Person
Prof. Dr. rer. nat.Kai Leonhard
Lehrstuhl für Technische Thermodynamik und Institut für Thermodynamik
Gruppenleitung Modellierung und Design molekularer Systeme
Adresse
Gebäude: 1300
Raum: 215
Schinkelstraße 8
52062 Aachen
Publikationen
| Quelle | Autor(en) |
|---|---|
| [Fachzeitschriftenartikel] The first HyDRA challenge for computational vibrational spectroscopy Physical chemistry, chemical physics, 25 (33), 22089-22102, 2023 [DOI: 10.1039/D3CP01216F] | Fischer, Taija L. Bödecker, Margarethe Schweer, Sophie M. Dupont, Jennifer Lepère, Valéria et al. |
| [Fachzeitschriftenartikel] Pathway exploration in low-temperature oxidation of a new-generation bio-hybrid fuel 1,3-dioxane Proceedings of the Combustion Institute, 39 (1), 385-393, 2023 [DOI: 10.1016/j.proci.2022.09.057] | Huang, Can Zhao, Yuqing Roy, Indu Sekhar Chen, Bingjie Hansen, Nils et al. |
| [Beitrag zu einem Tagungsband] A Computer-Aided Molecular Design Approach for Safe and Sustainable Refrigerants and Fire Extinguishing Agents 11th European Combustion Meeting Rouen 2023-04-26 - 2023-04-28, 2023 | Raßpe-Lange, Lukas Latz, Filip Solbach, Florian Hemprich, Carl Roskosch, Dennis et al. |
| [Poster] A Computer-Aided Molecular Design Approach for Safe and Sustainable Refrigerants and Fire Extinguishing Agents 11th European Combustion Meeting Rouen 2023-04-26 - 2023-04-28, 2023 | Raßpe-Lange, Lukas Latz, Filip Solbach, Florian Hemprich, Carl Roskosch, Dennis et al. |
| [Poster] COSMO-CAMPED - Solvent design for an extraction distillation considering molecular, process, equipment and economic optimization International Conference on Properties and Phase Equilibria for Product and Process Design Tarragona 2023-05-21 - 2023-05-25, 2023 | Raßpe-Lange, Lukas Polte, Lukas Latz, Filip Jupke, Andreas Leonhard, Kai |
| [Preprint] The first HyDRA challenge for computational vibrational spectroscopy, 2023 [DOI: 10.26434/chemrxiv-2023-wd261-v2] | Fischer, Taija L. Bödecker, Margarethe Schweer, Sophie M. Dupont, Jennifer Lepère, Valéria et al. |
| [Dataset] Data belonging to the publication "DISSOLVE: Database of ionic solutes’ solvation free energies", 2023 [DOI: 10.22000/883] | Nevolianis, Thomas Baumann, Matthias Viswanathan, Narasimhan Kopp, Wassja Alexander Leonhard, Kai |
| [Dataset] Data belonging to the publication "Understanding the Monomer Deuteration Effect on the Transition Temperature of poly(N-isopropylacrylamide) Microgels in H2O", 2023 [DOI: 10.22000/857] | Nevolianis, Thomas Scotti, Andrea Petrunin, Alexander V. Richtering, Walter Leonhard, Kai |
| [Konferenzbeitrag] A hybrid in-silico and experimental kinetics study of glycidyl methacrylate-functionalized N-vinylcaprolactam microgel synthesis APS March Meeting 2023, 2023 | Nevolianis, Thomas Wolter, Nadja Kaven, Luise Friederike Krep, Lukas Huang, Can et al. |
| [Fachzeitschriftenartikel] Improved modeling of anharmonicity for furan microsolvation Physical chemistry, chemical physics : PCCP, 25 (16), 11316-11323, 2023 [DOI: 10.1039/D2CP03907A] | Kopp, Wassja Alexander (Corresponding author) Mödden, Matthias L. (Corresponding author) Viswanathan, Narasimhan Rath, Gabriel (Corresponding author) Leonhard, Kai |
| [Fachzeitschriftenartikel] Influence of oxygen atoms and ring strain on the low-temperature oxidation pathways of 1,3-dioxolane The journal of physical chemistry / A, 127 (13), 2992-2999, 2023 [DOI: 10.1021/acs.jpca.2c07753] | Roy, Indu Sekhar Döntgen, Malte Huang, Can Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Physical pooling functions in graph neural networks for molecular property prediction Computers & chemical engineering, 172, 108202, 2023 [DOI: 10.1016/j.compchemeng.2023.108202] | Schweidtmann, Artur M. Rittig, Jan Gerald Weber, Jana M. Grohe, Martin Dahmen, Manuel et al. |
| [Fachzeitschriftenartikel] Solving the riddle of the high-temperature chemistry of 1,3-dioxolane Proceedings of the Combustion Institute, 39 (1), 705-713, 2022 [DOI: 10.1016/j.proci.2022.07.194] | Wildenberg, Alina (Corresponding author) Döntgen, Malte Roy, Indu Sekhar Huang, Can Lefort, Benoîte et al. |
| [Fachzeitschriftenartikel] DISSOLVE: Database of ionic solutes’ solvation free energies Fluid phase equilibria, 571, 113801, 2023 [DOI: 10.1016/j.fluid.2023.113801] | Nevolianis, Thomas Baumann, Matthias Viswanathan, Narasimhan Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Understanding the monomer deuteration effect on the transition temperature of poly(N-isopropylacrylamide) microgels in H2O Polymer Chemistry, 14 (13), 1447-1455, 2023 [DOI: 10.1039/D2PY01511K] | Nevolianis, Thomas Scotti, Andrea (Corresponding author) Petrunin, Alexander V. Richtering, Walter Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Molecular design of fuels for maximum spark-ignition engine efficiency by combining predictive thermodynamics and machine learning Energy & fuels, 37 (3), 2213-2229, 2023 [DOI: 10.1021/acs.energyfuels.2c03296] | Fleitmann, Lorenz Heinrich Johannes Ackermann, Philipp Schilling, Johannes Kleinekorte, Johanna Rittig, Jan Gerald et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part I : Force Field Development ChemPhysChem, 25 (8), e202200786, 2022 [DOI: 10.1002/cphc.202200786] | Komissarov, Leonid Krep, Lukas Schmalz, Felix Kopp, Wassja A. Leonhard, Kai (Corresponding author) et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] A Reactive Molecular Dynamics Study of Chlorinated Organic Compounds. Part II: A ChemTraYzer Study of Chlorinated Dibenzofuran Formation and Decomposition Processes ChemPhysChem, 24 (7), e202200783, 2022 [DOI: 10.1002/cphc.202200783] | Krep, Lukas Schmalz, Felix Solbach, Florian Komissarov, Leonid Nevolianis, Thomas et al. |
