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Journal of Chemical Theory and Computation|July 20, 2016
Implementation of Molecular Gradients for Local Hybrid Density Functionals Using Seminumerical Integration TechniquesSascha Klawohn, Hilke Bahmann, Martin KauppThe Journal of Physical Chemistry. B|January 26, 2007
Understanding the EPR parameters of glycine-derived radicals: the case of N-acetylglycyl in the N-acetylglycine single-crystal environmentSylwia Kacprzak, Roman Reviakine, Martin KauppThe Journal of Physical Chemistry. B|April 6, 2007
Computational studies of electron paramagnetic resonance parameters for paramagnetic molybdenum complexes. 1. Method validation on small and medium-sized systemsJörg Fritscher, Peter Hrobarik, Martin KauppThe Journal of Physical Chemistry. B|June 27, 2007
Density functional study of EPR parameters and spin-density distribution of azurin and other blue copper proteinsChristian Remenyi, Roman Reviakine, Martin KauppThe Journal of Chemical Physics|September 22, 2022
Importance of imposing gauge invariance in time-dependent density functional theory calculations with meta-generalized gradient approximationsRobin Grotjahn, Filipp Furche, Martin KauppChemistry (Weinheim an Der Bergstrasse, Germany)|March 1, 2005
Can weakly coordinating anions stabilize mercury in its oxidation state +IV?Sebastian Riedel, Michal Straka, Martin KauppJournal of the American Chemical Society|February 24, 2005
Understanding structure and bonding in early actinide 6d(0)5f0 MX6q (M = Th-Np; X = H, F) complexes in comparison with their transition metal 5d0 analoguesMichal Straka, Peter Hrobárik, Martin KauppJournal of the American Chemical Society|April 28, 2006
Protein-cofactor interactions and EPR parameters for the Q(H) quinone binding site of quinol oxidase. A density functional studySylwia Kacprzak, Martin Kaupp, Fraser MacMillanThe Journal of Physical Chemistry. A|March 17, 2006
Density functional study of electron paramagnetic resonance parameters and spin density distributions of dicopper(I) complexes with bridging azo and tetrazine radical-anion ligandsChristian Remenyi, Roman Reviakine, Martin KauppJournal of Chemical Theory and Computation|November 18, 2015
Validation of the direct-COSMO-RS solvent model for Diels-Alder reactions in aqueous solutionKolja Theilacker, David Buhrke, Martin KauppPageof 26