Publications of Markus Bursch

Wittmann, L.; Gordiy, I.; Friede, M.; Helmich-Paris, B.; Grimme, S.; Hansen, A.; Bursch, M. Extension of the D3 and D4 London Dispersion Corrections to the Full Actinides Series. Physical Chemistry Chemical Physics 2024, 26, 21379–21394.

Gasevic, T.; Bursch, M.; Ma, Q.; Grimme, S.; Werner, H.-J.; Hansen, A. The p-Block Challenge: Assessing Quantum Chemistry Methods for Inorganic Heterocycle Dimerizations. Physical Chemistry Chemical Physics 2024, 26, 13884–13908.

Gasevic, T.; Kleine Büning, J. B.; Grimme, S.; Bursch, M. Benchmark Study on the Calculation of ²⁰⁷Pb NMR Chemical Shifts. Inorganic Chemistry 2024, 63, 5052–5064.

Plett, C.; Stahn, M.; Bursch, M.; Mewes, J.-M.; Grimme, S. Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO). The Journal of Physical Chemistry Letters 2024, 15, 2462–2469.

Kleine Büning, J. B.; Grimme, S.; Bursch, M. Machine Learning-Based Correction for Spin–Orbit Coupling Effects in NMR Chemical Shift Calculations. Physical Chemistry Chemical Physics 2024, 26, 4870–4884.

Hölzer, C.; Gordiy, I.; Grimme, S.; Bursch, M. Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set. Journal of Chemical Information and Modeling 2024, 64, 825–836.

Gasevic, T.; Bamberg, M.; Wicke, J.; Bolte, M.; Virovets, A.; Lerner, H.-W.; Grimme, S.; Hansen, A.; Wagner, M.; Bursch, M. Confined Lewis Pairs: Investigation of the X⁻→Si₂₀ Interaction in Halogen-Encapsulating Silafulleranes. Angewandte Chemie International Edition 2024, 63, e202314238.

Bursch, M.; Grimme, S.; Hansen, A. Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)Alkyl Compounds. Accounts of Chemical Research 2024, 57, 153–163.

Kalle, D.; Bahr, J.; Keller, T. J.; Kleine Büning, J. B.; Grimme, S.; Bursch, M.; Jester, S.-S.; Höger, S. Modular Bicyclophane-Based Molecular Platforms. Chemistry – A European Journal 2023, 29, e202302662.

Wittmann, L.; Neugebauer, H.; Grimme, S.; Bursch, M. Dispersion-Corrected r²SCAN Based Double-Hybrid Functionals. The Journal of Chemical Physics 2023, 159, 224103.

Neugebauer, H.; Pinski, P.; Grimme, S.; Neese, F.; Bursch, M. Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT. Journal of Chemical Theory and Computation 2023, 19, 7695–7703.

Plett, C.; Katbashev, A.; Ehlert, S.; Grimme, S.; Bursch, M. ONIOM Meets Xtb: Efficient, Accurate, and Robust Multi-Layer Simulations Across the Periodic Table. Physical Chemistry Chemical Physics 2023, 25, 17860–17868.

Bamberg, M.; Gasevic, T.; Bolte, M.; Virovets, A.; Lerner, H.-W.; Grimme, S.; Bursch, M.; Wagner, M. Brominated [20]Silafulleranes: Pushing the Limits of Steric Loading. Chemical Communications 2023, 59, 7459–7462.

Bamberg, M.; Gasevic, T.; Bolte, M.; Virovets, A.; Lerner, H.-W.; Grimme, S.; Bursch, M.; Wagner, M. Regioselective Derivatization of Silylated [20]Silafulleranes. Journal of the American Chemical Society 2023, 145, 11440–11448.

Zou, W.; Bursch, M.; Mears, K. L.; Stennett, C. R.; Yu, P.; Fettinger, J. C.; Grimme, S.; Power, P. P. London Dispersion Effects in a Distannene/Tristannane Equilibrium: Energies of their Interconversion and the Suppression of the Monomeric Stannylene Intermediate. Angewandte Chemie International Edition 2023, 62, e202301919.

Kohn, J.; Bursch, M.; Hansen, A.; Grimme, S. Computational Study of Ground-State Properties of μ₂-Bridged Group 14 Porphyrinic Sandwich Complexes. Journal of Computational Chemistry 2023, 44, 229–239.

Bursch, M.; Mewes, J.-M.; Hansen, A.; Grimme, S. Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. Angewandte Chemie International Edition 2022, 61, e202205735.

Gasevic, T.; Stückrath, J. B.; Grimme, S.; Bursch, M. Optimization of the r²SCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets. The Journal of Physical Chemistry A 2022, 126, 3826–3838.

Bursch, M.; Neugebauer, H.; Ehlert, S.; Grimme, S. Dispersion Corrected r²SCAN Based Global Hybrid Functionals: r²SCANh, r²SCAN0, and r²SCAN50. The Journal of Chemical Physics 2022, 156, 134105.