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Chemistry (Weinheim an Der Bergstrasse, Germany)|February 5, 2009
The quest for ring opening of oxaphosphirane complexes: a coupled-cluster and density functional study of CH(3)PO isomers and their Cr(CO)(5) complexesOliver Krahe, Frank Neese, Rainer StreubelInorganic Chemistry|July 24, 2015
Control in the Rate-Determining Step Provides a Promising Strategy To Develop New Catalysts for CO2 Hydrogenation: A Local Pair Natural Orbital Coupled Cluster Theory StudyBhaskar Mondal, Frank Neese, Shengfa YePhysical Chemistry Chemical Physics : PCCP|September 20, 2024
Elucidation of the exchange interaction in photoexcited three-spin systems - a second-order perturbational approachMichael Franz, Frank Neese, Sabine RichertThe Journal of Physical Chemistry. A|September 25, 2008
Ab initio study of intriguing coordination complexes: a metal field theory pictureNathalie Guihéry, Vincent Robert, Frank NeeseChempluschem|January 29, 2020
Iron Azides with Cyclam-Derived Ligands: Are They Precursors for High-Valent Iron Nitrides in the Gas Phase?Oliver Krahe, Frank Neese, Marianne EngeserJournal of Chemical Theory and Computation|November 20, 2015
Assessment of n-Electron Valence State Perturbation Theory for Vertical Excitation EnergiesIgor Schapiro, Kantharuban Sivalingam, Frank NeeseJournal of Chemical Theory and Computation|December 1, 2015
A Local Pair Natural Orbital Coupled Cluster Study of Rh Catalyzed Asymmetric Olefin HydrogenationAnakuthil Anoop, Walter Thiel, Frank NeeseInorganic Chemistry|May 11, 2016
Toward Rational Design of 3d Transition Metal Catalysts for CO2 Hydrogenation Based on Insights into Hydricity-Controlled Rate-Determining StepsBhaskar Mondal, Frank Neese, Shengfa YeInorganic Chemistry|May 30, 2014
Restricted open-shell configuration interaction cluster calculations of the L-edge X-ray absorption study of TiO(2) and CaF(2) solidsDimitrios Maganas, Serena DeBeer, Frank NeeseJournal of Computational Chemistry|October 4, 2018
Systematic High-Accuracy Prediction of Electron Affinities for Biological QuinonesChristine E Schulz, Achintya Kumar Dutta, Róbert Izsák, et al.Pageof 61