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The Journal of Chemical Physics
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June 8, 2020
An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory
Christian Kollmar, Kantharuban Sivalingam, Frank Neese
The Journal of Chemical Physics
|
April 2, 2018
Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories
Yang Guo, Ute Becker, Frank Neese
Journal of Chemical Theory and Computation
|
September 21, 2019
HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems †
Ahmet Altun, Frank Neese, Giovanni Bistoni
The Journal of Chemical Physics
|
February 10, 2011
Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization
Taras Petrenko, Simone Kossmann, Frank Neese
The Journal of Physical Chemistry. A
|
October 24, 2009
Calculation of electronic g-tensors using coupled cluster theory
Jürgen Gauss, Mihály Kállay, Frank Neese
Journal of Chemical Theory and Computation
|
November 18, 2015
A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method
Ondřej Demel, Jiří Pittner, Frank Neese
The Journal of Chemical Physics
|
April 7, 2007
Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications
Frank Neese, Tobias Schwabe, Stefan Grimme
The Journal of Chemical Physics
|
September 14, 2013
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
Róbert Izsák, Frank Neese, Wim Klopper
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
November 26, 2013
Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study
Dmytro Bykov, Matthias Plog, Frank Neese
Angewandte Chemie (International Ed. in English)
|
July 15, 2010
Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes
Caiyun Geng, Shengfa Ye, Frank Neese
Page
of 56
Search research articles
Search
Showing results (71-80 of 560) with videos related to
Sort By:
Page
of 56
The Journal of Chemical Physics
|
June 8, 2020
An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory
Christian Kollmar, Kantharuban Sivalingam, Frank Neese
The Journal of Chemical Physics
|
April 2, 2018
Comparison and combination of "direct" and fragment based local correlation methods: Cluster in molecules and domain based local pair natural orbital perturbation and coupled cluster theories
Yang Guo, Ute Becker, Frank Neese
Journal of Chemical Theory and Computation
|
September 21, 2019
HFLD: A Nonempirical London Dispersion-Corrected Hartree-Fock Method for the Quantification and Analysis of Noncovalent Interaction Energies of Large Molecular Systems †
Ahmet Altun, Frank Neese, Giovanni Bistoni
The Journal of Chemical Physics
|
February 10, 2011
Efficient time-dependent density functional theory approximations for hybrid density functionals: analytical gradients and parallelization
Taras Petrenko, Simone Kossmann, Frank Neese
The Journal of Physical Chemistry. A
|
October 24, 2009
Calculation of electronic g-tensors using coupled cluster theory
Jürgen Gauss, Mihály Kállay, Frank Neese
Journal of Chemical Theory and Computation
|
November 18, 2015
A Local Pair Natural Orbital-Based Multireference Mukherjee's Coupled Cluster Method
Ondřej Demel, Jiří Pittner, Frank Neese
The Journal of Chemical Physics
|
April 7, 2007
Analytic derivatives for perturbatively corrected "double hybrid" density functionals: theory, implementation, and applications
Frank Neese, Tobias Schwabe, Stefan Grimme
The Journal of Chemical Physics
|
September 14, 2013
Robust fitting techniques in the chain of spheres approximation to the Fock exchange: The role of the complementary space
Róbert Izsák, Frank Neese, Wim Klopper
Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry
|
November 26, 2013
Heme-bound nitroxyl, hydroxylamine, and ammonia ligands as intermediates in the reaction cycle of cytochrome c nitrite reductase: a theoretical study
Dmytro Bykov, Matthias Plog, Frank Neese
Angewandte Chemie (International Ed. in English)
|
July 15, 2010
Analysis of reaction channels for alkane hydroxylation by nonheme iron(IV)-oxo complexes
Caiyun Geng, Shengfa Ye, Frank Neese
Page
of 56