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Proceedings of the National Academy of Sciences of the United States of America|January 12, 2011
Nonheme oxo-iron(IV) intermediates form an oxyl radical upon approaching the C-H bond activation transition stateShengfa Ye, Frank NeeseThe Journal of Chemical Physics|September 8, 2011
An orbital-invariant and strictly size extensive post-Hartree-Fock correlation functionalChristian Kollmar, Frank NeeseInorganic Chemistry|January 7, 2010
Accurate modeling of spin-state energetics in spin-crossover systems with modern density functional theoryShengfa Ye, Frank NeeseJournal of Chemical Theory and Computation|November 22, 2015
How Do Heavier Halide Ligands Affect the Signs and Magnitudes of the Zero-Field Splittings in Halogenonickel(II) Scorpionate Complexes? A Theoretical Investigation Coupled to Ligand-Field AnalysisShengfa Ye, Frank NeeseThe Journal of Chemical Physics|January 22, 2018
Communication: Exact analytical derivatives for the domain-based local pair natural orbital MP2 method (DLPNO-MP2)Peter Pinski, Frank NeeseThe Journal of Chemical Physics|March 27, 2026
Efficient implementation of analytical Raman intensitiesPetra Pikulová, Frank NeeseThe Journal of Chemical Physics|March 26, 2008
First-principles calculations of magnetic circular dichroism spectraDmitry Ganyushin, Frank NeeseJournal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|March 29, 2012
Reductive activation of the heme iron-nitrosyl intermediate in the reaction mechanism of cytochrome c nitrite reductase: a theoretical studyDmytro Bykov, Frank NeeseThe Journal of Chemical Physics|October 21, 2011
An overlap fitted chain of spheres exchange methodRóbert Izsák, Frank NeeseChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|November 19, 2011
The reaction mechanism of Cytochrome P450 NO reductase: a detailed quantum mechanics/molecular mechanics studyChristoph Riplinger, Frank NeesePageof 54