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Journal of the American Chemical Society|August 11, 2005
Where is the spin? Understanding electronic structure and g-tensors for ruthenium complexes with redox-active quinonoid ligandsChristian Remenyi, Martin KauppJournal of the American Chemical Society|July 16, 2013
Redox-dependent structural transformations of the [4Fe-3S] proximal cluster in O2-tolerant membrane-bound [NiFe]-hydrogenase: a DFT studyVladimir Pelmenschikov, Martin KauppThe Journal of Physical Chemistry. A|June 12, 2019
Density Functional Calculations of Electron Paramagnetic Resonance g- and Hyperfine-Coupling Tensors Using the Exact Two-Component (X2C) Transformation and Efficient Approximations to the Two-Electron Spin-Orbit TermsArtur Wodyński, Martin KauppChemistry (Weinheim an Der Bergstrasse, Germany)|May 9, 2014
On ammonia binding to the oxygen-evolving complex of photosystem II: a quantum chemical studyJohannes Schraut, Martin KauppInorganic Chemistry|December 19, 2006
Where is the limit of highly fluorinated high-oxidation-state osmium species?Sebastian Riedel, Martin KauppJournal of Chemical Theory and Computation|September 28, 2022
Local Hybrid Functional Applicable to Weakly and Strongly Correlated SystemsArtur Wodyński, Martin KauppJournal of Chemical Theory and Computation|November 18, 2015
Efficient Self-Consistent Implementation of Local Hybrid FunctionalsHilke Bahmann, Martin KauppJournal of Chemical Theory and Computation|January 30, 2018
Noncollinear Two-Component Quasirelativistic Description of Spin Interactions in Exchange-Coupled Systems. Mapping Generalized Broken-Symmetry States to Effective Spin HamiltoniansArtur Wodyński, Martin KauppJournal of Computational Chemistry|January 24, 2026
Local-Hybrid Functional With a Composite Local Mixing Function Built From a Neural Network and a Strong-Correlation ModelArtur Wodyński, Martin KauppJournal of Chemical Theory and Computation|July 18, 2025
"Beyond-Zero-Sum" Range-Separated Local Hybrid Functional with Improved Dynamical CorrelationArtur Wodyński, Martin KauppPageof 37