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Journal of Chemical Theory and Computation|April 4, 2025
Efficient Implementation of Approximate Fourth Order N-Electron Valence State Perturbation TheoryEmily M Kempfer, Kantharuban Sivalingam, Frank NeeseJournal of the American Chemical Society|January 23, 2019
Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton TransferAbhishek Sirohiwal, Frank Neese, Dimitrios A PantazisPhysical Chemistry Chemical Physics : PCCP|August 23, 2016
Hydrogen evolution in [NiFe] hydrogenases and related biomimetic systems: similarities and differencesRanjita Das, Frank Neese, Maurice van GastelJournal of the American Chemical Society|October 9, 2020
Protein Matrix Control of Reaction Center Excitation in Photosystem IIAbhishek Sirohiwal, Frank Neese, Dimitrios A PantazisChemical Science|October 13, 2025
A reflection on modelling and examination of paramagnetic molecules for magnetic storage and molecular spintronicsMihail Atanasov, Shashank Vittal Rao, Frank NeeseJournal of Chemical Theory and Computation|June 23, 2025
Treating Spin-Orbit Coupling and Spin-Spin Coupling in the Framework of the Iterative Configuration Expansion Selected CILucas Lang, Vijay Gopal Chilkuri, Frank NeeseFaraday 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.Pageof 54