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Journal of Computational Chemistry|October 15, 2021
Advances in vibrational configuration interaction theory - part 1: Efficient calculation of vibrational angular momentum termsTina Mathea, Guntram RauhutThe Journal of Chemical Physics|March 9, 2021
Assignment of vibrational states within configuration interaction calculationsTina Mathea, Guntram RauhutJournal of Computational Chemistry|October 15, 2021
Advances in vibrational configuration interaction theory - part 2: Fast screening of the correlation spaceTina Mathea, Taras Petrenko, Guntram RauhutThe Journal of Physical Chemistry. A|January 22, 2021
VCI Calculations Based on Canonical and Localized Normal Coordinates for Non-Abelian Molecules: Accurate Assignment of the Vibrational Overtones of AlleneTina Mathea, Taras Petrenko, Guntram RauhutJournal of Computational Chemistry|April 8, 2026
Spectroscopic Investigation of Thioacrolein by Variational and Perturbational ApproachesGuntram RauhutThe Journal of Chemical Physics|November 13, 2004
Efficient calculation of potential energy surfaces for the generation of vibrational wave functionsGuntram RauhutThe Journal of Chemical Physics|November 21, 2007
Configuration selection as a route towards efficient vibrational configuration interaction calculationsGuntram RauhutThe Journal of Physical Chemistry. A|September 30, 2015
Anharmonic Franck-Condon Factors for the X̃(2)B1 ← X̃(1)A1 Photoionization of KeteneGuntram RauhutThe Journal of Chemical Physics|April 24, 2015
Semi-quartic force fields retrieved from multi-mode expansions: Accuracy, scaling behavior, and approximationsRaghunathan Ramakrishnan, Guntram RauhutJournal of Chemical Theory and Computation|June 28, 2019
Localized Normal Coordinates in Accurate Vibrational Structure Calculations: Benchmarks for Small MoleculesBenjamin Ziegler, Guntram RauhutPageof 10