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The Journal of Physical Chemistry. A|March 28, 2019
Accurate Vibrational Configuration Interaction Calculations on Diborane and Its IsotopologuesBenjamin Ziegler, Guntram RauhutPhysical Chemistry Chemical Physics : PCCP|July 2, 2014
Pushing the limits in accurate vibrational structure calculations: anharmonic frequencies of lithium fluoride clusters (LiF)n, n = 2-10Dominik Oschetzki, Guntram RauhutThe Journal of Chemical Physics|September 3, 2024
Comparison of curvilinear coordinates within vibrational structure calculations based on automatically generated potential energy surfacesMoritz Schneider, Guntram RauhutThe Journal of Physical Chemistry Letters|March 13, 2024
From the Automated Calculation of Potential Energy Surfaces to Accurate Infrared SpectraBenjamin Schröder, Guntram RauhutJournal of Computational Chemistry|May 18, 2022
Quantum chemical rovibrational analysis of aminoborane and its isotopologuesMoritz Schneider, Guntram RauhutThe Journal of Chemical Physics|October 2, 2009
Toward large scale vibrational configuration interaction calculationsMichael Neff, Guntram RauhutJournal of Chemical Theory and Computation|September 23, 2017
A General Approach for Calculating Strongly Anharmonic Vibronic Spectra with a High Density of States: The X̃2B1 ← X̃1A1 Photoelectron Spectrum of DifluoromethaneTaras Petrenko, Guntram RauhutThe Journal of Physical Chemistry. A|September 8, 2011
Anharmonic frequencies of CX2Y2 (X, Y = O, N, F, H, D) isomers and related systems obtained from vibrational multiconfiguration self-consistent field theoryFlorian Pfeiffer, Guntram RauhutThe Journal of Chemical Physics|March 23, 2020
Account of non-Condon effects in time-independent Raman wavefunction theory: Calculation of the S1← S0 vibronic absorption spectrum of formaldehydeTaras Petrenko, Guntram RauhutThe Journal of Chemical Physics|February 18, 2014
Multi-reference vibration correlation methodsFlorian Pfeiffer, Guntram RauhutPageof 21