| [Fachzeitschriftenartikel] A comparative study on the combustion chemistry of two bio-hybrid fuels: 1,3-dioxane and 1,3-dioxolane The journal of physical chemistry / A, 127 (1), 286-299, 2022 [DOI: 10.1021/acs.jpca.2c06576] | Hellmuth, Maximilian Alexander Chen, Bingjie (Corresponding author) Bariki, Chaimae Cai, Liming Cameron, Florence et al. |
| [Fachzeitschriftenartikel] Kinetic modeling of a poly(n-vinylcaprolactam-co-glycidyl methacrylate) microgel synthesis: a hybrid in silico and experimental approach Industrial & engineering chemistry research : I & EC research, 62 (2), 893-902, 2023 [DOI: 10.1021/acs.iecr.2c03291] | Nevolianis, Thomas Wolter, Nadja Anna Kaven, Luise Friederike Krep, Lukas Huang, Can et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] COSMO‐CAMPED - Solvent Design for an Extraction Distillation Considering Molecular, Process, Equipment, and Economic Optimization Chemie - Ingenieur - Technik : CIT, 95 (3), 416-426, 2022 [DOI: 10.1002/cite.202200144] | Polte, Lukas Raßpe-Lange, Lukas Latz, Filip Jupke, Andreas Leonhard, Kai (Corresponding author) |
| [Dataset] Experimental data and optimised coordinates to the publication 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), 2022 [DOI: 10.22000/593] | Raßpe-Lange, Lukas Hoffmann, Alexander Gertig, Christoph Udo Heck, Joshua Leonhard, Kai et al. |
| [Preprint] Physical Pooling Functions in Graph Neural Networks for Molecular Property Prediction, 2022 [DOI: 10.48550/ARXIV.2207.13779] | Schweidtmann, Artur M. Rittig, Jan Gerald Weber, Jana M. Grohe, Martin Dahmen, Manuel et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] From Molecules to Heat-Integrated Processes : Computer-Aided Design of Solvents and Processes Using Quantum Chemistry Chemie - Ingenieur - Technik, 95 (33), 368-380, 2022 [DOI: 10.1002/cite.202200098] | Fleitmann, Lorenz Heinrich Johannes Gertig, Christoph Udo Scheffczyk, Jan David Schilling, Johannes Leonhard, Kai et al. |
| [Fachzeitschriftenartikel] Effect of methyl substituents, ring size, and oxygen on bond dissociation energies and ring-opening kinetics of five- and six-membered cyclic acetals Combustion and flame, 242, 112211, 2022 [DOI: 10.1016/j.combustflame.2022.112211] | Huang, Can Zhao, Yuqing Roy, Indu Sekhar Cai, Liming Pitsch, Heinz et al. |
| [Fachzeitschriftenartikel] New insights into the oxidation chemistry of pyrrole, an N-containing biomass tar component Proceedings of the Combustion Institute, 39 (1), 73-84, 2022 [DOI: 10.1016/j.proci.2022.07.019] | Chen, Bingjie (Corresponding author) Liu, Peng Pelucchi, Matteo (Corresponding author) Guidici, Clarissa Maffei, Luna Pratali et al. |
| [Poster] A Computational and Experimental Study of Deuteration Effect on Transition Temperature of PNIPAM Microgels 3rd International Summer School on Functional Microgels and Microgel Systems, 2022 | Nevolianis, Thomas Scotti, Andrea Petrunin, Alexander Richtering, Walter Leonhard, Kai |
| [Poster] Exploring new reaction pathways with molecular simulations for the low-temperature chemistry of 1,3-dioxolane combustion 10. International Conference "Fuel Science - From Production to Propulsion Aachen 2022-05-10 - 2022-05-12, 2022 | Schmalz, Felix Huang, Can Krep, Lukas Kopp, Wassja Alexander Wildenberg, Alina et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] 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) Journal of computational chemistry, 44 (3), 319-328, 2022 [DOI: 10.1002/jcc.26927] | Raßpe-Lange, Lukas Hoffmann, Alexander Gertig, Christoph Udo Heck, Joshua Leonhard, Kai (Corresponding author) et al. |
| [Fachzeitschriftenartikel] Completely Computational Model Setup for Spectroscopic Techniques : The Ab Initio Molecular Dynamics Indirect Hard Modeling Approach The journal of physical chemistry / A, 126 (18), 2845-2853, 2022 [DOI: 10.1021/acs.jpca.2c01061] | Wöhl, Justus Kopp, Wassja Alexander Yevlakhovych, Iryna Bahr, Leo Alexander Koß, Hans-Jürgen et al. |
| [Fachzeitschriftenartikel] Efficient Reaction Space Exploration with ChemTraYzer-TAD Journal of chemical information and modeling, 62 (4), 890-902, 2022 [DOI: 10.1021/acs.jcim.1c01197] | Krep, Lukas Roy, Indu Sekhar Kopp, Wassja Alexander Schmalz, Felix Huang, Can et al. |
| [Dataset] Supplementary Information for Prof Leonhard’s group submission for HyDRA challenge, 2022 [DOI: 10.18154/RWTH-2022-02243] | Viswanathan, Narasimhan Nevolianis, Thomas Rath, Gabriel Kopp, Wassja Alexander Leonhard, Kai |
| [Fachzeitschriftenartikel] Determining structure and action mechanism of LBF14 by molecular simulation Journal of biomolecular structure & dynamics : JBSD, 40 (22), 11977-11988, 2021 [DOI: 10.1080/07391102.2021.1967783] | Solbach, Florian Bernardi, Austen Bansal, Shivani Budamagunta, Madhu S. Krep, Lukas et al. |
| [Poster] Automatic PES mapping from Reaxff simulations with ChemTraYzer International Workshop on Molecular Modeling and Simulation 2021-03-01 - 2021-03-01, 2021 | Huang, Can Schmalz, Felix Kopp, Wassja Alexander Krep, Lukas Kröger, Leif Christian et al. |
| [Konferenzbeitrag] ChemTraYzing Ionic Liquids International Workshop on Molecular Modeling and Simulation 2021-03-01 - 2021-03-01, 2021 | Kopp, Wassja Alexander Schmalz¹, F. Mehlis¹, D. Papusha¹, M. Leonhard, Kai |
| [Konferenzbeitrag] Exploration von Reaktionspfaden mit dem ChemTraYzer Thermodynamik-Kolloquium 2021 online 2021-09-27 - 2021-09-29, 2021 | Huang, Can Schmalz, Felix Kopp, Wassja Alexander Krep, Lukas Leonhard, Kai |
