Christoph Bannwarth
- A generally applicable atomic-charge dependent London dispersion correction
2019/04/19 by Eike Caldeweyher, Sebastian Ehlert, Andreas Hansen +4 · 75 citations
Chemistry · Physics and Astronomy · #Inorganic Fluorides and Related Compounds #Advanced Chemical Physics Studies #Crystallography and molecular interactions
- Extended <scp>tight‐binding</scp> quantum chemistry methods
2020/08/09 by Christoph Bannwarth, Eike Caldeweyher, Sebastian Ehlert +5 · 34 citations
Chemistry · Physics and Astronomy · #Advanced Chemical Physics Studies #Chemical Thermodynamics and Molecular Structure #Crystallography and molecular interactions
- CREST—A program for the exploration of low-energy molecular chemical space
2024/03/21 by Philipp Pracht, Stefan Grimme, Christoph Bannwarth +11 · 44 citations
Chemical Engineering · Chemistry · Materials Science · #Catalysis and Oxidation Reactions #Machine Learning in Materials Science #Various Chemistry Research Topics
- Fast Screening of Minimum Energy Crossing Points with Semiempirical Tight-Binding Methods
2022/09/19 by Philipp Pracht, Christoph Bannwarth · 1 voice · 2 citations
Materials Science · Physics and Astronomy · Chemistry · #Photochromic and Fluorescence Chemistry #Spectroscopy and Quantum Chemical Studies #Photochemistry and Electron Transfer Studies
- MolBar: a molecular identifier for inorganic and organic molecules with full support of stereoisomerism
2024/01/01 by Nils van Staalduinen, Christoph Bannwarth · 1 voice · 2 citations
Chemistry · Materials Science · #Analytical Chemistry and Chromatography #Mass Spectrometry Techniques and Applications #Machine Learning in Materials Science
- Photoswitchable Quadruple Hydrogen-Bonding Motif
2023/11/30 by Bohan Tang, Mike Pauls, Christoph Bannwarth +1 · 1 voice · 1 citation
Chemistry · Materials Science · #Photochromic and Fluorescence Chemistry #Polydiacetylene-based materials and applications #Supramolecular Self-Assembly in Materials
- An Automated Intermolecular Reaction Discovery Approach Relying on Heuristic Atom-Partitioned Frontier Orbital Features
2025/08/19 by Ying Chen, Christoph Bannwarth · 1 voice · 1 citation
Chemical Engineering · Computer Science · Materials Science · #Catalysis and Oxidation Reactions #Computational Drug Discovery Methods #Machine Learning in Materials Science