Holger Kruse

Exploring Nature and Predicting Strength of Hydrogen Bonds: A Correlation Analysis Between Atoms‐in‐Molecules Descriptors, Binding Energies, and Energy Components of Symmetry‐Adapted Perturbation Theory

Saeedreza Emamian, Tian Lu, Holger Kruse et al. · Journal of Computational Chemistry · 2019 · 1.4K citations

P <scp>SI4</scp> 1.4: Open-source software for high-throughput quantum chemistry

Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett et al. · The Journal of Chemical Physics · 2020 · 923 citations · Full text

A geometrical correction for the inter- and intra-molecular basis set superposition error in Hartree-Fock and density functional theory calculations for large systems

Holger Kruse, Stefan Grimme · The Journal of Chemical Physics · 2012 · 826 citations

Engineering, Many-body Quantum Physic, Molecular Biology +21

Why the Standard B3LYP/6-31G* Model Chemistry Should Not Be Used in DFT Calculations of Molecular Thermochemistry: Understanding and Correcting the Problem

Holger Kruse, Lars Goerigk, Stefan Grimme · The Journal of Organic Chemistry · 2012 · 558 citations

Thermodynamic Modelling, Engineering, Physics +14

The Mechanism of Dihydrogen Activation by Frustrated Lewis Pairs Revisited

Stefan Grimme, Holger Kruse, Lars Goerigk et al. · Angewandte Chemie International Edition · 2010 · 424 citations