Kai Leonhard - researchr alias

researchr

You are not signed in
Sign in
Sign up

Viewing Publication 1 - 7 from 7

2023

Geometrical benchmarking and analysis of redox potentials of copper(I/II) guanidine-quinoline complexes: Comparison of semi-empirical tight-binding and DFT methods and the challenge of describing the entatic state (part III)Lukas Raßpe-Lange, Alexander Hoffmann, Christoph Udo Gertig, Joshua Heck, Kai Leonhard, Sonja Herres-Pawlis. jcc, 44(3):319-328, January 2023. [doi]

Physical pooling functions in graph neural networks for molecular property predictionArtur M. Schweidtmann, Jan G. Rittig, Jana M. Weber, Martin Grohe, Manuel Dahmen, Kai Leonhard, Alexander Mitsos. cce, 172:108202, April 2023. [doi]

2022

Efficient Reaction Space Exploration with ChemTraYzer-TADLukas Krep, Indu Sekhar Roy, Wassja A. Kopp, Felix Schmalz, Can Huang, Kai Leonhard. jcisd, 62(4):890-902, 2022. [doi]

2021

CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistryChristoph Udo Gertig, Lorenz Fleitmann, Carl Hemprich, Janik Hense, André Bardow, Kai Leonhard. cce, 153:107438, 2021. [doi]

Coupled Anharmonic Thermochemistry from Stratified Monte Carlo IntegrationGabriel Rath, Wassja A. Kopp, Kai Leonhard. jcisd, 61(12):5853-5870, 2021. [doi]

2018

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry SimulationsMalte Döntgen, Felix Schmalz, Wassja A. Kopp, Leif C. Kröger, Kai Leonhard. jcisd, 58(7):1343-1355, 2018. [doi]

2012

What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors?Manuel Hechinger, Kai Leonhard, Wolfgang Marquardt. jcisd, 52(8):1984-1993, 2012. [doi]

Sign in or sign up to see more results.

runs on WebDSL