Showing results (61-70 of 609) with videos related to
Sort By:
Pageof 61
Faraday Discussions|July 25, 2024
A perspective on the future of quantum chemical software: the example of the ORCA program packageFrank NeeseMagnetic Resonance in Chemistry : MRC|September 15, 2004
Sum-over-states based multireference ab initio calculation of EPR spin Hamiltonian parameters for transition metal complexes. A case studyFrank NeeseThe Journal of Chemical Physics|November 6, 2007
Calculation of the zero-field splitting tensor on the basis of hybrid density functional and Hartree-Fock theoryFrank NeeseThe Journal of Physical Chemistry. A|October 10, 2025
Response of a General Restricted Open-Shell Hartree-Fock Wave Function. I: Formalism, Analytic Gradients, and Electric and Magnetic Response PropertiesFrank NeeseThe Journal of Chemical Physics|March 3, 2005
Efficient and accurate approximations to the molecular spin-orbit coupling operator and their use in molecular g-tensor calculationsFrank NeeseCurrent Opinion in Chemical Biology|January 28, 2003
Quantum chemical calculations of spectroscopic properties of metalloproteins and model compounds: EPR and Mössbauer propertiesFrank NeeseJournal of Inorganic Biochemistry|March 1, 2006
Theoretical spectroscopy of model-nonheme [Fe(IV)OL5]2+ complexes in their lowest triplet and quintet states using multireference ab initio and density functional theory methodsFrank NeeseJournal of the American Chemical Society|August 3, 2006
Importance of direct spin-spin coupling and spin-flip excitations for the zero-field splittings of transition metal complexes: a case studyFrank NeeseJournal of Computational Chemistry|June 9, 2022
The SHARK integral generation and digestion systemFrank NeesePhysical Chemistry Chemical Physics : PCCP|February 15, 2014
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT studyThomas Lohmiller, Vera Krewald, Montserrat Pérez Navarro, et al.Pageof 61