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Journal of Chemical Theory and Computation|December 28, 2022
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Toward a Reliable Theory BenchmarkMarc Reimann, Martin KauppJournal of Chemical Theory and Computation|November 23, 2022
Spin-State Splittings in 3d Transition-Metal Complexes Revisited: Benchmarking Approximate Methods for Adiabatic Spin-State Energy Differences in Fe(II) ComplexesMarc Reimann, Martin KauppThe Journal of Physical Chemistry. A|June 2, 2022
Reaction Entropies in Solution from Analytical Three-Dimensional Reference Interaction Site Model Derivatives with Application to Redox and Spin-Crossover ProcessesMarc Reimann, Martin KauppThe Journal of Physical Chemistry. A|August 26, 2020
Evaluation of an Efficient 3D-RISM-SCF Implementation as a Tool for Computational Spectroscopy in SolutionMarc Reimann, Martin KauppThe Journal of Physical Chemistry Letters|June 30, 2026
Revisiting the C60ISO and iso-C60 Data Sets of Relative Energies for C<sub>60</sub> IsomersMarc Reimann, Martin KauppJournal of Chemical Theory and Computation|February 27, 2024
Spin-Symmetry Breaking and Hyperfine Couplings in Transition-Metal Complexes Revisited Using Density Functionals Based on the Exact-Exchange Energy DensityArtur Wodyński, Bryan Lauw, Marc Reimann, et al.The Journal of Physical Chemistry Letters|November 17, 2022
Solving the Azobenzene Entropy Puzzle: Direct Evidence for Multi-State ReactivityMarc Reimann, Ellen Teichmann, Stefan Hecht, et al.Nature Communications|January 4, 2024
Rydberg electron stabilizes the charge localized state of the diamine cationMarc Reimann, Christoph Kirsch, Daniel Sebastiani, et al.Chemistryopen|August 19, 2022
Unusually Large Effects of Charge-assisted C-H⋅⋅⋅F Hydrogen Bonds to Anionic Fluorine in Organic Solvents: Computational Study of <sup>19</sup> F NMR Shifts versus ThermochemistryMartin Kaupp, Caspar J Schattenberg, Robert Müller, et al.Chemistry (Weinheim an Der Bergstrasse, Germany)|March 3, 2025
The Fluoride Ion Affinity Revisited: Do We Need the Anchor-Point Approach?Morten Lehmann, Salimot Natalie Balogun, Marc Reimann, et al.Pageof 26