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Journal of Computational Chemistry
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September 10, 2003
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
Frank Neese
Angewandte Chemie (International Ed. in English)
|
August 12, 2017
High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad
Frank Neese
Faraday Discussions
|
July 25, 2024
A perspective on the future of quantum chemical software: the example of the ORCA program package
Frank Neese
Magnetic Resonance in Chemistry : MRC
|
September 15, 2004
Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study
Frank Neese
Angewandte Chemie (International Ed. in English)
|
December 13, 2005
The Yandulov/Schrock cycle and the nitrogenase reaction: pathways of nitrogen fixation studied by density functional theory
Frank Neese
The Journal of Chemical Physics
|
November 6, 2007
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
Frank Neese
The Journal of Physical Chemistry. A
|
October 10, 2025
Response of a General Restricted Open-Shell Hartree-Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response Properties
Frank Neese
The Journal of Chemical Physics
|
March 3, 2005
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
Frank Neese
Current Opinion in Chemical Biology
|
January 28, 2003
Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties
Frank Neese
Journal of Inorganic Biochemistry
|
March 1, 2006
Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods
Frank Neese
Page
of 56
Search research articles
Search
Showing results (1-10 of 559) with videos related to
Sort By:
Page
of 56
Journal of Computational Chemistry
|
September 10, 2003
An improvement of the resolution of the identity approximation for the formation of the Coulomb matrix
Frank Neese
Angewandte Chemie (International Ed. in English)
|
August 12, 2017
High-Level Spectroscopy, Quantum Chemistry, and Catalysis: Not just a Passing Fad
Frank Neese
Faraday Discussions
|
July 25, 2024
A perspective on the future of quantum chemical software: the example of the ORCA program package
Frank Neese
Magnetic Resonance in Chemistry : MRC
|
September 15, 2004
Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case study
Frank Neese
Angewandte Chemie (International Ed. in English)
|
December 13, 2005
The Yandulov/Schrock cycle and the nitrogenase reaction: pathways of nitrogen fixation studied by density functional theory
Frank Neese
The Journal of Chemical Physics
|
November 6, 2007
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theory
Frank Neese
The Journal of Physical Chemistry. A
|
October 10, 2025
Response of a General Restricted Open-Shell Hartree-Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response Properties
Frank Neese
The Journal of Chemical Physics
|
March 3, 2005
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculations
Frank Neese
Current Opinion in Chemical Biology
|
January 28, 2003
Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer properties
Frank Neese
Journal of Inorganic Biochemistry
|
March 1, 2006
Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methods
Frank Neese
Page
of 56