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The Journal of Physical Chemistry Letters|July 30, 2016
Anharmonic Theoretical Vibrational Spectroscopy of PolypeptidesPaweł T Panek, Christoph R JacobThe Journal of Chemical Physics|May 2, 2016
On the benefits of localized modes in anharmonic vibrational calculations for small moleculesPaweł T Panek, Christoph R JacobChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|August 1, 2014
Efficient calculation of anharmonic vibrational spectra of large molecules with localized modesPaweł T Panek, Christoph R JacobThe Journal of Chemical Physics|February 10, 2019
On the choice of coordinates in anharmonic theoretical vibrational spectroscopy: Harmonic vs. anharmonic coupling in vibrational configuration interactionPaweł T Panek, Adrian A Hoeske, Christoph R JacobChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 5, 2011
Theoretical study of the Raman optical activity spectra of 3(10)-helical polypeptidesChristoph R JacobThe Journal of Chemical Physics|January 10, 2012
Unambiguous optimization of effective potentials in finite basis setsChristoph R JacobACS Omega|June 8, 2019
Computational Insights into the Mechanism of the Selective Catalytic Reduction of NO <i></i> : Fe- versus Cu-Exchanged Zeolite CatalystsJulian Rudolph, Christoph R JacobThe Journal of Chemical Physics|October 10, 2019
Description of intermolecular charge transfer with subsystem density-functional theoryAnika Schulz, Christoph R JacobThe Journal of Chemical Physics|March 5, 2009
Localizing normal modes in large moleculesChristoph R Jacob, Markus ReiherPhysical Chemistry Chemical Physics : PCCP|May 16, 2023
Efficient automatic construction of atom-economical QM regions with point-charge variation analysisFelix Brandt, Christoph R JacobPageof 8