Showing results (31-40 of 251) with videos related to
Sort By:
Pageof 26
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 KauppSolid 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 KauppJournal of Computational Chemistry|June 16, 2026
An Energy-Corrected Fast Post-SCF Local-Hybrid Scheme for Highly Accurate Energy Differences of Large Main-Group SystemsArtur Wodyński, Martin KauppThe 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 KauppJournal 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 ligandsChristian Remenyi, Martin KauppJournal 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 studyVladimir Pelmenschikov, Martin KauppThe Journal of Physical Chemistry. A|June 12, 2019
Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit TermsArtur Wodyński, Martin KauppChemistry (Weinheim an Der Bergstrasse, Germany)|May 9, 2014
On ammonia binding to the oxygen-evolving complex of photosystem II: a quantum chemical studyJohannes Schraut, Martin KauppInorganic Chemistry|December 19, 2006
Where is the limit of highly fluorinated high-oxidation-state osmium species?Sebastian Riedel, Martin KauppJournal of Chemical Theory and Computation|July 24, 2020
Validation of Local Hybrid Functionals for Excited States: Structures, Fluorescence, Phosphorescence, and Vibronic SpectraRobin Grotjahn, Martin KauppPageof 26