| [Beitrag zu einem Tagungsband] Exploring the Reaction Network of 1, 3-Dioxolane-Hydroperoxide Radical Low-Temperature Oxidation with a Novel Molecular Dynamics Acceleration Technique 10th European Combustion Meeting : April 14-15, 2021, virtual edition : proceedings volume / local organizing committee: Fabrizio Scala [und 20 weitere], 148-152, 2021 | Krep, Lukas Huang, Can Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [Beitrag zu einem Tagungsband] Analysis of recrossing in molecular dynamics simulations from energy fluctuations 10th European Combustion Meeting : April 14-15, 2021, virtual edition : proceedings volume / local organizing committee: Fabrizio Scala [und 20 weitere], 92-96, 2021 | Kopp, Wassja Alexander Schmalz, Felix Krep, Lukas Dietze, Patrick Leonhard, Kai (Corresponding author) |
| [Beitrag zu einem Tagungsband] Reaction Kinetics for low-temperature oxidation of 1,3-dioxolane 10th European Combustion Meeting : April 14-15, 2021, virtual edition : proceedings volume / local organizing committee: Fabrizio Scala [und 20 weitere], 210-213, 2021 | Roy, Indu Sekhar Huang, Can Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Coupled Anharmonic Thermochemistry from Stratified Monte Carlo Integration Journal of chemical information and modeling, 61 (12), 5853-5870, 2021 [DOI: 10.1021/acs.jcim.1c00668] | Rath, Gabriel (Corresponding author) Kopp, Wassja Alexander Leonhard, Kai |
| [Fachzeitschriftenartikel] A Comprehensive Experimental and Kinetic Modeling Study of the Combustion Chemistry of Diethoxymethane Energy & fuels, 35 (19), 16086-16100, 2021 [DOI: 10.1021/acs.energyfuels.1c01988] | Jacobs, Sascha Döntgen, Malte Alquaity, Awad B. S. Hesse, Raik Kruse, Stephan et al. |
| [Poster] Fuel design by combined machine learning and predictive thermodynamics 9. Internationale Konferenz - Fuel Science- From Production to Propulsion Aachen digital 2021-06-22 - 2021-06-24, 2021 | Fleitmann, Lorenz Heinrich Johannes Ackermann, Philipp Rittig, Jan Gerald Schweidtmann, Artur M. König, Andrea et al. |
| [Poster] Fuel design by combined machine learning and predictive thermodynamics Fuel Science - From Production to Propulsion Aachen digital 2021-06-22 - 2021-06-24, 2021 | Fleitmann, Lorenz Heinrich Johannes Ackermann, Philipp Rittig, Jan Gerald Schweidtmann, Artur M. König, Andrea et al. |
| [Poster] Expanding the scope of computer-aided molecular and process design 9. International Conference Fuel Science - From Production to Propulsion online 2021-06-22 - 2021-06-24, 2021 | Hermann, Julian Raßpe-Lange, Lukas Kaminski, Sebastian Leonhard, Kai |
| [Fachzeitschriftenartikel] CAT-COSMO-CAMPD : Integrated in silico design of catalysts and processes based on quantum chemistry Computers & chemical engineering : CACE, 153, 107438, 2021 [DOI: 10.1016/j.compchemeng.2021.107438] | Gertig, Christoph Udo Fleitmann, Lorenz Heinrich Johannes Hemprich, Carl Hense, Janik Bardow, André (Corresponding author) et al. |
| [Poster] Systematic testing of highly reduced mechanisms for high-temperature ignition 38. International Symposium on Combustion online 2021-01-24 - 2021-01-29, 2021 | Kopp, Wassja Alexander Niessen, Oliver Minwegen, Heiko Julian Beeckmann, Joachim Pitsch, Heinz et al. |
| [Poster] Anharmonicity in Hydrogen Abstraction by HO2 10. European Combustion Meeting online 2021-04-14 - 2021-04-15, 2021 | Niessen, Oliver Kopp, Wassja Alexander Minwegen, Heiko Julian Beeckmann, Joachim Leonhard, Kai |
| [Konferenzbeitrag] New insights in the combustion behavior of 1,3-Dioxolane 9. International Conference "Fuel Science - From Production to Propulsion" online 2021-06-22 - 2021-06-24, 2021 | Heufer, Karl Alexander Wildenberg, Alina Döntgen, Malte Roy, Indu Sekhar Hellmuth, Maximilian Alexander et al. |
| [Fachzeitschriftenartikel] Experimental and theoretical investigation of the combustion characteristics of di-tert-butyl peroxide Proceedings of the Combustion Institute, 38 (1), 469-477, 2020 [DOI: 10.1016/j.proci.2020.06.292] | Preußker, Matthias (Corresponding author) Döntgen, Malte Firaha, D. Leonhard, Kai Heufer, Karl Alexander |
| [Fachzeitschriftenartikel] COSMO-susCAMPD : Sustainable Solvents from Combining Computer-Aided Molecular and Process Design with Predictive Life Cycle Assessment Chemical engineering science, 116863, 2021 [DOI: 10.1016/j.ces.2021.116863] | Fleitmann, Lorenz Heinrich Johannes (Corresponding author) Kleinekorte, Johanna Leonhard, Kai Bardow, André |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Predictive Life Cycle Assessment with Limited Training Data : Artificial Neural Networks Vs. Gaussian Process Regression 2020 Virtual AIChE Annual Meeting proceedings, 2021 | Kleinekorte, Johanna Beckert, Verena Fleitmann, Lorenz Heinrich Johannes Kröger, Leif Christian Leonhard, Kai et al. |
| [Poster] Reaction Kinetics for low-temperature oxidation of 1,3-dioxolane 10. European Combustion Meeting online 2021-04-14 - 2021-04-15, 2021 | Roy, Indu Sekhar (Corresponding author) Huang, Can Leonhard, Kai |
| [Poster] Analysis of recrossing in molecular dynamics simulations from energy fluctuations 10. European Combustion Meeting online 2021-04-14 - 2021-04-15, 2021 | Kopp, Wassja Alexander Schmalz, Felix (Corresponding author) Krep, Lukas Dietze, Patrik Leonhard, Kai |
| [Poster] Exploring the Reaction Network of 1, 3-Dioxolane-Hydroperoxide Radical Low-Temperature Oxidation with a Novel Molecular Dynamics Acceleration Technique 10. European Combustion Meeting online 2021-04-14 - 2021-04-15, 2021 | Krep, Lukas (Corresponding author) Huang, Can Kopp, Wassja Alexander Leonhard, Kai |
| [Abstract] Exploration of complex reaction systems with the Chemical Trajectory analYzer (CTY) and CVHD acceleration APS March Meeting 2021 online 2021-03-15 - 2021-03-19, 2021 | Huang, Can Yuqing, Zhao Peiyang, Yu Baur, Nils Kopp, Wassja Alexander et al. |
| [Poster] Automatic PES mapping from Reaxff simulations with ChemTraYzer 38. International Symposium on Combustion Adelaine 2021-01-24 - 2021-01-29, 2021 | Huang, Can Schmalz, Felix Kopp, Wassja Alexander Krep, Lukas Kröger, Leif et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] Reaction Mechanisms and Rate Constants of Auto‐Catalytic Urethane Formation and Cleavage Reactions ChemistryOpen : including thesis treasury, 10 (5), 534-544, 2021 [DOI: 10.1002/open.202000150] | Gertig, Christoph Udo Erdkamp, Eric Ernst, Andreas Hemprich, Carl Kröger, Leif Christian et al. |
