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The Journal of Chemical Physics|March 27, 2026
Efficient implementation of analytical Raman intensitiesPetra Pikulová, Frank NeeseThe Journal of Chemical Physics|March 26, 2008
First-principles calculations of magnetic circular dichroism spectraDmitry Ganyushin, Frank NeeseJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|March 29, 2012
Reductive activation of the heme iron-nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical studyDmytro Bykov, Frank NeeseThe Journal of Chemical Physics|October 21, 2011
An overlap fitted chain of spheres exchange methodRóbert Izsák, Frank NeeseChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 19, 2011
The reaction mechanism of Cytochrome P450 NO reductase: a detailed quantum mechanics/molecular mechanics studyChristoph Riplinger, Frank NeeseThe Journal of Physical Chemistry. A|October 12, 2010
Correlated ab initio spin densities for larger molecules: orbital-optimized spin-component-scaled MP2 methodSimone Kossmann, Frank NeeseThe Journal of Chemical Physics|May 8, 2023
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic moleculesZikuan Wang, Frank NeeseJournal of Computational Chemistry|June 30, 2006
QM/MM calculations with DFT for taking into account protein effects on the EPR and optical spectra of metalloproteins. Plastocyanin as a case studySebastian Sinnecker, Frank NeeseThe Journal of Chemical Physics|May 3, 2019
Analytical gradient for the domain-based local pair natural orbital second order Møller-Plesset perturbation theory method (DLPNO-MP2)Peter Pinski, Frank NeeseThe Journal of Chemical Physics|March 22, 2013
A fully variational spin-orbit coupled complete active space self-consistent field approach: application to electron paramagnetic resonance g-tensorsDmitry Ganyushin, Frank NeesePageof 61