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The Journal of Chemical Physics|August 17, 2017
Explicitly correlated N-electron valence state perturbation theory (NEVPT2-F12)Yang Guo, Kantharuban Sivalingam, Edward F Valeev, et al.Journal of Biological Inorganic Chemistry : JBIC : a Publication of the Society of Biological Inorganic Chemistry|October 12, 2012
Computational study of the electronic structure and magnetic properties of the Ni-C state in [NiFe] hydrogenases including the second coordination sphereMario Kampa, Wolfgang Lubitz, Maurice van Gastel, et al.The Journal of Physical Chemistry Letters|August 7, 2019
Computational Design of Near-Infrared Fluorescent Organic Dyes Using an Accurate New Wave Function ApproachRomain Berraud-Pache, Frank Neese, Giovanni Bistoni, et al.Journal of the American Chemical Society|March 30, 2006
Vibrational markers for the open-shell character of transition metal bis-dithiolenes: an infrared, resonance raman, and quantum chemical studyTaras Petrenko, Kallol Ray, Karl E Wieghardt, et al.Journal of Chemical Theory and Computation|November 26, 2019
Unveiling the Photophysical Properties of Boron-dipyrromethene Dyes Using a New Accurate Excited State Coupled Cluster MethodRomain Berraud-Pache, Frank Neese, Giovanni Bistoni, et al.The Journal of Chemical Physics|July 24, 2015
Sparse maps—A systematic infrastructure for reduced-scaling electronic structure methods. I. An efficient and simple linear scaling local MP2 method that uses an intermediate basis of pair natural orbitalsPeter Pinski, Christoph Riplinger, Edward F Valeev, et al.Physical Chemistry Chemical Physics : PCCP|November 20, 2012
A combined high-field EPR and quantum chemical study on a weakly ferromagnetically coupled dinuclear Mn(III) complex. A complete analysis of the EPR spectrum beyond the strong coupling limitMarius Retegan, Marie-Noëlle Collomb, Frank Neese, et al.Journal of Computational Chemistry|November 24, 2020
Unraveling individual host-guest interactions in molecular recognition from first principles quantum mechanics: Insights into the nature of nicotinic acetylcholine receptor agonist bindingMichael Edmund Beck, Christoph Riplinger, Frank Neese, et al.Inorganic Chemistry|June 25, 2014
The mechanism of homogeneous CO2 reduction by Ni(cyclam): product selectivity, concerted proton-electron transfer and C-O bond cleavageJinshuai Song, Eric L Klein, Frank Neese, et al.Angewandte Chemie (International Ed. in English)|December 3, 2024
A Generally Applicable Method for Disentangling the Effect of Individual Noncovalent Interactions on the Binding EnergyAhmet Altun, Isaac F Leach, Frank Neese, et al.Pageof 61