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 26 (32), pp. 21379 - 21394 (2024)

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 26 (18), pp. 13884 - 13908 (2024)

Gasevic, T.; Kleine Büning, J. B.; Grimme, S.; Bursch, M.: Benchmark Study on the Calculation of ²⁰⁷Pb NMR Chemical Shifts. Inorganic Chemistry 63 (11), pp. 5052 - 5064 (2024)

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 15 (9), pp. 2462 - 2469 (2024)

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 26 (6), pp. 4870 - 4884 (2024)

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 64 (3), pp. 825 - 836 (2024)

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 63 (6), e202314238 (2024)

Bursch, M.; Grimme, S.; Hansen, A.: Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds. Accounts of Chemical Research 57 (1), pp. 153 - 163 (2024)

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 29 (70), e202302662 (2023)

Wittmann, L.; Neugebauer, H.; Grimme, S.; Bursch, M.: Dispersion-corrected r²SCAN based double-hybrid functionals. The Journal of Chemical Physics 159 (22), 224103 (2023)

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 19 (21), pp. 7695 - 7703 (2023)

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 25 (27), pp. 17860 - 17868 (2023)

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 59 (48), pp. 7459 - 7462 (2023)

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 145 (20), pp. 11440 - 11448 (2023)

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 62 (22), e202301919 (2023)

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 44 (3), pp. 229 - 239 (2023)

Bursch, M.; Mewes, J.-M.; Hansen, A.; Grimme, S.: Best-Practice DFT Protocols for Basic Molecular Computational Chemistry. Angewandte Chemie International Edition 61 (42), e202205735 (2022)

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 126 (23), pp. 3826 - 3838 (2022)

Bursch, M.; Neugebauer, H.; Ehlert, S.; Grimme, S.: Dispersion corrected r²SCAN based global hybrid functionals: r²SCANh, r²SCAN0, and r²SCAN50. The Journal of Chemical Physics 156 (13), 134105 (2022)