molecules in an optical cavityMarta L Vidal, Frederick R Manby, Peter J KnowlesThe Journal of Chemical Physics|February 3, 2019
Direct quantum dynamics using variational Gaussian wavepackets and Gaussian process regressionIakov Polyak, Gareth W Richings, Scott Habershon, et al.Journal of Chemical Theory and Computation|June 28, 2019
Ultrafast Photoinduced Dynamics of 1,3-Cyclohexadiene Using XMS-CASPT2 Surface HoppingIakov Polyak, Lewis Hutton, Rachel Crespo-Otero, et al.The Journal of Chemical Physics|December 9, 2020
Coupling electrons and vibrations in molecular quantum chemistryThomas Dresselhaus, Callum B A Bungey, Peter J Knowles, et al.Journal of Computational Chemistry|September 27, 2015
The PyPES library of high quality semi-global potential energy surfacesMarat Sibaev, Deborah L CrittendenThe Journal of Physical Chemistry. A|December 15, 2015
Quadratic Corrections to Harmonic Vibrational Frequencies Outperform Linear ModelsMarat Sibaev, Deborah L CrittendenThe Journal of Chemical Physics|July 19, 2013
Communication: The distinguishable cluster approximationDaniel Kats, Frederick R ManbyThe Journal of Chemical Physics|July 2, 2014
Sparse tensor framework for implementation of general local correlation methodsDaniel Kats, Frederick R ManbyPageof 12