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The Journal of Physical Chemistry. A|November 14, 2018
Exploration of Reaction Pathways and Chemical Transformation NetworksGregor N Simm, Alain C Vaucher, Markus ReiherJournal of Chemical Theory and Computation|December 14, 2016
A Nonorthogonal State-Interaction Approach for Matrix Product State Wave FunctionsStefan Knecht, Sebastian Keller, Jochen Autschbach, et al.The Journal of Chemical Physics|August 28, 2007
Analytic high-order Douglas-Kroll-Hess electric field gradientsRemigius Mastalerz, Giampaolo Barone, Roland Lindh, et al.Journal of Computational Chemistry|December 19, 2015
Real-time feedback from iterative electronic structure calculationsAlain C Vaucher, Moritz P Haag, Markus ReiherFaraday Discussions|August 2, 2024
Striking the right balance of encoding electron correlation in the Hamiltonian and the wavefunction ansatzKalman Szenes, Maximilian Mörchen, Paul Fischill, et al.The Journal of Chemical Physics|January 3, 2016
An efficient matrix product operator representation of the quantum chemical HamiltonianSebastian Keller, Michele Dolfi, Matthias Troyer, et al.Chemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 14, 2011
Generation of potential energy surfaces in high dimensions and their haptic explorationMoritz P Haag, Konrad H Marti, Markus ReiherChemistry (Weinheim an Der Bergstrasse, Germany)|November 21, 2015
Binding of Reactive Oxygen Species at Fe-S Cubane ClustersMarta K Bruska, Martin T Stiebritz, Markus ReiherDalton Transactions (Cambridge, England : 2003)|May 2, 2013
Analysis of differences in oxygen sensitivity of Fe-S clustersMarta K Bruska, Martin T Stiebritz, Markus ReiherChemical Communications (Cambridge, England)|August 7, 2013
Electric-field effects on the [FeFe]-hydrogenase active siteArndt R Finkelmann, Martin T Stiebritz, Markus ReiherPageof 27