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Journal of the American Chemical Society
|
June 24, 2020
Covalent vs Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding
Jyothish Joy, David Danovich, Martin Kaupp, et al.
Journal of Chemical Theory and Computation
|
October 10, 2018
Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals
Caspar J Schattenberg, Toni M Maier, Martin Kaupp
Magnetic Resonance in Chemistry : MRC
|
October 20, 2005
Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion
James R Asher, Nikos L Doltsinis, Martin Kaupp
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 19, 2018
Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians
Shadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin Kaupp
The Journal of Chemical Physics
|
September 22, 2014
Communication: A non-empirical correlation factor model for the exchange-correlation energy
Jana Přecechtělová, Hilke Bahmann, Martin Kaupp, et al.
Journal of Chemical Theory and Computation
|
February 27, 2024
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density
Artur Wodyński, Bryan Lauw, Marc Reimann, et al.
The Journal of Physical Chemistry. A
|
August 3, 2016
Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations
Shadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin Kaupp
Journal of the American Chemical Society
|
October 17, 2009
A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds
Manuel Renz, Kolja Theilacker, Christoph Lambert, et al.
Angewandte Chemie (International Ed. in English)
|
September 28, 2007
Mercury is a transition metal: the first experimental evidence for HgF(4)
Xuefang Wang, Lester Andrews, Sebastian Riedel, et al.
Journal of the American Chemical Society
|
August 5, 2004
Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: effects of regular and "T-stacked" hydrogen bonds
James R Asher, Nikos L Doltsinis, Martin Kaupp
Page
of 26
Search research articles
Search
Showing results (81-90 of 255) with videos related to
Sort By:
Page
of 26
Journal of the American Chemical Society
|
June 24, 2020
Covalent vs Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified Understanding
Jyothish Joy, David Danovich, Martin Kaupp, et al.
Journal of Chemical Theory and Computation
|
October 10, 2018
Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation Functionals
Caspar J Schattenberg, Toni M Maier, Martin Kaupp
Magnetic Resonance in Chemistry : MRC
|
October 20, 2005
Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anion
James R Asher, Nikos L Doltsinis, Martin Kaupp
Chemistry (Weinheim an Der Bergstrasse, Germany)
|
January 19, 2018
Exact Mapping from Many-Spin Hamiltonians to Giant-Spin Hamiltonians
Shadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin Kaupp
The Journal of Chemical Physics
|
September 22, 2014
Communication: A non-empirical correlation factor model for the exchange-correlation energy
Jana Přecechtělová, Hilke Bahmann, Martin Kaupp, et al.
Journal of Chemical Theory and Computation
|
February 27, 2024
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy Density
Artur Wodyński, Bryan Lauw, Marc Reimann, et al.
The Journal of Physical Chemistry. A
|
August 3, 2016
Understanding Thermodynamic and Spectroscopic Properties of Tetragonal Mn12 Single-Molecule Magnets from Combined Density Functional Theory/Spin-Hamiltonian Calculations
Shadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin Kaupp
Journal of the American Chemical Society
|
October 17, 2009
A reliable quantum-chemical protocol for the characterization of organic mixed-valence compounds
Manuel Renz, Kolja Theilacker, Christoph Lambert, et al.
Angewandte Chemie (International Ed. in English)
|
September 28, 2007
Mercury is a transition metal: the first experimental evidence for HgF(4)
Xuefang Wang, Lester Andrews, Sebastian Riedel, et al.
Journal of the American Chemical Society
|
August 5, 2004
Ab initio molecular dynamics simulations and g-tensor calculations of aqueous benzosemiquinone radical anion: effects of regular and "T-stacked" hydrogen bonds
James R Asher, Nikos L Doltsinis, Martin Kaupp
Page
of 26