| [Fachzeitschriftenartikel] Unimolecular reactions of the resonance-stabilized cyclopentadienyl radicals and their role in the polycyclic aromatic hydrocarbon formation Proceedings of the Combustion Institute, 38 (1), 729-737, 2020 [DOI: 10.1016/j.proci.2020.08.009] | Mao, Qian (Corresponding author) Huang, Can Baroncelli, Martina Shen, Li Cai, Liming et al. |
| [Konferenzbeitrag] Importance of thermochemistry for accurate kinetic model predictions: Uncertainty analysis and optimization studies 5. International Flame Chemistry Workshop San Francisco, CA 2020-12-04 - 2020-12-04, 2020 | vom Lehn, Florian Alexander Cai, Liming Döntgen, Malte Leonhard, Kai Heufer, Karl Alexander et al. |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Integrated In Silico Design of Catalysts and Processes based on Quantum Chemistry Computer aided chemical engineering, 48, 889-894, 2020 [DOI: 10.1016/B978-0-12-823377-1.50149-X] | Gertig, Christoph Udo Fleitmann, Lorenz Heinrich Johannes Hemprich, Carl Hense, Janik Bardow, André et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] SEPP : Segment-Based Equation of State Parameter Prediction Journal of chemical & engineering data, 65 (12), 5830-5843, 2020 [DOI: 10.1021/acs.jced.0c00733] | Kaminski, Sebastian Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Updated thermochemistry for renewable transportation fuels : New groups and group values for acetals and ethers, their radicals, and peroxy species International journal of chemical kinetics, 53 (2), 299-307, 2020 [DOI: 10.1002/kin.21443] | Döntgen, Malte Kopp, Wassja Alexander vom Lehn, Florian Alexander Kröger, Leif Christian Pitsch, Heinz et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] Rx‐COSMO‐CAMPD: Enhancing Reactions by Integrated Computer‐Aided Design of Solvents and Processes based on Quantum Chemistry Chemie - Ingenieur - Technik : CIT, 92 (10), 1489-1500, 2020 [DOI: 10.1002/cite.202000112] | Gertig, Christoph Udo Fleitmann, Lorenz Heinrich Johannes Schilling, Johannes Leonhard, Kai Bardow, André (Corresponding author) |
| [Abstract, Beitrag zu einem Tagungsband] Exploring the combustion chemistry of 1,3-dioxane and 1,3-dioxolane : future-generation bio-hybrid fuels Fuel Science - From Production to Propulsion ; 8th International Conference, June 23 to 25, 2020, Online : Book of Abstracts, 112-114, 2020 | Hellmuth, Maximilian Alexander (Corresponding author) Wildenberg, Alina Huang, Can Cai, Liming Chen, Bingjie et al. |
| [Fachzeitschriftenartikel] Corrigendum to ``Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions'' [Combust. Flame (189) 433-442] Combustion and flame, 218, 27, 2020 [DOI: 10.1016/j.combustflame.2020.03.020] | Kopp, Wassja Alexander (Corresponding author) Kröger, Leif Christian Döntgen, Malte Jacobs, Sascha Burke, Ultan et al. |
| [Abstract, Beitrag zu einem Tagungsband] Bio-hybrid Fuels: From Molecular Structure to Combustion and Emissions Fuel Science - From Production to Propulsion ; 8th International Conference, June 23 to 25, 2020, Online : Book of Abstracts, 109-111, 2020 | Deshmukh, Abhishek Yashwant (Corresponding author) Davidovic, Marco Grenga, Temistocle Schumacher, Leif Kirsch, Valeri et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] Computer-aided molecular and processes design based on quantum chemistry : current status and future prospects Current opinion in chemical engineering, 27, 89-97, 2020 [DOI: 10.1016/j.coche.2019.11.007] | Gertig, Christoph Udo Leonhard, Kai Bardow, André (Corresponding author) |
| [Fachzeitschriftenartikel] Prediction of Solvation Free Energies of Ionic Solutes in Neutral Solvents The journal of physical chemistry, 124 (20), 4171-4181, 2020 [DOI: 10.1021/acs.jpca.0c01606] | Kröger, Leif Christian Müller, Simon Smirnova, Irina Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] The first microsolvation step for furans : New experiments and benchmarking strategies The journal of chemical physics, 152 (16), 164303, 2020 [DOI: 10.1063/5.0004465] | Gottschalk, Hannes C. (Corresponding author) Poblotzki, Anja Fatima, Mariyam Obenchain, Daniel A. Pérez, Cristóbal et al. |
| [Fachzeitschriftenartikel] Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects ACS omega, 5 (5), 2242-2253, 2020 [DOI: 10.1021/acsomega.9b03383] | Schmalz, Felix (Corresponding author) Kopp, Wassja Alexander Kröger, Leif Christian Leonhard, Kai |
| [Fachzeitschriftenartikel] Exploring the Chemistry of Low-Temperature Ignition by Pressure-Accelerated Dynamics ChemSystemsChem : emergence & complexity, 2 (4), e1900043, 2020 [DOI: 10.1002/syst.201900043] | Krep, Lukas Kopp, Wassja Alexander Kröger, Leif Christian Döntgen, Malte Leonhard, Kai (Corresponding author) |
| [Buchbeitrag, Fachzeitschriftenartikel] Ternary System CO2/2-MTHF/Water : Experimental Study and Thermodynamic Modeling Journal of chemical & engineering data, 65 (3), 993-1004, 2019 [DOI: 10.1021/acs.jced.9b00315] | Aigner, Maximilian Echtermeyer, Alexander Walter Wilhelm Kaminski, Sebastian Viell, Jörn Leonhard, Kai et al. |
| [Konferenzbeitrag] Integriertes Design von Prozessen und Katalysatoren basierend auf modernen quantenchemischen Methoden Thermodynamik-Kolloquium Duisburg 2019-09-30 - 2019-10-02, 2019 | Gertig, Christoph Udo Fleitmann, Lorenz Heinrich Johannes Bardow, André Leonhard, Kai |
| [Konferenzbeitrag] A Framework for Integrated Computer-Aided Molecular and Process Design based on Quantum Mechanics International Conference on Properties and Phase Equilibria for Product and Process Design Vancouver 2020-05-12 - 2020-05-16, 2019 | Gertig, Christoph Udo Leonhard, Kai Bardow, André |
