| 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 | 331 | 2014 |
| 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 | 243 | 2015 |
| 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 | 169 | 2014 |
| 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 | 156 | 2011 |
| Modelling cellulose solubilities in ionic liquids using COSMO-RS J Kahlen, K Masuch, K Leonhard Green Chemistry 12 (12), 2172-2181, 2010 | 149 | 2010 |
| 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 | 119 | 2019 |
| 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 | 93 | 2016 |
| 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 | 88 | 2019 |
| 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 | 85 | 2010 |
| 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 | 81 | 2017 |
| 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 | 80 | 2017 |
| 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 | 75 | 2017 |
| 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 | 73 | 2020 |
| Monte Carlo simulations of neon and argon using ab initio potentials K Leonhard, UK Deiters Molecular Physics 98 (20), 1603-1616, 2000 | 71 | 2000 |
| 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 | 69 | 2018 |
| 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 | 67 | 2002 |
| 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 | 63 | 2016 |
| 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 | 63 | 2015 |
| 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 | 61 | 2019 |
| Massive, automated solvent screening for minimum energy demand in hybrid extraction–distillation using COSMO-RS J Scheffczyk, C Redepenning, CM Jens, B Winter, K Leonhard, ... Chemical Engineering Research and Design 115, 433-442, 2016 | 59 | 2016 |
