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Journal of Chemical Theory and Computation|November 26, 2015
Accurate Vibrational Frequencies of Borane and Its IsotopologuesPatrick Meier, Michael Neff, 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 RauhutPhysical Chemistry Chemical Physics : PCCP|June 10, 2010
Simultaneous adsorption of benzene and dioxygen in CuHY zeolites as a precursor process to the aerobic oxidation of benzene to phenolShampa Santra, Hermann Stoll, Guntram RauhutThe Journal of Chemical Physics|July 3, 2020
Toward a fully automated calculation of rovibrational infrared intensities for semi-rigid polyatomic moleculesSebastian Erfort, Martin Tschöpe, Guntram RauhutThe Journal of Chemical Physics|June 7, 2011
Configuration selection within vibrational multiconfiguration self-consistent field theory: application to bridged lithium compoundsSandra Heislbetz, Florian Pfeiffer, Guntram RauhutThe Journal of Chemical Physics|February 12, 2009
Accurate calculation of vibrational frequencies using explicitly correlated coupled-cluster theoryGuntram Rauhut, Gerald Knizia, Hans-Joachim WernerThe Journal of Physical Chemistry. A|February 3, 2006
Impact of local and density fitting approximations on harmonic vibrational frequenciesTomica Hrenar, Guntram Rauhut, Hans-Joachim WernerSpectrochimica Acta. Part A, Molecular and Biomolecular Spectroscopy|July 9, 2023
Comprehensive quantum chemical analysis of the (ro)vibrational spectrum of thiirane and its deuterated isotopologueJohn De Vos, Benjamin Schröder, Guntram RauhutPhysical Chemistry Chemical Physics : PCCP|October 22, 2005
Towards accurate ab initio calculations on the vibrational modes of the alkaline earth metal hydridesTomica Hrenar, Hans-Joachim Werner, Guntram RauhutPhysical Chemistry Chemical Physics : PCCP|May 11, 2022
Structure, energetics, and spectroscopy of the chromophores of HHe+n, H2He+n, and He+n clusters and their deuterated isotopologuesDariusz Kędziera, Guntram Rauhut, Attila G CsászárPageof 21