Kai Leonhard

22PUBLICATIONS
69CO-AUTHORS
Theoretical quantum chemistryComputational chemistryStatistical mechanics in chemistryPhysical properties of materialsChemical engineering design
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Publications (22)

|Jun 05, 2026
Improved ab initio molecular dynamics-based vibrational spectroscopy for indirect hard modeling for bulk-phase vibrational spectroscopy using vibrational scaling and sampling diagnostics.

|Apr 06, 2026
Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics.

Indu Sekhar Roy, Krep Lukas, Enia Léon Mudimu

|Mar 27, 2026
StereoMolGraph: Stereochemistry-Aware Molecular and Reaction Graphs.

Maxim Papusha, Kai Leonhard

|Mar 02, 2026
Solutions of Carboxymethylcellulose with Organic Counterions (I): The Influence of Counterion Properties on the Polymer Structure and Solubility.

Can Hou, Walter Richtering, Takaichi Watanabe

|Aug 14, 2025
Solvation Free Energies of Anions: From Curated Reference Data to Predictive Models.

Thomas Nevolianis, Jonathan W Zheng, Simon Müller

|Feb 18, 2025
Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start.

Yifan Wang, Lorenz Fleitmann, Lukas Raßpe-Lange

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Frequent Collaborators

9 joint publications

Wassja Kopp

5 joint publications

Thomas Nevolianis

4 joint publications

Felix Schmalz

3 joint publications

Malte Döntgen