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Chemical Science|August 17, 2022
An induced-fit model for asymmetric organocatalytic reactions: a case study of the activation of olefins via chiral Brønsted acid catalystsIngolf Harden, Frank Neese, Giovanni BistoniChemical Science|October 6, 2023
Dimerization of confined Brønsted acids in enantioselective organocatalytic reactionsIngolf Harden, Frank Neese, Giovanni BistoniThe Journal of Physical Chemistry. A|January 10, 2018
Pair Natural Orbital Restricted Open-Shell Configuration Interaction (PNO-ROCIS) Approach for Calculating X-ray Absorption Spectra of Large Chemical SystemsDimitrios Maganas, Serena DeBeer, Frank NeeseInorganic Chemistry|September 19, 2017
A Restricted Open Configuration Interaction with Singles Method To Calculate Valence-to-Core Resonant X-ray Emission Spectra: A Case StudyDimitrios Maganas, Serena DeBeer, Frank NeeseJournal of Chemical Theory and Computation|November 30, 2018
Effect of Electron Correlation on Intermolecular Interactions: A Pair Natural Orbitals Coupled Cluster Based Local Energy Decomposition StudyAhmet Altun, Frank Neese, Giovanni BistoniChemistry (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 EngeserPageof 54