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Journal of Chemical Theory and Computation|July 20, 2016
[Al2O4](-), a Benchmark Gas-Phase Class II Mixed-Valence Radical Anion for the Evaluation of Quantum-Chemical MethodsMartin Kaupp, Amir Karton, Florian A BischoffChemistry (Weinheim an Der Bergstrasse, Germany)|March 25, 2017
Insights into trans-Ligand and Spin-Orbit Effects on Electronic Structure and Ligand NMR Shifts in Transition-Metal ComplexesAnja H Greif, Peter Hrobárik, Martin KauppJournal of Chemical Theory and Computation|November 18, 2015
Efficient Semi-numerical Implementation of Global and Local Hybrid Functionals for Time-Dependent Density Functional TheoryToni M Maier, Hilke Bahmann, Martin KauppThe Journal of Physical Chemistry. A|October 24, 2009
Local hybrid functionals with an explicit dependence on spin polarizationAlexei V Arbuznikov, Hilke Bahmann, Martin KauppChemistry (Weinheim an Der Bergstrasse, Germany)|April 11, 2016
Construction of Giant-Spin Hamiltonians from Many-Spin Hamiltonians by Third-Order Perturbation Theory and Application to an Fe3 Cr Single-Molecule MagnetShadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin KauppThe Journal of Physical Chemistry. A|February 7, 2019
Hubbard Trimer with Spin-Orbit Coupling: Hartree-Fock Solutions, (Non)Collinearity, and Anisotropic Spin HamiltonianShadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin KauppJournal of the American Chemical Society|June 24, 2020
Covalent vs Charge-Shift Nature of the Metal-Metal Bond in Transition Metal Complexes: A Unified UnderstandingJyothish Joy, David Danovich, Martin Kaupp, et al.Journal of Chemical Theory and Computation|October 10, 2018
Lessons from the Spin-Polarization/Spin-Contamination Dilemma of Transition-Metal Hyperfine Couplings for the Construction of Exchange-Correlation FunctionalsCaspar J Schattenberg, Toni M Maier, Martin KauppMagnetic Resonance in Chemistry : MRC|October 20, 2005
Extended Car-Parrinello molecular dynamics and electronic g-tensors study of benzosemiquinone radical anionJames R Asher, Nikos L Doltsinis, Martin KauppChemistry (Weinheim an Der Bergstrasse, Germany)|January 19, 2018
Exact Mapping from Many-Spin Hamiltonians to Giant-Spin HamiltoniansShadan Ghassemi Tabrizi, Alexei V Arbuznikov, Martin KauppPageof 26