| [Beitrag zu einem Tagungsband] Exploring the combustion chemistry of a novel lignocellulose-derived biofuel: cyclopentanol [9th European Combustion Meeting, 2019-04-14 - 2019-04-17, Lisbon, Portugal], 2019 | Cai, Liming (Corresponding author) Kröger, Leif Christian Döntgen, Malte Minwegen, Heiko Julian Büttgen, René Daniel et al. |
| [Fachzeitschriftenartikel] Rx-COSMO-CAMD: Computer-Aided Molecular Design of Reaction Solvents Based on Predictive Kinetics from Quantum Chemistry Industrial & engineering chemistry research, 58 (51), 22835-22846, 2019 [DOI: 10.1021/acs.iecr.9b03232] | Gertig, Christoph Udo Kröger, Leif Christian Fleitmann, Lorenz Heinrich Johannes Scheffczyk, Jan David Bardow, André et al. |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Integrated Design of Solvents and Processes based on Reaction Kinetics from Quantum Chemical Prediction Methods 29th European Symposium on Computer Aided Chemical Engineering / edited by Anton A. Kiss (The University of Manchester, United Kingdom), Edwin Zondervan (University of Bremen, Germany), Richard Lakerveld (The Hong Kong University of Science and Technology), Leyla Özkan (Eindhoven University of Technology, The Netherlands). - Part A, 415-420, 2019 [DOI: 10.1016/B978-0-12-818634-3.50070-9] | Gertig, Christoph Udo Leonhard, Kai Bardow, André (Corresponding author) |
| [Fachzeitschriftenartikel] Exploring the combustion chemistry of a novel lignocellulose-derived biofuel: cyclopentanol. Part II: experiment, model validation, and functional group analysis Combustion and flame, 210, 134-144, 2019 [DOI: 10.1016/j.combustflame.2019.08.025] | Cai, Liming (Corresponding author) Minwegen, Heiko Julian Kruse, Stephan Büttgen, René Daniel Hesse, Raik et al. |
| [Fachzeitschriftenartikel] Exploring the combustion chemistry of a novel lignocellulose-derived biofuel: cyclopentanol. Part I: quantum chemistry calculation and kinetic modeling Combustion and flame, 210, 490-501, 2019 [DOI: 10.1016/j.combustflame.2019.07.012] | Cai, Liming (Corresponding author) Kröger, Leif Christian Döntgen, Malte Leonhard, Kai Narayanaswamy, Krithika et al. |
| [Poster] Modeling of Microgel Synthesis Modelling Polymers - From Methods to Applications Leverkusen 2019-09-13 - 2019-09-13, 2019 | Kröger, Leif Christian Jung, Falco Constantin Janssen, Franca Alisa Laura Ksiazkiewicz, Agnieszka Pich, Andrij et al. |
| [Fachzeitschriftenartikel] To Integrate or Not to Integrate - Techno-Economic and Life Cycle Assessment of CO2 Capture and Conversion to Methyl Formate Using Methanol ACS sustainable chemistry & engineering, 7 (14), 12270-12280, 2019 [DOI: 10.1021/acssuschemeng.9b01603] | Jens, Christian M. (Corresponding author) Müller, Leonard Jan (Corresponding author) Leonhard, Kai (Corresponding author) Bardow, André (Corresponding author) |
| [Poster] Combining Process Short cuts and Artificial Neural Networks for Predictive Life Cycle Assessment of Chemicals Foundations of Process Analytics and Machine learning, 2019 | Kleinekorte, Johanna Welz, Marcel Fleitmann, Lorenz Heinrich Johannes Kröger, Leif Christian Leonhard, Kai et al. |
| [Buchbeitrag, Beitrag zu einem Tagungsband] A Neural Network-Based Framework to Predict Process-Specific Environmental Impacts 29th European Symposium on Computer Aided Chemical Engineering / edited by Anton A. Kiss (The University of Manchester, United Kingdom), Edwin Zondervan (University of Bremen, Germany), Richard Lakerveld (The Hong Kong University of Science and Technology), Leyla Özkan (Eindhoven University of Technology, The Netherlands). - Part B, 1447-1452, 2019 [DOI: 10.1016/B978-0-12-818634-3.50242-3] | Kleinekorte, Johanna Kröger, Leif Christian Leonhard, Kai Bardow, André (Corresponding author) |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Dynamic Optimization of a Fed-Batch Microgel Synthesis IFAC-PapersOnLine, 52 (1), 394-399, 2019 [DOI: 10.1016/j.ifacol.2019.06.094] | Jung, Falco Constantin Janssen, Franca Alisa Laura Caspari, Adrian Spütz, Hendrik Kröger, Leif Christian et al. |
| [Konferenzbeitrag] Computer-aided design of solvents for minimum exergy demand in reaction-separation processes based on COSMO-RS Foundations of Computer-Aided Process Design (FOCAPD) Conference Copper Mountain Resort 2019-07-14 - 2019-07-18, 2019 | Fleitmann, Lorenz Heinrich Johannes Gertig, Christoph Udo Leonhard, Kai Bardow, André |
| [Poster] Exploring the combustion chemistry of a novellignocellulose-derived biofuel: cyclopentanol 9. European Combustion Meeting Lisbon 2019-04-14 - 2019-04-17, 2019 | Cai, L. (Corresponding author) Kröger, L. Döntgen, Malte Minwegen, Heiko Julian Büttgen, René Daniel et al. |
| [Konferenzbeitrag] Experimental and theoretical investigations on ethyl valerate - a bio-hybrid fuel 7. International Conference - Fuel Science: From Production to Propulsion Aachen 2019-05-13 - 2019-05-15, 2019 | Morsch, Philipp (Corresponding author) Kopp, Wassja Alexander vom Lehn, Florian Alexander Pitsch, Heinz Leonhard, Kai et al. |
| [Fachzeitschriftenartikel] Detailed kinetic modeling of dimethoxymethane : Part II: Experimental and theoretical study of the kinetics and reaction mechanism Combustion and flame, 205, 522-533, 2019 [DOI: 10.1016/j.combustflame.2018.12.026] | Jacobs, Sascha (Corresponding author) Döntgen, Malte Alquaity, Awad Kopp, Wassja Alexander Kröger, Leif Christian et al. |
| [Poster] Exploring Biofuel Low-Temperature Chemistry with a Hybrid Reactive MD/QM Scheme 9. European Combustion Meeting Lisbon 2019-04-14 - 2019-04-17, 2019 | Krep, Lukas Kopp, Wassja Alexander Kröger, Leif Christian Schmalz, Felix Leonhard, Kai (Corresponding author) |
