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K

Kai Leonhard

RWTH Aachen University

34H-index
267Paper Count
4.1KCitation Count
Published Papers 65
Publication Date
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Automatic Differentiation for Enhanced Potential Energy Surface Navigation: Improved Minimum and Transition State Search in Molecular Dynamics
errJournal of Chemical Theory and Computation
IF5.5
err2026-04-06
err0
PREAI
errIndu Sekhar Roy; Krep Lukas; Enia Léon Mudimu; Markus Towara; Kai Leonhard
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Assessing accelerated reaction network exploration with ChemTraYzer-TAD and PESmapping
errComputational and Theoretical Chemistry
IF2.8
err2025-09-19
err0
PREAI
errF. Schmalz; E.L. Mudimu; I. Chair; W.A. Kopp; K. Leonhard
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Solutions of Carboxymethylcellulose with Organic Counterions (I): The Influence of Counterion Properties on the Polymer Structure and Solubility
errMacromolecules
IF5.2
err2025-06-27
err0
PREAI
errCan Hou; Walter Richtering; Takaichi Watanabe; Kai Leonhard; Maxim Papusha; Carlos G. Lopez
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Fine-Tuning a Genetic Algorithm for CAMD: A Screening-Guided Warm Start
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2025-02-18
err0
PREAI
errWang, Yifan; Fleitmann, Lorenz; Rasspe-Lange, Lukas; von der Assen, Niklas; Bardow, Andre; Leonhard, Kai
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Conceptual design of furfural extraction, oxidative upgrading and product recovery: COSMO-RS-based process-level solvent screening
errCOMPUTERS & CHEMICAL ENGINEERING
IF3.9
err2024-12-01
err1
errOAAI
errTuppurainen, Ville; Fleitmann, Lorenz; Kangas, Jani; Leonhard, Kai; Tanskanen, Juha
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Efficient Generation of Torsional Energy Profiles by Multifidelity Gaussian Processes for Hindered Rotor Corrections
errJOURNAL OF CHEMICAL THEORY AND COMPUTATION
IF5.5
err2024-08-20
err0
PREAI
errFleck, Maximilian; Kopp, Wassja A.; Viswanathan, Narasimhan; Hansen, Niels; Gross, Joachim; Leonhard, Kai
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ML-SAFT: A machine learning framework for PCP-SAFT parameter prediction
errCHEMICAL ENGINEERING JOURNAL
IF13.2
err2024-07-01
err2
errOAAI
errFelton, Kobi C.; Rasspe-Lange, Lukas; Rittig, Jan G.; Leonhard, Kai; Mitsos, Alexander; Meyer-Kirschner, Julian; Knoesche, Carsten; Lapkin, Alexei A.
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Dynamic Modeling for Synthesis of Tailored Microgels with Charged Domains
errINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
IF3.9
err2024-04-17
err0
PREAI
errKaven, Luise F.; Keil, Jan; Wolter, Nadja; Nevolianis, Thomas; Pich, Andrij; Leonhard, Kai; Mhamdi, Adel; Mitsos, Alexander
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Methyl ketones: a comprehensive study of a novel biofuel
errSUSTAINABLE ENERGY & FUELS
IF4.1
err2024-01-01
err4
errOAAI
errGruetering, Carolin; Honecker, Christian; Hofmeister, Marius; Neumann, Marcel; Rasspe-Lange, Lukas; Du, Miaomiao; Lehrheuer, Bastian; von Campenhausen, Maximilian; Schuster, Franziska; Surger, Maximilian; Ebert, Birgitta E.; Jupke, Andreas; Tiso, Till; Leonhard, Kai; Schmitz, Katharina; Pischinger, Stefan; Blank, Lars M.
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Thermal decomposition of 1-ethyl-3-methylimidazolium acetate
errJOURNAL OF MOLECULAR LIQUIDS
IF5.2
err2023-11-01
err1
PREAI
