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Journal of the American Chemical Society|July 10, 2018
Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the ReactivityBhaskar Mondal, Frank Neese, Eckhard Bill, et al.Inorganic Chemistry|July 19, 2005
Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio studyKallol Ray, Thomas Weyhermüller, Frank Neese, et al.The Journal of Chemical Physics|October 15, 2013
Natural triple excitations in local coupled cluster calculations with pair natural orbitalsChristoph Riplinger, Barbara Sandhoefer, Andreas Hansen, et al.Nature Reviews. Chemistry|May 30, 2025
Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopyZachary Mathe, Dimitrios Maganas, Frank Neese, et al.Journal of Chemical Theory and Computation|May 26, 2021
Fragment-Based Local Coupled Cluster Embedding Approach for the Quantification and Analysis of Noncovalent Interactions: Exploring the Many-Body Expansion of the Local Coupled Cluster EnergySoumen Ghosh, Frank Neese, Róbert Izsák, et al.Journal of the American Chemical Society|March 12, 2004
Hydrogen bond geometries from electron paramagnetic resonance and electron-nuclear double resonance parameters: density functional study of quinone radical anion-solvent interactionsSebastian Sinnecker, Eduard Reijerse, Frank Neese, et al.Inorganic Chemistry|December 13, 2007
A systematic density functional study of the zero-field splitting in Mn(II) coordination compoundsSamir Zein, Carole Duboc, Wolfgang Lubitz, et al.Inorganic Chemistry|August 6, 2002
Theoretical evidence for the singlet diradical character of square planar nickel complexes containing two o-semiquinonato type ligandsVinzenz Bachler, Gottfried Olbrich, Frank Neese, et al.The Journal of Physical Chemistry. A|June 12, 2008
Multireference ab initio quantum mechanics/molecular mechanics study on intermediates in the catalytic cycle of cytochrome P450(cam)Ahmet Altun, Devesh Kumar, Frank Neese, et al.Physical Chemistry Chemical Physics : PCCP|July 26, 2008
Electronic structure and spectroscopy of "superoxidized" iron centers in model systems: theoretical and experimental trendsJohn F Berry, Serena DeBeer George, Frank NeesePageof 54