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Journal of Chemical Theory and Computation|November 20, 2015
Convergence of QM/MM and Cluster Models for the Spectroscopic Properties of the Oxygen-Evolving Complex in Photosystem IIMarius Retegan, Frank Neese, Dimitrios A PantazisJournal of Chemical Theory and Computation|November 26, 2015
Weak Molecular Interactions Studied with Parallel Implementations of the Local Pair Natural Orbital Coupled Pair and Coupled Cluster MethodsDimitrios G Liakos, Andreas Hansen, Frank NeeseThe Journal of Chemical Physics|January 24, 2016
Speeding up equation of motion coupled cluster theory with the chain of spheres approximationAchintya Kumar Dutta, Frank Neese, Róbert IzsákInorganic Chemistry|August 23, 2017
Revisiting the Electronic Structure of FeS Monomers Using ab Initio Ligand Field Theory and the Angular Overlap ModelVijay Gopal Chilkuri, Serena DeBeer, Frank NeeseInorganic Chemistry|June 29, 2019
Ligand Field Theory and Angular Overlap Model Based Analysis of the Electronic Structure of Homovalent Iron-Sulfur DimersVijay Gopal Chilkuri, Serena DeBeer, Frank NeesePhysical Chemistry Chemical Physics : PCCP|August 30, 2024
Extensive reference set and refined computational protocol for calculations of 57Fe Mössbauer parametersGolokesh Santra, Frank Neese, Dimitrios A PantazisThe Journal of Chemical Physics|June 10, 2017
A simple scheme for calculating approximate transition moments within the equation of motion expectation value formalismAchintya Kumar Dutta, Frank Neese, Róbert IzsákThe Journal of Chemical Physics|July 25, 2016
Towards a pair natural orbital coupled cluster method for excited statesAchintya Kumar Dutta, Frank Neese, Róbert IzsákThe Journal of Chemical Physics|January 22, 2018
On the theoretical prediction of fluorescence rates from first principles using the path integral approachBernardo de Souza, Frank Neese, Róbert IzsákJournal of the American Chemical Society|April 21, 2005
Toward identification of the compound I reactive intermediate in cytochrome P450 chemistry: a QM/MM study of its EPR and Mössbauer parametersJan C Schöneboom, Frank Neese, Walter ThielPageof 54