errZaitsau, Dzmitry H.; Papusha, Maxim; Kopp, Wassja A.; Leonhard, Kai
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Physical pooling functions in graph neural networks for molecular property prediction
errCOMPUTERS & CHEMICAL ENGINEERING
IF3.9
err2023-04-01
err19
errOAAI
errSchweidtmann, Artur M.; Rittig, Jan G.; Weber, Jana M.; Grohe, Martin; Dahmen, Manuel; Leonhard, Kai; Mitsos, Alexander
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Kinetic Modeling of a Poly(N-vinylcaprolactam-co-glycidyl methacrylate) Microgel Synthesis: A Hybrid In Silico and Experimental Approach
errINDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH
IF3.9
err2023-01-05
err7
PREAI
errNevolianis, Thomas; Wolter, Nadja; Kaven, Luise F.; Krep, Lukas; Huang, Can; Mhamdi, Adel; Mitsos, Alexander; Pich, Andrij; Leonhard, Kai
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Effect of methyl substituents, ring size, and oxygen on bond dissociation energies and ring-opening kinetics of five- and six-memb ere d cyclic acetals
errCOMBUSTION AND FLAME
IF6.2
err2022-08-01
err10
PREAI
errHuang, Can; Zhao, Yuqing; Roy, Indu Sekhar; Cai, Liming; Pitsch, Heinz; Leonhard, Kai
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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)
errJOURNAL OF COMPUTATIONAL CHEMISTRY
IF4.8
err2022-05-31
err2
errOAAI
errRasspe-Lange, Lukas; Hoffmann, Alexander; Gertig, Christoph; Heck, Joshua; Leonhard, Kai; Herres-Pawlis, Sonja
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Efficient Reaction Space Exploration with ChemTraYzer-TAD
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2022-02-10
err19
PREAI
errKrep, Lukas; Roy, Indu Sekhar; Kopp, Wassja; Schmalz, Felix; Huang, Can; Leonhard, Kai
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Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration
errJOURNAL OF CHEMICAL INFORMATION AND MODELING
IF5.3
err2021-12-07
err1
errOAAI
errRath, Gabriel; Kopp, Wassja A.; Leonhard, Kai
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COSMO-susCAMPD: Sustainable solvents from combining computer-aided molecular and process design with predictive life cycle assessment
errCHEMICAL ENGINEERING SCIENCE
IF4.3
err2021-12-01
err18
errOAAI
errFleitmann, Lorenz; Kleinekorte, Johanna; Leonhard, Kai; Bardow, Andre
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CAT-COSMO-CAMPD: Integrated in silico design of catalysts and processes based on quantum chemistry
errCOMPUTERS & CHEMICAL ENGINEERING
IF3.9
err2021-10-01
err8
errOAAI
errGertig, Christoph; Fleitmann, Lorenz; Hemprich, Carl; Hense, Janik; Bardow, Andre; Leonhard, Kai
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Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions (vol 189, pg 433, 2018)
errCOMBUSTION AND FLAME
IF6.2
err2020-08-01
err0
PREAI
errKopp, Wassja A.; Kroeger, Leif C.; Doentgen, Malte; Jacobs, Sascha; Burke, Ultan; Curran, Henry J.; Heufer, Karl Alexander; Leonhard, Kai
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Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects
errCURRENT OPINION IN CHEMICAL ENGINEERING
IF6.8
err2020-03-01
err49
errOAAI
errGertig, Christoph; Leonhard, Kai; Bardow, Andre
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Research Directions

No research directions
Co-authors
Cooperation Journals
F
Frank Neese
H-index: 141 · Papers: 977
S
Stefan Grimme
H-index: 136 · Papers: 1.5K
H
Henry J. Curran
H-index: 95 · Papers: 383
J
John M. Prausnitz
H-index: 94 · Papers: 715
W
Walter Leitner
H-index: 87 · Papers: 925
View more