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The Journal of Physical Chemistry. A
|
October 3, 2012
Predicting the localized/delocalized character of mixed-valence diquinone radical anions. Toward the right answer for the right reason
Manuel Renz, Martin Kaupp
The Journal of Chemical Physics
|
October 2, 2021
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?
Robin Grotjahn, Martin Kaupp
The Journal of Physical Chemistry. A
|
June 2, 2022
Reaction Entropies in Solution from Analytical Three-Dimensional Reference Interaction Site Model Derivatives with Application to Redox and Spin-Crossover Processes
Marc Reimann, Martin Kaupp
Solid State Nuclear Magnetic Resonance
|
May 28, 2019
Quantum-chemical study of <sup>7</sup>Li NMR shifts in the context of delithiation of paramagnetic lithium vanadium phosphate, Li<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> (LVP)
Arobendo Mondal, Martin Kaupp
Journal of Computational Chemistry
|
June 16, 2026
An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems
Artur Wodyński, Martin Kaupp
The Journal of Physical Chemistry Letters
|
March 8, 2018
Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO<sub>4</sub> and LiCoPO<sub>4</sub>
Arobendo Mondal, Martin Kaupp
The Journal of Physical Chemistry. A
|
August 26, 2020
Evaluation of an Efficient 3D-RISM-SCF Implementation as a Tool for Computational Spectroscopy in Solution
Marc Reimann, Martin Kaupp
Angewandte Chemie (International Ed. in English)
|
April 28, 2006
Revising the highest oxidation states of the 5d elements: the case of iridium(+VII)
Sebastian Riedel, Martin Kaupp
Journal of the American Chemical Society
|
August 11, 2005
Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands
Christian Remenyi, Martin Kaupp
Journal of the American Chemical Society
|
July 16, 2013
Redox-dependent structural transformations of the [4Fe-3S] proximal cluster in O2-tolerant membrane-bound [NiFe]-hydrogenase: a DFT study
Vladimir Pelmenschikov, Martin Kaupp
Page
of 26
Search research articles
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Showing results (11-20 of 255) with videos related to
Sort By:
Page
of 26
The Journal of Physical Chemistry. A
|
October 3, 2012
Predicting the localized/delocalized character of mixed-valence diquinone radical anions. Toward the right answer for the right reason
Manuel Renz, Martin Kaupp
The Journal of Chemical Physics
|
October 2, 2021
Assessment of hybrid functionals for singlet and triplet excitations: Why do some local hybrid functionals perform so well for triplet excitation energies?
Robin Grotjahn, Martin Kaupp
The Journal of Physical Chemistry. A
|
June 2, 2022
Reaction Entropies in Solution from Analytical Three-Dimensional Reference Interaction Site Model Derivatives with Application to Redox and Spin-Crossover Processes
Marc Reimann, Martin Kaupp
Solid State Nuclear Magnetic Resonance
|
May 28, 2019
Quantum-chemical study of <sup>7</sup>Li NMR shifts in the context of delithiation of paramagnetic lithium vanadium phosphate, Li<sub>3</sub>V<sub>2</sub>(PO<sub>4</sub>)<sub>3</sub> (LVP)
Arobendo Mondal, Martin Kaupp
Journal of Computational Chemistry
|
June 16, 2026
An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group Systems
Artur Wodyński, Martin Kaupp
The Journal of Physical Chemistry Letters
|
March 8, 2018
Quantum-Chemical Approach to NMR Chemical Shifts in Paramagnetic Solids Applied to LiFePO<sub>4</sub> and LiCoPO<sub>4</sub>
Arobendo Mondal, Martin Kaupp
The Journal of Physical Chemistry. A
|
August 26, 2020
Evaluation of an Efficient 3D-RISM-SCF Implementation as a Tool for Computational Spectroscopy in Solution
Marc Reimann, Martin Kaupp
Angewandte Chemie (International Ed. in English)
|
April 28, 2006
Revising the highest oxidation states of the 5d elements: the case of iridium(+VII)
Sebastian Riedel, Martin Kaupp
Journal of the American Chemical Society
|
August 11, 2005
Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligands
Christian Remenyi, Martin Kaupp
Journal of the American Chemical Society
|
July 16, 2013
Redox-dependent structural transformations of the [4Fe-3S] proximal cluster in O2-tolerant membrane-bound [NiFe]-hydrogenase: a DFT study
Vladimir Pelmenschikov, Martin Kaupp
Page
of 26