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Journal of Computer-Aided Molecular Design|August 19, 2023
Conformational energies of reference organic molecules: benchmarking of common efficient computational methods against coupled cluster theoryIoannis Stylianakis, Nikolaos Zervos, Jenn-Huei Lii, et al.Angewandte Chemie (International Ed. in English)|November 21, 2024
Meta-Dimethylation of Arenes via Catellani Reaction from Aryl Thianthrenium SaltsMichał Mrozowicz, Sagnik Chatterjee, Markella Aliki Mermigki, et al.Faraday Discussions|April 12, 2016
A unified view on heterogeneous and homogeneous catalysts through a combination of spectroscopy and quantum chemistryDimitrios Maganas, Annette Trunschke, Robert Schlögl, et al.Journal of Chemical Theory and Computation|February 1, 2019
Local Energy Decomposition of Open-Shell Molecular Systems in the Domain-Based Local Pair Natural Orbital Coupled Cluster FrameworkAhmet Altun, Masaaki Saitow, Frank Neese, et al.Inorganic Chemistry|January 8, 2020
Where Is the Fluoro Wall?: A Quantum Chemical InvestigationJulian D Rolfes, Maurice van Gastel, Frank NeeseInorganic Chemistry|June 27, 2019
Accurate Band Gap Predictions of Semiconductors in the Framework of the Similarity Transformed Equation of Motion Coupled Cluster TheoryAnneke Dittmer, Róbert Izsák, Frank Neese, et al.Journal of the American Chemical Society|July 10, 2018
Electronic Structure Contributions of Non-Heme Oxo-Iron(V) Complexes to the ReactivityBhaskar Mondal, Frank Neese, Eckhard Bill, et al.Inorganic Chemistry|July 19, 2005
Electronic structure of square planar bis(benzene-1,2-dithiolato)metal complexes [M(L)(2)](z) (z = 2-, 1-, 0; M = Ni, Pd, Pt, Cu, Au): an experimental, density functional, and correlated ab initio studyKallol Ray, Thomas Weyhermüller, Frank Neese, et al.The Journal of Chemical Physics|October 15, 2013
Natural triple excitations in local coupled cluster calculations with pair natural orbitalsChristoph Riplinger, Barbara Sandhoefer, Andreas Hansen, et al.Nature Reviews. Chemistry|May 30, 2025
Coupling experiment and theory to push the state-of-the-art in X-ray spectroscopyZachary Mathe, Dimitrios Maganas, Frank Neese, et al.Pageof 61