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The Journal of Physical Chemistry. A|April 28, 2026
Systematic Evaluation of a Cluster-Continuum-Model Workflow to Compute the Free Energies of Solvation of Ions in Different SolventsMorten Lehmann, Froze Jameel, Martin KauppThe Journal of Physical Chemistry. A|December 31, 2025
Data-Driven Learning of Optimal Position-Dependent Exact-Exchange Energy Density Mixing for Improved Density FunctionalsMartin Kaupp, Nóra Kovács, Artur WodyńskiJournal of the American Chemical Society|July 11, 2012
Can zinc really exist in its oxidation state +III?Tobias Schlöder, Martin Kaupp, Sebastian RiedelThe Journal of Physical Chemistry. B|January 26, 2007
Understanding the electon paramagnetic resonance parameters of protein-bound glycyl radicalsSylwia Kacprzak, Roman Reviakine, Martin KauppJournal of Chemical Theory and Computation|August 30, 2019
Development and Implementation of Excited-State Gradients for Local Hybrid FunctionalsRobin Grotjahn, Filipp Furche, Martin KauppChemphyschem : a European Journal of Chemical Physics and Physical Chemistry|October 27, 2024
Post-CCSD(T) Thermochemistry of Chlorine Fluorides as a Challenging Test Case for Evaluating Density Functional Theory and Composite Ab Initio MethodsAmir Karton, Matthias Haasler, Martin KauppJournal of Chemical Theory and Computation|January 13, 2025
Data-Driven Improvement of Local Hybrid Functionals: Neural-Network-Based Local Mixing Functions and Power-Series Correlation FunctionalsArtur Wodyński, Kilian Glodny, Martin KauppJournal of Chemical Theory and Computation|November 16, 2023
Range-Separated Local Hybrid Functionals with Small Fractional-Charge and Fractional-Spin Errors: Escaping the Zero-Sum Game of DFT FunctionalsSusanne Fürst, Martin Kaupp, Artur WodyńskiInorganic Chemistry|June 16, 2007
High-valent technetium fluorides. Does TcF7 exist?Sebastian Riedel, Manuel Renz, Martin KauppInorganic Chemistry|March 13, 2008
Quantum chemical study of trivalent group 12 fluoridesSebastian Riedel, Martin Kaupp, Pekka PyykköPageof 26