| [Konferenzbeitrag] Ab-initio reaction models from hybrid reactive molecular dynamics and QM chemistry simulations 17. International Conference on Numerical Combustion Aachen 2019-05-06 - 2019-05-08, 2019 | Krep, Lukas Döntgen, Malte Schmalz, Felix Kopp, Wassja Alexander Kröger, Leif Christian et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] Congratulations to Ulrich Deiters Zeitschrift für physikalische Chemie, 233 (4), 471-472, 2019 [DOI: 10.1515/zpch-2019-1065] | Leonhard, Kai Kraska, Thomas (Corresponding author) |
| [Fachzeitschriftenartikel] Monitoring an ionic liquid synthesis with in-situ IR-spectroscopy : The intricacy of solvent effects The chemical engineering journal, 368, 649-658, 2019 [DOI: 10.1016/j.cej.2019.02.195] | Ohligschläger, Andreas Gertig, Christoph Udo Coenen, Dario Brosch, Sebastian Firaha, Dzmitry et al. |
| [Fachzeitschriftenartikel] Synthesis and Structure of Deuterated Ultra-Low Cross-Linked poly(N-isopropylacrylamide) Microgels Polymer chemistry, 10 (19), 2397-2405, 2019 [DOI: 10.1039/C8PY01699B] | Brugnoni, Monia Nickel, Anne C. Kröger, Leif Christian Scotti, Andrea Pich, Andrij et al. |
| [Buchbeitrag, Fachzeitschriftenartikel] Rh‐Catalyzed Hydrogenation of CO2 to Formic Acid in DMSO‐based Reaction Media: Solved and Unsolved Challenges for Process Development Advanced synthesis & catalysis, 361 (2), 307-316, 2018 [DOI: 10.1002/adsc.201801098] | Jens, Christian Scott, Martin Liebergesell, Bastian Westhues, Christian Gerhard Schäfer, Pascal et al. |
| [Fachzeitschriftenartikel] Ab initio kinetics predictions for H-atom abstraction from diethoxymethane by hydrogen, methyl, and ethyl radicals and the subsequent unimolecular reactions Proceedings of the Combustion Institute, 37 (1), 275-282, 2018 [DOI: 10.1016/j.proci.2018.06.056] | Kröger, Leif Christian Döntgen, Malte Firaha, Dzmitry Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [Poster] An experimental and modelling study of the combustion of dimethoxy methane 37. International Symposium on Combustion Dublin 2018-07-29 - 2018-08-03, 2018 | Jacobs, Sascha Kröger, Leif Christian Kopp, Wassja Alexander Döntgen, Malte Burke, Ultan et al. |
| [Poster] Combining COSMO-RS with other models leading to improved property predictions for oral presentation 5. COSMO-RS-Symposium Köln 2018-03-06 - 2018-03-08, 2018 | Kaminski, Sebastian Leonhard, Kai (Corresponding author) |
| [Poster] An experimental and modeling study of the combustion of dimethoxy methane 37. International Symposium on Combustion Dublin 2018-07-29 - 2018-08-03, 2018 | Jacobs, Sascha Kröger, Leif Christian Kopp, Wassja Alexander Döntgen, Malte Burke, U. et al. |
| [Poster] Prediction of Equilibrium Constants from Reactive Molecular Dynamics Simulations Indo-German Symposium on Sustainable Energy Aachen 2018-11-14 - 2018-11-14, 2018 | Kröger, Leif Christian Döntgen, Malte Kopp, Wassja Alexander Krep, Lukas Schmalz, Felix et al. |
| [Konferenzbeitrag] Kinetic energy operators in internal coordinates using generalized Fourier functions Franco-German Workshop on mathematical aspects in computational chemistry Aachen 2018-09-10 - 2018-09-12, 2018 | Kopp, Wassja Alexander Malsch, Laura Leonhard, Kai |
| [Abstract, Buchbeitrag, Beitrag zu einem Tagungsband] Accelerated reactive dynamics and automated reaction detection for ReaxFF ACS national meeting. - 256, 230, 2018 | Goumans, Fedor (Corresponding author) Bal, Kristof Döntgen, Malte Neyts, Erik Leonhard, Kai et al. |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Integrated Design of Solvents in Hybrid Reaction-Separation Processes Using COSMO-RS [Distillation & Absorption 2018, 2018-09-16 - 2018-09-19, Florence, Italy], 559-564, 2018 [DOI: 10.3303/CET1869094] | Fleitmann, Lorenz Heinrich Johannes Scheffczyk, Jan David Schäfer, Pascal Jens, Christian Morten Leonhard, Kai et al. |
| [Poster] Pressure-accelerated Dynamics - Reaktive molekulardynamische Untersuchung der Niedertemperaturverbrennung von Pentan bei hohen Drücken Thermodynamik-Kolloquium Kassel 2018-09-26 - 2018-09-28, 2018 | Krep, Lukas Kopp, Wassja Alexander Kröger, Leif Christian Döntgen, Malte Leonhard, Kai |
| [Konferenzbeitrag] Quantenmechanik-basierte Vorhersage von PC-SAFT-Parametern für assoziierende Moleküle Thermodynamik-Kolloquium Kassel 2018-09-26 - 2018-09-28, 2018 | Kaminski, Sebastian Leonhard, Kai |
| [Konferenzbeitrag] Pressure-dependent rate constant predictions utilizing the inverse Laplace Transform Twentieth Symposium on Thermophysical Properties Boulder 2018-06-24 - 2018-06-29, 2018 | Firaha, Dzmitry Döntgen, Malte Berkels, Benjamin Leonhard, Kai |
| [Fachzeitschriftenartikel] Experimental and theoretical investigations of methyl formate oxidation including hot β-scission Proceedings of the Combustion Institute, 37 (1), 307-314, 2018 [DOI: 10.1016/j.proci.2018.06.111] | Minwegen, Heiko Julian (Corresponding author) Döntgen, Malte Hemken, Christian Büttgen, Rene Daniel Leonhard, Kai et al. |
| [Fachzeitschriftenartikel] Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform : A Victim of Deficient Input Data ACS omega, 3 (7), 8212-8219, 2018 [DOI: 10.1021/acsomega.8b00311] | Firaha, Dzmitry (Corresponding author) Döntgen, Malte Berkels, Benjamin Leonhard, Kai (Corresponding author) |
| [Abstract, Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Automatisiertes In-silico-Design von optimalen Lösungsmitteln für Reaktionen auf Basis quantenchemischer Methoden Chemie - Ingenieur - Technik : CIT, 90 (9), V3.19, 2018 [DOI: 10.1002/cite.201855153] | Gertig, Christoph Udo Kröger, Leif Christian Scheffczyk, Jan David Bardow, André (Corresponding author) Leonhard, Kai |
