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The Journal of Chemical Physics|September 22, 2014
Communication: A non-empirical correlation factor model for the exchange-correlation energyJana Přecechtělová, Hilke Bahmann, Martin Kaupp, 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 CalculationsShadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin KauppJournal of the American Chemical Society|October 17, 2009
A reliable quantum-chemical protocol for the characterization of organic mixed-valence compoundsManuel Renz, Kolja Theilacker, Christoph Lambert, 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 bondsJames R Asher, Nikos L Doltsinis, Martin KauppChemistry (Weinheim an Der Bergstrasse, Germany)|June 23, 2026
Germylium Catalyzed Dehydrofluorination Reactions of Fluorinated AlkanesJulie Borel, Morten Lehmann, Martin Kaupp, et al.Journal of Chemical Theory and Computation|January 10, 2023
Full Implementation, Optimization, and Evaluation of a Range-Separated Local Hybrid Functional with Wide Accuracy for Ground and Excited StatesSusanne Fürst, Matthias Haasler, Robin Grotjahn, et al.Physical Chemistry Chemical Physics : PCCP|August 29, 2025
First-principles paramagnetic NMR of a challenging Fe(V) bis(imido) complex: a case for novel density functionals beyond the zero-sum gameAri Pyykkönen, Artur Wodyński, Martin Kaupp, et al.Physical Chemistry Chemical Physics : PCCP|September 20, 2011
Cluster or periodic, static or dynamic--the challenge of calculating the g tensor of the solid-state glycine radicalEwald Pauwels, James Asher, Martin Kaupp, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|December 2, 2008
Comparative analysis of electron-density and electron-localization function for dinuclear manganese complexes with bridging boron- and carbon-centered ligandsKathrin Götz, Martin Kaupp, Holger Braunschweig, et al.Journal of Chemical Theory and Computation|February 13, 2026
Toward Doubly Local Double Hybrid Functionals Using Neural-Network Local Mixing FunctionsNóra Kovács, Szymon Śmiga, Martin Kaupp, et al.Pageof 26