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Kai Leonhard
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Cellulose and hemicellulose valorisation: an integrated challenge of catalysis and reaction engineering
I Delidovich, K Leonhard, R Palkovits
Energy & Environmental Science 7 (9), 2803-2830, 2014
3132014
Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations
M Döntgen, MD Przybylski-Freund, LC Kröger, WA Kopp, AE Ismail, ...
Journal of chemical theory and computation 11 (6), 2517-2524, 2015
1992015
Cononsolvency of poly-N-isopropyl acrylamide (PNIPAM): Microgels versus linear chains and macrogels
C Scherzinger, A Schwarz, A Bardow, K Leonhard, W Richtering
Current opinion in colloid & interface science 19 (2), 84-94, 2014
1572014
Role of peroxy chemistry in the high-pressure ignition of n-butanol–Experiments and detailed kinetic modelling
S Vranckx, KA Heufer, C Lee, H Olivier, L Schill, WA Kopp, K Leonhard, ...
combustion and flame 158 (8), 1444-1455, 2011
1502011
Modelling cellulose solubilities in ionic liquids using COSMO-RS
J Kahlen, K Masuch, K Leonhard
Green Chemistry 12 (12), 2172-2181, 2010
1422010
Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism
S Jacobs, M Döntgen, ABS Alquaity, WA Kopp, LC Kröger, U Burke, ...
Combustion and Flame 205, 522-533, 2019
992019
Systematic identification of solvents optimal for the extraction of 5-hydroxymethylfurfural from aqueous reactive solutions
LC Blumenthal, CM Jens, J Ulbrich, F Schwering, V Langrehr, T Turek, ...
ACS Sustainable Chemistry & Engineering 4 (1), 228-235, 2016
872016
Screening of new solvents for artemisinin extraction process using ab initio methodology
AA Lapkin, M Peters, L Greiner, S Chemat, K Leonhard, MA Liauw, ...
Green Chemistry 12 (2), 241-251, 2010
832010
To Integrate or Not to Integrate—Techno-Economic and Life Cycle Assessment of CO2 Capture and Conversion to Methyl Formate Using Methanol
CM Jens, L Müller, K Leonhard, A Bardow
ACS Sustainable Chemistry & Engineering 7 (14), 12270-12280, 2019
722019
Prediction of chain propagation rate constants of polymerization reactions in aqueous NIPAM/BIS and VCL/BIS systems
LC Kröger, WA Kopp, K Leonhard
The Journal of Physical Chemistry B 121 (13), 2887-2895, 2017
722017
COSMO-CAMD: A framework for optimization-based computer-aided molecular design using COSMO-RS
J Scheffczyk, L Fleitmann, A Schwarz, M Lampe, A Bardow, K Leonhard
Chemical Engineering Science 159, 84-92, 2017
722017
Round robin study: Molecular simulation of thermodynamic properties from models with internal degrees of freedom
M Schappals, A Mecklenfeld, L Kröger, V Botan, A Köster, S Stephan, ...
Journal of chemical theory and computation 13 (9), 4270-4280, 2017
702017
Monte Carlo simulations of neon and argon using ab initio potentials
K Leonhard, UK Deiters
Molecular Physics 98 (20), 1603-1616, 2000
702000
Correlation of the solubility of low-volatile organic compounds in near-and supercritical fluids. Part I: applications to adamantane and β-carotene
T Kraska, KO Leonhard, D Tuma, GM Schneider
The Journal of supercritical fluids 23 (3), 209-224, 2002
662002
Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions
WA Kopp, LC Kröger, M Döntgen, S Jacobs, U Burke, HJ Curran, ...
Combustion and Flame 189, 433-442, 2018
632018
Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects
C Gertig, K Leonhard, A Bardow
Current Opinion in Chemical Engineering 27, 89-97, 2020
622020
Cononsolvency of mono-and di-alkyl N-substituted poly (acrylamide) s and poly (vinyl caprolactam)
C Scherzinger, A Balaceanu, CH Hofmann, A Schwarz, K Leonhard, ...
Polymer 62, 50-59, 2015
622015
Synthesis and structure of deuterated ultra-low cross-linked poly (N-isopropylacrylamide) microgels
M Brugnoni, AC Nickel, LC Kröger, A Scotti, A Pich, K Leonhard, ...
Polymer Chemistry 10 (19), 2397-2405, 2019
562019
A comprehensive experimental and kinetic modeling study of butanone
U Burke, J Beeckmann, WA Kopp, Y Uygun, H Olivier, K Leonhard, ...
Combustion and Flame 168, 296-309, 2016
562016
Synthesis of Poly(N-vinylcaprolactam)-Based Microgels by Precipitation Polymerization: Process Modeling and Experimental Validation
FAL Janssen, M Kather, LC Kröger, A Mhamdi, K Leonhard, A Pich, ...
Industrial & Engineering Chemistry Research 56 (49), 14545-14556, 2017
552017
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