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The Journal of Physical Chemistry. B|April 14, 2006
Molecular mechanical devices based on quinone-pyrrole and quinone-indole dyads: a computational studySylwia Kacprzak, Martin KauppJournal of Chemical Theory and Computation|December 28, 2022
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory BenchmarkMarc Reimann, Martin KauppJournal of Chemical Theory and Computation|November 23, 2022
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) ComplexesMarc Reimann, Martin KauppThe 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 reasonManuel Renz, Martin KauppThe 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 ProcessesMarc Reimann, Martin KauppSolid State Nuclear Magnetic Resonance|May 28, 2019
Quantum-chemical study of 7Li NMR shifts in the context of delithiation of paramagnetic lithium vanadium phosphate, Li3V2(PO4)3 (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 LiFePO4 and LiCoPO4Arobendo Mondal, Martin KauppThe Journal of Physical Chemistry. A|August 26, 2020
Evaluation of an Efficient 3D-RISM-SCF Implementation as a Tool for Computational Spectroscopy in SolutionMarc Reimann, Martin KauppPageof 37