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The Journal of Chemical Physics|October 10, 2019
Description of intermolecular charge transfer with subsystem density-functional theoryAnika Schulz, 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 : Fe- versus Cu-Exchanged Zeolite CatalystsJulian Rudolph, 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 JacobInorganic Chemistry|August 17, 2018
Revisiting the Dependence of Cu K-Edge X-ray Absorption Spectra on Oxidation State and Coordination EnvironmentJulian Rudolph, Christoph R JacobThe Journal of Physical Chemistry. A|October 23, 2023
Coupled-Cluster Density-Based Many-Body ExpansionKevin Focke, Christoph R JacobPhysical Chemistry Chemical Physics : PCCP|July 25, 2023
Protein network centralities as descriptor for QM region construction in QM/MM simulations of enzymesFelix Brandt, Christoph R JacobJournal of Chemical Theory and Computation|March 10, 2022
Systematic QM Region Construction in QM/MM Calculations Based on Uncertainty QuantificationFelix Brandt, Christoph R JacobPageof 8