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Inorganic Chemistry
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July 15, 2017
Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes
Julie Jung, Mihail Atanasov, Frank Neese
Journal of Chemical Theory and Computation
|
June 13, 2017
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method
Jaroslaw Kalinowski, Frank Wennmohs, Frank Neese
The Journal of Chemical Physics
|
March 26, 2009
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese, Frank Wennmohs, Andreas Hansen
The Journal of Chemical Physics
|
March 22, 2013
Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation
Barbara Sandhoefer, Simone Kossmann, Frank Neese
Journal of Chemical Theory and Computation
|
November 19, 2015
Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study
Manuel Sparta, Christoph Riplinger, Frank Neese
Journal of Chemical Theory and Computation
|
September 8, 2020
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations
Ahmet Altun, Frank Neese, Giovanni Bistoni
Physical Chemistry Chemical Physics : PCCP
|
April 9, 2019
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study
Qing Lu, Frank Neese, Giovanni Bistoni
The Journal of Chemical Physics
|
July 10, 2020
Erratum: "An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory" [J. Chem. Phys. 152, 214110 (2020)]
Christian Kollmar, Kantharuban Sivalingam, Frank Neese
Angewandte Chemie (International Ed. in English)
|
May 20, 2014
Decay of iron(V) nitride complexes by a N-N bond-coupling reaction in solution: a combined spectroscopic and theoretical analysis
Oliver Krahe, Eckhard Bill, Frank Neese
Physical Chemistry Chemical Physics : PCCP
|
January 21, 2021
Quantum Theory: The Challenge of Transition Metal Complexes
Chantal Daniel, Leticia González, Frank Neese
Page
of 56
Search research articles
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Showing results (101-110 of 560) with videos related to
Sort By:
Page
of 56
Inorganic Chemistry
|
July 15, 2017
Ab Initio Ligand-Field Theory Analysis and Covalency Trends in Actinide and Lanthanide Free Ions and Octahedral Complexes
Julie Jung, Mihail Atanasov, Frank Neese
Journal of Chemical Theory and Computation
|
June 13, 2017
Arbitrary Angular Momentum Electron Repulsion Integrals with Graphical Processing Units: Application to the Resolution of Identity Hartree-Fock Method
Jaroslaw Kalinowski, Frank Wennmohs, Frank Neese
The Journal of Chemical Physics
|
March 26, 2009
Efficient and accurate local approximations to coupled-electron pair approaches: An attempt to revive the pair natural orbital method
Frank Neese, Frank Wennmohs, Andreas Hansen
The Journal of Chemical Physics
|
March 22, 2013
Derivation and assessment of relativistic hyperfine-coupling tensors on the basis of orbital-optimized second-order Møller-Plesset perturbation theory and the second-order Douglas-Kroll-Hess transformation
Barbara Sandhoefer, Simone Kossmann, Frank Neese
Journal of Chemical Theory and Computation
|
November 19, 2015
Mechanism of Olefin Asymmetric Hydrogenation Catalyzed by Iridium Phosphino-Oxazoline: A Pair Natural Orbital Coupled Cluster Study
Manuel Sparta, Christoph Riplinger, Frank Neese
Journal of Chemical Theory and Computation
|
September 8, 2020
Extrapolation to the Limit of a Complete Pair Natural Orbital Space in Local Coupled-Cluster Calculations
Ahmet Altun, Frank Neese, Giovanni Bistoni
Physical Chemistry Chemical Physics : PCCP
|
April 9, 2019
London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study
Qing Lu, Frank Neese, Giovanni Bistoni
The Journal of Chemical Physics
|
July 10, 2020
Erratum: "An alternative choice of the zeroth-order Hamiltonian in CASPT2 theory" [J. Chem. Phys. 152, 214110 (2020)]
Christian Kollmar, Kantharuban Sivalingam, Frank Neese
Angewandte Chemie (International Ed. in English)
|
May 20, 2014
Decay of iron(V) nitride complexes by a N-N bond-coupling reaction in solution: a combined spectroscopic and theoretical analysis
Oliver Krahe, Eckhard Bill, Frank Neese
Physical Chemistry Chemical Physics : PCCP
|
January 21, 2021
Quantum Theory: The Challenge of Transition Metal Complexes
Chantal Daniel, Leticia González, Frank Neese
Page
of 56