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Journal of Chemical Theory and Computation|December 30, 2021
Systematic Evaluation of Modern Density Functional Methods for the Computation of NMR Shifts of 3d Transition-Metal NucleiCaspar Jonas Schattenberg, Morten Lehmann, Michael Bühl, et al.The Journal of Physical Chemistry. A|July 14, 2011
Evaluation of a combination of local hybrid functionals with DFT-D3 corrections for the calculation of thermochemical and kinetic dataKolja Theilacker, Alexei V Arbuznikov, Hilke Bahmann, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 25, 2011
Computation of hyperfine tensors for dinuclear Mn(III) Mn(IV) complexes by broken-symmetry approaches: anisotropy transfer induced by local zero-field splittingJohannes Schraut, Alexei V Arbuznikov, Sandra Schinzel, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|November 16, 2011
Squaraine dyes as efficient coupling bridges between triarylamine redox centresSebastian F Völker, Manuel Renz, Martin Kaupp, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|March 4, 2005
Understanding the conformational dependence of spin-spin coupling constants: through-bond and through-space J(31P,31P) coupling in tetraphosphane-1,4-diides [M(L)x]2[P4R4]Martin Kaupp, Alexander Patrakov, Roman Reviakine, et al.Journal of the American Chemical Society|March 12, 2009
Jacobsen's catalyst for hydrolytic kinetic resolution: structure elucidation of paramagnetic Co(III) salen complexes in solution via combined NMR and quantum chemical studiesSebastian Kemper, Peter Hrobárik, Martin Kaupp, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|October 24, 2013
Synthesis and bonding in carbene complexes of an unsymmetrical dilithio methandiide: a combined experimental and theoretical studyViktoria H Gessner, Florian Meier, Diana Uhrich, et al.Journal of Chemical Theory and Computation|November 26, 2015
Reliable Quantum Chemical Prediction of the Localized/Delocalized Character of Organic Mixed-Valence Radical Anions. From Continuum Solvent Models to Direct-COSMO-RSManuel Renz, Martin Kess, Michael Diedenhofen, et al.Nature Chemistry|June 24, 2010
From silicon(II)-based dioxygen activation to adducts of elusive dioxasiliranes and sila-ureas stable at room temperatureYun Xiong, Shenglai Yao, Robert Müller, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|June 21, 2023
A 2,2-Difluoroimidazolidine Derivative for Deoxyfluorination Reactions: Mechanistic Insights by Experimental and Computational StudiesDomenique Herbstritt, Pooja Tomar, Robert Müller, et al.Pageof 26