Markus Bursch

Independent gradient model based on Hirshfeld partition: A new method for visual study of interactions in chemical systems

Expansive discovery of chemically diverse structured macrocyclic oligoamides

3d Transition Metals for C–H Activation

Unraveling Atomic Contributions to the London Dispersion Energy: Insights into Molecular Recognition and Reactivity

UiO-66 metal organic frameworks with high contents of flexible adipic acid co-linkers

The ORCA quantum chemistry program package

Finding chemical concepts in the Hilbert space: Coupled cluster analyses of noncovalent interactions

r2SCAN-3c: A “Swiss army knife” composite electronic-structure method

Fluorine and Fluorinated Motifs in the Design and Application of Bioisosteres for Drug Design

Strong and Confined Acids Catalyze Asymmetric Intramolecular Hydroarylations of Unactivated Olefins with Indoles

London dispersion effects in the coordination and activation of alkanes in σ-complexes: a local energy decomposition study

Unveiling the Delicate Balance of Steric and Dispersion Interactions in Organocatalysis Using High-Level Computational Methods

Pyrolytic Depolymerization of Polyolefins Catalysed by Zirconium‐based UiO‐66 Metal–Organic Frameworks

Enantioselective Cobalt(III)‐Catalyzed C−H Activation Enabled by Chiral Carboxylic Acid Cooperation

Asymmetric Iron‐Catalyzed C−H Alkylation Enabled by Remote Ligand meta‐Substitution

Fully Automated Quantum‐Chemistry‐Based Computation of Spin–Spin‐Coupled Nuclear Magnetic Resonance Spectra

Synthesis of Monofluoroalkenes: A Leap Forward

A generally applicable atomic-charge dependent London dispersion correction

Asymmetric Iron‐Catalyzed C−H Alkylation Enabled by Remote Ligand meta‐Substitution

A comprehensive electron wavefunction analysis toolbox for chemists, Multiwfn

Extended tight‐binding quantum chemistry methods

Stapled β-Hairpins Featuring 4-Mercaptoproline

GFN2-xTB—An Accurate and Broadly Parametrized Self-Consistent Tight-Binding Quantum Chemical Method with Multipole Electrostatics and Density-Dependent Dispersion Contributions

Software update: The ORCA program system—Version 5.0

Simple, Efficient, and Universal Energy Decomposition Analysis Method Based on Dispersion-Corrected Density Functional Theory

Exploration of Chemical Compound, Conformer, and Reaction Space with Meta-Dynamics Simulations Based on Tight-Binding Quantum Chemical Calculations

ONIOM meets xtb: efficient, accurate, and robust multi-layer simulations across the periodic table

Isolation and Computational Studies of a Series of Terphenyl Substituted Diplumbynes with Ligand Dependent Lead–Lead Multiple-Bonding Character

Full Selectivity Control in Cobalt(III)‐Catalyzed C−H Alkylations by Switching of the C−H Activation Mechanism

Structure Optimisation of Large Transition‐Metal Complexes with Extended Tight‐Binding Methods

Understanding and Quantifying London Dispersion Effects in Organometallic Complexes

Mild Cobalt(III)‐Catalyzed Allylative C−F/C−H Functionalizations at Room Temperature

C–F/C–H Functionalization by Manganese(I) Catalysis: Expedient (Per)Fluoro-Allylations and Alkenylations

Reversible formylborane/SO₂coupling at a frustrated Lewis pair framework

Semiautomated Transition State Localization for Organometallic Complexes with Semiempirical Quantum Chemical Methods

Full Selectivity Control in Cobalt(III)‐Catalyzed C−H Alkylations by Switching of the C−H Activation Mechanism

Theoretical study on conformational energies of transition metal complexes

Fast and Reasonable Geometry Optimization of Lanthanoid Complexes with an Extended Tight Binding Quantum Chemical Method

Assessing Density Functional Theory for Chemically Relevant Open-Shell Transition Metal Reactions