| [Abstract, Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Integrierte Abscheidung und Umwandlung von CO2 zu CO durch integriertes Design von Lösungsmittel und Prozess mit COSMO-RS Chemie - Ingenieur - Technik : CIT, 90 (9), V1.46, 2018 [DOI: 10.1002/cite.201855056] | Fleitmann, Lorenz Heinrich Johannes Scheffczyk, Jan David Leonhard, Kai Bardow, André (Corresponding author) |
| [Buchbeitrag, Beitrag zu einem Tagungsband] A hierarchical approach for solvent selection based on successive model refinement 28th European Symposium on Computer Aided Process Engineering : Part A / edited by Anton Friedl, Jiří Klemeš, Stefan Radl, Petar S. Varbanov, Thomas Wallek, 325-330, 2018 [DOI: 10.1016/B978-0-444-64235-6.50060-7] | Kruber, Kai Fabian Scheffczyk, Jan David Leonhard, Kai Bardow, André Skiborowski, Mirko (Corresponding author) |
| [Fachzeitschriftenartikel] Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations Journal of chemical information and modeling, 58 (7), 1343-1355, 2018 [DOI: 10.1021/acs.jcim.8b00078] | Döntgen, Malte Schmalz, Felix Kopp, Wassja Alexander Kröger, Leif Christian Leonhard, Kai (Corresponding author) |
| [Buchbeitrag, Fachzeitschriftenartikel] Carbon2Polymer - Conceptual Design of a CO2-Based Process for the Production of Isocyanates Chemie - Ingenieur - Technik, 90 (10), 1497-1503, 2018 [DOI: 10.1002/cite.201800029] | Kaiser, Teresa Kristin Rathgeb, Andrea Melanie Gertig, Christoph Udo Bardow, André Leonhard, Kai et al. |
| [Poster] Prediction of chain propagation rate constants in microgel synthesis systems 2. Summer school on Functional Microgels and Microgel Systems, 2018 | Kröger, Leif Christian Leonhard, Kai (Corresponding author) |
| [Konferenzbeitrag] Combustion chemistry of diethoxymethane (DEM): experiments, theory and modeling 6. International Conference - Tailor-Made Fuels from Biomass Aachen 2018-06-19 - 2018-06-21, 2018 | Kopp, Wassja Alexander (Corresponding author) Kröger, Leif Christian Cai, Liming Hesse, Raik Kruse, Stephan et al. |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Kinetic Modeling of Precipitation Terpolymerization for Functional Microgels 28th European Symposium on Computer Aided Process Engineering : Part A / edited by Anton Friedl, Jiří Klemeš, Stefan Radl, Petar S. Varbanov, Thomas Wallek, 109-114, 2018 [DOI: 10.1016/B978-0-444-64235-6.50021-8] | Janssen, Franca Alisa Laura Ksiazkiewicz, Agnieszka Kather, Michael Kröger, Leif Christian Mhamdi, Adel et al. |
| [Konferenzbeitrag] Sustainable Solvents from Computer-Aided Molecular and Process Design with Predictive Life Cycle Assessment 6. International Conference Tailor-Made Fuels - From Production to Propulsion Aachen 2018-06-19 - 2018-06-21, 2018 | Fleitmann, Lorenz Heinrich Johannes Kleinekorte, Johanna Scheffczyk, Jan David Leonhard, Kai Bardow, André |
| [Poster] COSMO-CAMPD: A Framework for Integrated Design of Solvents and Processes using COSMO-RS 5. COSMO-RS Symposium Köln 2018-03-06 - 2018-03-07, 2018 | Fleitmann, Lorenz Heinrich Johannes Scheffczyk, Jan David Schäfer, Pascal Thien, Julia Jutta Leonhard, Kai et al. |
| [Konferenzbeitrag] The Next Generation of Methods and Tools for Computer-Aided Molecular Design Alexander von Humboldt Kolleg "New Vistas in Molecular Thermodynamics" Berkeley 2018-01-07 - 2018-01-10, 2018 | Leonhard, Kai Bardow, André |
| [Konferenzbeitrag] The Development of ChemTraYzer - Status and Future Directions ADF Developer Meeting Amsterdam 2018-03-26 - 2018-03-29, 2018 | Leonhard, Kai |
| [Konferenzbeitrag] Design of solvent molecules for Fuel and Chemical production PIN-NL Spring Session Dordrecht 2018-04-17 - 2018-04-17, 2018 | Leonhard, Kai |
| [Fachzeitschriftenartikel] COSMO-CAMPD: A framework for integrated design of molecules and processes based on COSMO-RS Molecular systems design & engineering, 3 (4), 645-657, 2018 [DOI: 10.1039/C7ME00125H] | Scheffczyk, Jan David Schäfer, Pascal Fleitmann, Lorenz Heinrich Johannes Thien, Julia Jutta Redepenning, Christian et al. |
| [Konferenzbeitrag] Enhancement of Reaction Rates by Computer-Aided Molecular Design of Solvents Using COSMO-RS COSMO-RS Symposium Köln 2018-03-06 - 2018-03-08, 2018 | Gertig, Christoph Udo Kröger, Leif Christian Fleitmann, Lorenz Heinrich Johannes Scheffczyk, Jan David Bardow, André et al. |
| [Poster] Combining COSMO-RS with other models leading to improved property predictions 5. COSMO-RS-Symposium Köln 2018-03-06 - 2018-03-08, 2018 | Kaminski, Sebastian Leonhard, Kai |
| [Fachzeitschriftenartikel] The furan microsolvation blind challenge for quantum chemical methods: First steps The journal of chemical physics, 148 (1), 1-13, 2018 [DOI: 10.1063/1.5009011] | Gottschalk, Hannes C. Poblotzki, Anja Suhm, Martin A. Al-Mogren, Muneerah M. Antony, Jens et al. |
| [Fachzeitschriftenartikel] Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions Combustion and flame, 189, 433-442, 2017 [DOI: 10.1016/j.combustflame.2017.07.037] | Kopp, Wassja Alexander Kröger, Leif Christian Döntgen, Malte Jacobs, Sascha Burke, Ultan et al. |
| [Konferenzbeitrag] Enhancing Reaction Rates by Automated in silico Solvent Screening AIChE Annual Meeting Minneapolis 2017-10-29 - 2017-11-03, 2017 | Gertig, Christoph Udo Kröger, Leif Christian Scheffczyk, Jan David Langanke, Jens Leonhard, Kai et al. |
| [Poster] Die COSMO-CAMPD-Methodik zum integrierten Design von Prozess und Lösungsmittel mit COSMO-RS Thermodynamik-Kolloquium Dresden 2017-09-27 - 2017-09-29, 2017 | Scheffczyk, Jan David Schäfer, Pascal Fleitmann, Lorenz Heinrich Johannes Thien, Julia Jutta Leonhard, Kai et al. |
| [Poster] Hydrogen Abstraction and Subsequent β-Scission of Dimethoxymethane European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017 | Kröger, Leif Christian Kopp, Wassja Alexander Döntgen, Malte Jacobs, Sascha Burke, Ultan et al. |
