Holger Kruse

3 ta ish

Czech Academy of Sciences, Institute of Biophysics

1. 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

   Maqola20128 iqtibos

   ABIABI:AkademIndex/2026.other.290913

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

   Daniel G. A. Smith, Lori A. Burns, Andrew C. Simmonett +32

   Maqola20206 iqtibos

   ABIABI:AkademIndex/2026.other.300928

3. 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 +1

   Maqola20194 iqtibos

   ABIABI:AkademIndex/2026.other.294455