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Angewandte Chemie (International Ed. in English)|April 4, 2017
Ligand Rearrangements at Fe/S Cofactors: Slow Isomerization of a Biomimetic [2Fe-2S] ClusterMarie Bergner, Lisa Roy, Sebastian Dechert, et al.Journal of the American Chemical Society|February 14, 2013
A metal-metal bond in the light-induced state of [NiFe] hydrogenases with relevance to hydrogen evolutionMario Kampa, Maria-Eirini Pandelia, Wolfgang Lubitz, et al.The Journal of Chemical Physics|November 17, 2017
Surface hopping dynamics including intersystem crossing using the algebraic diagrammatic construction methodSebastian Mai, Felix Plasser, Mathias Pabst, et al.The Journal of Physical Chemistry. B|September 15, 2020
Accurate Computation of the Absorption Spectrum of Chlorophyll a with Pair Natural Orbital Coupled Cluster MethodsAbhishek Sirohiwal, Romain Berraud-Pache, Frank Neese, et al.Journal of the American Chemical Society|August 22, 2017
Time-Resolved Electron Paramagnetic Resonance and Theoretical Investigations of Metal-Free Room-Temperature Triplet EmittersHideto Matsuoka, Marius Retegan, Lisa Schmitt, et al.Inorganic Chemistry|December 5, 2015
Molecular and Electronic Structures of Homoleptic Six-Coordinate Cobalt(I) Complexes of 2,2':6',2″-Terpyridine, 2,2'-Bipyridine, and 1,10-Phenanthroline. An Experimental and Computational StudyJason England, Eckhard Bill, Thomas Weyhermüller, et al.Journal of Chemical Theory and Computation|November 20, 2015
Understanding the Nature of the CH···HC Interactions in AlkanesDavid Danovich, Sason Shaik, Frank Neese, et al.The Journal of Physical Chemistry. A|February 3, 2026
Efficient Implementation of the Spin-Free Renormalized Internally-Contracted Multireference Coupled Cluster TheoryKalman Szenes, Riya Kayal, Kantharuban Sivalingam, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|September 3, 2014
On the reaction mechanism of the complete intermolecular O2 transfer between mononuclear nickel and manganese complexes with macrocyclic ligandsJhon Zapata-Rivera, Rosa Caballol, Carmen J Calzado, et al.The Journal of Chemical Physics|January 17, 2020
Linear scaling perturbative triples correction approximations for open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory [DLPNO-CCSD(T0/T)]Yang Guo, Christoph Riplinger, Dimitrios G Liakos, et al.Pageof 54