Publications by authors named "Markus Bursch"

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Modified Opposite-Spin-Scaled Double-Hybrid Functionals.
Golokesh Santra, Markus Bursch, Lukas Wittmann

J Phys Chem A· August 2025

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Correction: The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations.
Thomas Gasevic, Markus Bursch, Qianli Ma, Stefan Grimme, Hans-Joachim Werner

Phys Chem Chem Phys· April 2025

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Fast and Robust Modeling of Lanthanide and Actinide Complexes, Biomolecules, and Molecular Crystals with the Extended GFN-FF Model.
Thomas Rose, Markus Bursch, Jan-Michael Mewes, Stefan Grimme

Inorg Chem· October 2024

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Extension of the D3 and D4 London dispersion corrections to the full actinides series.
Lukas Wittmann, Igor Gordiy, Marvin Friede, Benjamin Helmich-Paris, Stefan Grimme, Markus Bursch

Phys Chem Chem Phys· August 2024

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The p-block challenge: assessing quantum chemistry methods for inorganic heterocycle dimerizations.
Thomas Gasevic, Markus Bursch, Qianli Ma, Stefan Grimme, Hans-Joachim Werner

Phys Chem Chem Phys· May 2024

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Improving Quantum Chemical Solvation Models by Dynamic Radii Adjustment for Continuum Solvation (DRACO).
Christoph Plett, Marcel Stahn, Markus Bursch, Jan-Michael Mewes, Stefan Grimme

J Phys Chem Lett· March 2024

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Benchmark Study on the Calculation of Pb NMR Chemical Shifts.
Thomas Gasevic, Julius B Kleine Büning, Stefan Grimme, Markus Bursch

Inorg Chem· March 2024

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Confined Lewis Pairs: Investigation of the X →Si Interaction in Halogen-Encapsulating Silafulleranes.
Thomas Gasevic, Marcel Bamberg, Julius Wicke, Michael Bolte, Alexander Virovets, Markus Bursch

Angew Chem Int Ed Engl· February 2024

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Machine learning-based correction for spin-orbit coupling effects in NMR chemical shift calculations.
Julius B Kleine Büning, Stefan Grimme, Markus Bursch

Phys Chem Chem Phys· February 2024

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Hybrid DFT Geometries and Properties for 17k Lanthanoid Complexes─The LnQM Data Set.
Christian Hölzer, Igor Gordiy, Stefan Grimme, Markus Bursch

J Chem Inf Model· February 2024

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Influence of Steric and Dispersion Interactions on the Thermochemistry of Crowded (Fluoro)alkyl Compounds.
Markus Bursch, Stefan Grimme, Andreas Hansen

Acc Chem Res· January 2024

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Modular Bicyclophane-Based Molecular Platforms.
Daniel Kalle, Joshua Bahr, Tristan Johannes Keller, Julius B Kleine Büning, Stefan Grimme, Markus Bursch

Chemistry· December 2023

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Dispersion-corrected r2SCAN based double-hybrid functionals.
Lukas Wittmann, Hagen Neugebauer, Stefan Grimme, Markus Bursch

J Chem Phys· December 2023

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Assessment of DLPNO-MP2 Approximations in Double-Hybrid DFT.
Hagen Neugebauer, Peter Pinski, Stefan Grimme, Frank Neese, Markus Bursch

J Chem Theory Comput· November 2023

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ONIOM meets : efficient, accurate, and robust multi-layer simulations across the periodic table.
Christoph Plett, Abylay Katbashev, Sebastian Ehlert, Stefan Grimme, Markus Bursch

Phys Chem Chem Phys· July 2023

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Brominated [20]silafulleranes: pushing the limits of steric loading.
Marcel Bamberg, Thomas Gasevic, Michael Bolte, Alexander Virovets, Hans-Wolfram Lerner, Markus Bursch

Chem Commun (Camb)· June 2023

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London Dispersion Effects in a Distannene/Tristannane Equilibrium: Energies of their Interconversion and the Suppression of the Monomeric Stannylene Intermediate.
Wenxing Zou, Markus Bursch, Kristian L Mears, Cary R Stennett, Ping Yu

Angew Chem Int Ed Engl· May 2023

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Regioselective Derivatization of Silylated [20]Silafulleranes.
Marcel Bamberg, Thomas Gasevic, Michael Bolte, Alexander Virovets, Hans-Wolfram Lerner, Markus Bursch

J Am Chem Soc· May 2023

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Computational study of ground-state properties of μ -bridged group 14 porphyrinic sandwich complexes.
Julia Kohn, Markus Bursch, Andreas Hansen, Stefan Grimme

J Comput Chem· January 2023

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Best-Practice DFT Protocols for Basic Molecular Computational Chemistry.
Markus Bursch, Jan-Michael Mewes, Andreas Hansen, Stefan Grimme

Angew Chem Int Ed Engl· October 2022

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Optimization of the rSCAN-3c Composite Electronic-Structure Method for Use with Slater-Type Orbital Basis Sets.
Thomas Gasevic, Julius B Stückrath, Stefan Grimme, Markus Bursch

J Phys Chem A· June 2022

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Dispersion corrected rSCAN based global hybrid functionals: rSCANh, rSCAN0, and rSCAN50.
Markus Bursch, Hagen Neugebauer, Sebastian Ehlert, Stefan Grimme

J Chem Phys· April 2022

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Benchmark Study on the Calculation of Sn NMR Chemical Shifts.
Julius B Stückrath, Thomas Gasevic, Markus Bursch, Stefan Grimme

Inorg Chem· March 2022

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Quickstart guide to model structures and interactions of artificial molecular muscles with efficient computational methods.
Julia Kohn, Sebastian Spicher, Markus Bursch, Stefan Grimme

Chem Commun (Camb)· December 2021

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Designing a Solution-Stable Distannene: The Decisive Role of London Dispersion Effects in the Structure and Properties of {Sn(CH-2,4,6-Cy)} (Cy = Cyclohexyl).
Cary R Stennett, Markus Bursch, James C Fettinger, Stefan Grimme, Philip P Power

J Am Chem Soc· December 2021

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