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Physical Chemistry Chemical Physics : PCCP|October 10, 2006
Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method with a finite-size nucleus modelElena Malkin, Irina Malkin, Olga L Malkina, et al.Journal of Chemical Theory and Computation|August 26, 2020
Hyperfine-Coupling Tensors from Projected Hartree-Fock TheoryShadan Ghassemi Tabrizi, Alexei V Arbuznikov, Carlos A Jiménez-Hoyos, et al.Nature Chemistry|April 20, 2011
Carboalumination of a chromium–chromium quintuple bondAwal Noor, Germund Glatz, Robert Müller, et al.The Journal of Physical Chemistry. A|December 5, 2015
Four-Component Relativistic Density Functional Theory Calculations of EPR g- and Hyperfine-Coupling Tensors Using Hybrid Functionals: Validation on Transition-Metal Complexes with Large Tensor Anisotropies and Higher-Order Spin-Orbit EffectsSebastian Gohr, Peter Hrobárik, Michal Repiský, et al.Accounts of Chemical Research|June 21, 2024
Toward the Next Generation of Density Functionals: Escaping the Zero-Sum Game by Using the Exact-Exchange Energy DensityMartin Kaupp, Artur Wodyński, Alexei V Arbuznikov, et al.Journal of Chemical Theory and Computation|January 6, 2025
Benchmark of Density Functional Theory in the Prediction of 13C Chemical Shielding Anisotropies for Anisotropic Nuclear Magnetic Resonance-Based Structural ElucidationAnton Florian Ketzel, Xiaolu Li, Martin Kaupp, et al.Faraday Discussions|February 17, 2011
Elucidating mechanisms in haem copper oxidases: the high-affinity QH binding site in quinol oxidase as studied by DONUT-HYSCORE spectroscopy and density functional theoryFraser MacMillan, Sylwia Kacprzak, Petra Hellwig, et al.Dalton Transactions (Cambridge, England : 2003)|February 9, 2008
Stable CI3+ salts and attempts to prepare CHI2+ and CH2I+Ines Raabe, Daniel Himmel, Sonja Müller, et al.Physical Chemistry Chemical Physics : PCCP|September 2, 2011
Computational and spectroscopic studies of organic mixed-valence compounds: where is the charge?Martin Kaupp, Manuel Renz, Matthias Parthey, et al.The Journal of Physical Chemistry. A|May 20, 2011
Relativistic four-component DFT calculations of 1H NMR chemical shifts in transition-metal hydride complexes: unusual high-field shifts beyond the Buckingham-Stephens modelPeter Hrobárik, Veronika Hrobáriková, Florian Meier, et al.Pageof 26