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Angewandte Chemie (International Ed. in English)|February 15, 2023
Alternative Fast and Slow Primary Charge-Separation Pathways in Photosystem IIMatteo Capone, Abhishek Sirohiwal, Massimiliano Aschi, et al.Journal of Computational Chemistry|December 10, 2024
Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole MethodPauline Colinet, Frank Neese, Benjamin Helmich-ParisJournal of the American Chemical Society|September 4, 2003
Analysis and interpretation of metal-radical coupling in a series of square planar nickel complexes: correlated Ab initio and density functional investigation of [Ni(L(ISQ))(2)] (L(ISQ)=3,5-di-tert-butyl-o-diiminobenzosemiquinonate(1-))Diran Herebian, Karl E Wieghardt, Frank NeeseThe Journal of Chemical Physics|September 1, 2022
Going beyond the electric-dipole approximation in the calculation of absorption and (magnetic) circular dichroism spectra including scalar relativistic and spin-orbit coupling effectsNicolás O Foglia, Dimitrios Maganas, Frank NeeseJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|May 5, 2011
Correlated wavefunction methods in bioinorganic chemistryFrank Neese, Dimitrios G Liakos, Shengfa YeThe Journal of Physical Chemistry. A|August 14, 2008
Prediction of iron K-edge absorption spectra using time-dependent density functional theorySerena DeBeer George, Taras Petrenko, Frank NeeseDalton Transactions (Cambridge, England : 2003)|April 15, 2011
Magnetic circular dichroism spectroscopy on the Cr₈ antiferromagnetic ringJoris van Slageren, Stergios Piligkos, Frank NeeseInorganic Chemistry|April 7, 2016
Unravelling the Molecular Origin of the Regiospecificity in Extradiol Catechol DioxygenasesGemma J Christian, Frank Neese, Shengfa YeInorganic Chemistry|October 23, 2009
A multiconfigurational ab initio study of the zero-field splitting in the di- and trivalent hexaquo-chromium complexesDimitrios G Liakos, Dmitry Ganyushin, Frank NeeseThe Journal of Physical Chemistry. A|December 17, 2019
Comprehensive Benchmark Results for the Domain Based Local Pair Natural Orbital Coupled Cluster Method (DLPNO-CCSD(T)) for Closed- and Open-Shell SystemsDimitrios G Liakos, Yang Guo, Frank NeesePageof 61