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Journal of Chemical Theory and Computation|November 20, 2015
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation EnergiesIgor Schapiro, Kantharuban Sivalingam, Frank NeeseJournal of Chemical Theory and Computation|December 1, 2015
A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin HydrogenationAnakuthil Anoop, Walter Thiel, Frank NeeseInorganic Chemistry|May 11, 2016
Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining StepsBhaskar Mondal, Frank Neese, Shengfa YeInorganic Chemistry|May 30, 2014
Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solidsDimitrios Maganas, Serena DeBeer, Frank NeeseJournal of the American Chemical Society|March 27, 2013
On the magnetic and spectroscopic properties of high-valent Mn3CaO4 cubanes as structural units of natural and artificial water-oxidizing catalystsVera Krewald, Frank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|February 4, 2016
Improved Segmented All-Electron Relativistically Contracted Basis Sets for the LanthanidesDaniel Aravena, Frank Neese, Dimitrios A PantazisJournal of Computational Chemistry|December 10, 2024
Improving the Efficiency of Electrostatic Embedding Using the Fast Multipole MethodPauline Colinet, Frank Neese, Benjamin Helmich-ParisChemical Science|September 15, 2023
Triplet states in the reaction center of Photosystem IISinjini Bhattacharjee, Frank Neese, Dimitrios A PantazisJournal 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 NeesePageof 54