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Journal of Computational Chemistry
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December 10, 2024
Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method
Pauline Colinet, Frank Neese, Benjamin Helmich-Paris
Chemical Science
|
September 15, 2023
Triplet states in the reaction center of Photosystem II
Sinjini Bhattacharjee, Frank Neese, Dimitrios A Pantazis
Journal of the American Chemical Society
|
September 4, 2003
Analysis and interpretation of metal-radical coupling in a series of square planar nickel complexes: correlated Ab initio and density functional investigation of [Ni(L(ISQ))(2)] (L(ISQ)=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-))
Diran Herebian, Karl E Wieghardt, Frank Neese
The Journal of Chemical Physics
|
September 1, 2022
Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin-orbit coupling effects
Nicolás O Foglia, Dimitrios Maganas, Frank Neese
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
May 5, 2011
Correlated wavefunction methods in bioinorganic chemistry
Frank Neese, Dimitrios G Liakos, Shengfa Ye
The Journal of Physical Chemistry. A
|
August 14, 2008
Prediction of iron K-edge absorption spectra using time-dependent density functional theory
Serena DeBeer George, Taras Petrenko, Frank Neese
The Journal of Chemical Physics
|
July 25, 2016
Towards a pair natural orbital coupled cluster method for excited states
Achintya Kumar Dutta, Frank Neese, Róbert Izsák
The Journal of Chemical Physics
|
January 22, 2018
On the theoretical prediction of fluorescence rates from first principles using the path integral approach
Bernardo de Souza, Frank Neese, Róbert Izsák
Journal of the American Chemical Society
|
April 21, 2005
Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters
Jan C Schöneboom, Frank Neese, Walter Thiel
Physical Chemistry Chemical Physics : PCCP
|
January 15, 2016
Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues
Vera Krewald, Frank Neese, Dimitrios A Pantazis
Page
of 56
Search research articles
Search
Showing results (121-130 of 560) with videos related to
Sort By:
Page
of 56
Journal of Computational Chemistry
|
December 10, 2024
Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole Method
Pauline Colinet, Frank Neese, Benjamin Helmich-Paris
Chemical Science
|
September 15, 2023
Triplet states in the reaction center of Photosystem II
Sinjini Bhattacharjee, Frank Neese, Dimitrios A Pantazis
Journal of the American Chemical Society
|
September 4, 2003
Analysis and interpretation of metal-radical coupling in a series of square planar nickel complexes: correlated Ab initio and density functional investigation of [Ni(L(ISQ))(2)] (L(ISQ)=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-))
Diran Herebian, Karl E Wieghardt, Frank Neese
The Journal of Chemical Physics
|
September 1, 2022
Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin-orbit coupling effects
Nicolás O Foglia, Dimitrios Maganas, Frank Neese
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
May 5, 2011
Correlated wavefunction methods in bioinorganic chemistry
Frank Neese, Dimitrios G Liakos, Shengfa Ye
The Journal of Physical Chemistry. A
|
August 14, 2008
Prediction of iron K-edge absorption spectra using time-dependent density functional theory
Serena DeBeer George, Taras Petrenko, Frank Neese
The Journal of Chemical Physics
|
July 25, 2016
Towards a pair natural orbital coupled cluster method for excited states
Achintya Kumar Dutta, Frank Neese, Róbert Izsák
The Journal of Chemical Physics
|
January 22, 2018
On the theoretical prediction of fluorescence rates from first principles using the path integral approach
Bernardo de Souza, Frank Neese, Róbert Izsák
Journal of the American Chemical Society
|
April 21, 2005
Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parameters
Jan C Schöneboom, Frank Neese, Walter Thiel
Physical Chemistry Chemical Physics : PCCP
|
January 15, 2016
Redox potential tuning by redox-inactive cations in nature's water oxidizing catalyst and synthetic analogues
Vera Krewald, Frank Neese, Dimitrios A Pantazis
Page
of 56