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Frank Neese

Showing results (21-30 of 559) with videos related to

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The Journal of Chemical Physics|March 26, 2008
First-principles calculations of magnetic circular dichroism spectraDmitry Ganyushin, Frank Neese
Journal 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 Neese
The Journal of Chemical Physics|October 21, 2011
An overlap fitted chain of spheres exchange methodRóbert Izsák, Frank Neese
Chemphyschem : 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 Neese
The 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 Neese
The Journal of Chemical Physics|May 8, 2023
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic moleculesZikuan Wang, Frank Neese
Journal 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 Neese
The 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 Neese
The 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 Neese
The Journal of Chemical Physics|December 27, 2012
Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator modelTaras Petrenko, Frank Neese
Pageof 56

Showing results (21-30 of 559) with videos related to

Sort By:
Pageof 56
The Journal of Chemical Physics|March 26, 2008
First-principles calculations of magnetic circular dichroism spectraDmitry Ganyushin, Frank Neese
Journal 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 Neese
The Journal of Chemical Physics|October 21, 2011
An overlap fitted chain of spheres exchange methodRóbert Izsák, Frank Neese
Chemphyschem : 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 Neese
The 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 Neese
The Journal of Chemical Physics|May 8, 2023
Development of NOTCH, an all-electron, beyond-NDDO semiempirical method: Application to diatomic moleculesZikuan Wang, Frank Neese
Journal 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 Neese
The 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 Neese
The 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 Neese
The Journal of Chemical Physics|December 27, 2012
Efficient and automatic calculation of optical band shapes and resonance Raman spectra for larger molecules within the independent mode displaced harmonic oscillator modelTaras Petrenko, Frank Neese
Pageof 56