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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 NeeseThe Journal of Physical Chemistry. A|May 6, 2009
Theoretical description of the structure and magnetic properties of nitroxide-Cu(II)-nitroxide spin triads by means of multiconfigurational ab initio calculationsSteven Vancoillie, Lubomír Rulísek, Frank Neese, et al.Dalton Transactions (Cambridge, England : 2003)|April 12, 2007
Joint spectroscopic and theoretical investigations of transition metal complexes involving non-innocent ligandsKallol Ray, Taras Petrenko, Karl Wieghardt, et al.Current Opinion in Chemical Biology|March 14, 2007
Theoretical bioinorganic chemistry: the electronic structure makes a differenceBarbara Kirchner, Frank Wennmohs, Shengfa Ye, et al.Inorganic Chemistry|November 12, 2021
Carbon Monoxide Binding to the Iron-Molybdenum Cofactor of Nitrogenase: a Detailed Quantum Mechanics/Molecular Mechanics InvestigationNico Spiller, Ragnar Bjornsson, Serena DeBeer, et al.Pageof 61