| [Poster] Integrated process and solvent optimization for bio-based platform chemicals using COSMO-RS Tailor-Made Fuels - From Production to Propulsion Aachen 2017-06-20 - 2017-06-22, 2017 | Scheffczyk, Jan David Redepenning, Christian Leonhard, Kai Marquardt, Wolfgang Bardow, André |
| [Poster] Integrated process and solvent design using COSMO-RS for the production of CO from CO2 and H2 27. European Symposium on Computer Aided Process Engineering - ESCAPE 27 Barcelona 2017-10-01 - 2017-10-05, 2017 | Scheffczyk, Jan David Schäfer, Pascal Jens, Christian M. Leonhard, Kai Bardow, André |
| [Konferenzbeitrag] Finding Better Solvents - A Process-based Molecular Design Approach using COSMO-RS Green Chemistry Horizon 2017-02-02 - 2017-02-03, 2017 | Scheffczyk, Jan David Schäfer, Pascal Jens, Christian M. Leonhard, Kai Bardow, André |
| [Konferenzbeitrag] Investigation of phase equilibria and dynamics of NIPAM oligomers in water by atomistic simulations, coarse graining and lattice Boltzmann simulations Jahrestreffen der ProcessNet-Fachgruppe Molekulare Modellierung Frankfurt 2017-03-08 - 2017-03-10, 2017 | Botan, Vitalie Ustach, Vitalie Faller, Reiner Leonhard, Kai |
| [Konferenzbeitrag] Ab initio reaction models from hybrid reactive molecular dynamics and quantum chemistry simulations Jahrestreffen der ProcessNet-Fachgruppe Molekulare Modellierung Frankfurt 2017-03-08 - 2017-03-10, 2017 | Döntgen, Malte Schmalz, Felix Przybylski-Freund, Marie-Dominique Kopp, Wassja Alexander Kröger, Leif Christian et al. |
| [Konferenzbeitrag] Experimental and Numerical Kinetic Study of a Novel Biofuel for Spark-ignition Engine Combustion: Cyclopentanol Tailor-Made Fuels - From Production to Propulsion Aachen 2017-06-20 - 2017-06-22, 2017 | Cai, Linlin Ramalingam, Ajoy Kumar Döntgen, Malte Kruse, Stephan Minwegen, Heiko Julian et al. |
| [Konferenzbeitrag] Reconstruction of the microcanonical rate constant from experimental thermal data ICCE, 2017 | Firaha, Dzmitry Döntgen, Malte Leonhard, Kai |
| [Konferenzbeitrag] Using quantum-mechanically obtained electron density to predict PCP-SAFT parameters SAFT 2017 Conference Heidelberg 2017-05-11 - 2017-05-13, 2017 | Kaminski, Sebastian Leonhard, Kai |
| [Konferenzbeitrag] Automatisiertes Lösungsmittelscreening zur Optimierung von Reaktionssystemen auf Basis quantenchemischer Methoden Thermodynamik-Kolloquium 2017 Dresden 2017-09-27 - 2017-09-29, 2017 | Gertig, Christoph Udo Kröger, Leif Christian Scheffczyk, Jan David Langanke, Jens Leonhard, Kai et al. |
| [Fachzeitschriftenartikel] Synthesis of Poly(N-vinylcaprolactam)-Based Microgels by Precipitation Polymerization: Process Modeling and Experimental Validation Industrial & engineering chemistry research, 56 (49), 14545-14556, 2017 [DOI: 10.1021/acs.iecr.7b03263] | Janssen, Franca Alisa Laura Kather, Michael Kröger, Leif Christian Mhamdi, Adel Leonhard, Kai et al. |
| [Fachzeitschriftenartikel] Development and Application of a Coarse-Grained Model for PNIPAM by Iterative Boltzmann Inversion and Its Combination with Lattice Boltzmann Hydrodynamics The journal of physical chemistry / B, 121 (45), 10394-10406, 2017 [DOI: 10.1021/acs.jpcb.7b07818] | Botan, Vitalie Ustach, Vincent D. Leonhard, Kai (Corresponding author) Faller, Roland (Corresponding author) |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Integrated process and solvent design using COSMO-RS for the production of CO from CO2 and H2 27th European Symposium on Computer Aided Process Engineering / edited by Antonio Espuña, Moisès Graells and Luis Puigjaner (Chemical Engineering Department, Technical University of Catalonia, Barcelona, Spain). - Part B, 1765-1770, 2017 [DOI: 10.1016/B978-0-444-63965-3.50296-8] | Scheffczyk, Jan David Schäfer, Pascal Jens, Christian M. Leonhard, Kai Bardow, André |
| [Abstract, Beitrag zu einem Tagungsband] Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations [4th International Conference on Computational Engineering, ICCE 2017, 2017-09-28 - 2017-09-29, Darmstadt, Germany], 54-54, 2017 | Kröger, Leif Christian (Corresponding author) Kopp, Wassja Alexander Döntgen, Malte Firaha, Dzmitry Leonhard, Kai (Corresponding author) |
| [Beitrag zu einem Tagungsband] Bestimmung des statistischen Fehlers von seltenen Ereignissen in reaktiven molekulardynamischen Simulationen [Thermodynamik-Kolloquium 2017, 2017-09-27 - 2017-09-29, Dresden, Germany], 2017 | Kröger, Leif Christian Kopp, Wassja Alexander Döntgen, Malte Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] A new QSPR-based prediction model for biofuel lubricity Tribology international, 115, 274-284, 2017 [DOI: 10.1016/j.triboint.2017.05.005] | Weinebeck, Alexander Kaminski, Sebastian Murrenhoff, Hubertus Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations Journal of chemical theory and computation : JCTC, 13 (9), 3955-3960, 2017 [DOI: 10.1021/acs.jctc.7b00524] | Kröger, Leif Christian Kopp, Wassja Alexander Döntgen, Malte Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Round Robin Study: Molecular Simulation of Thermodynamic Properties from Models with Internal Degrees of Freedom Journal of chemical theory and computation : JCTC, 13 (9), 4270-4280, 2017 [DOI: 10.1021/acs.jctc.7b00489] | Schappals, Michael Mecklenfeld, Andreas Kröger, Leif Christian Botan, Vitalie Köster, Andreas et al. |
| [Poster] Fundamental investigation of the oxidation kinetics of dimethoxy methane 5. International Conference 2017 Tailor-Made Fuels - From Production to Propulsion Aachen 2017-06-20 - 2017-06-22, 2017 | Jacobs, Sascha (Corresponding author) Burke, Ultan Kröger, Leif Christian Kopp, Wassja Alexander Döntgen, Malte et al. |
| [Poster] Experimental and theoretical study of the kinetics and reactions mechanism of dimethoxy methane 8. European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017 | Jacobs, Sascha (Corresponding author) Burke, Ultan Kröger, Leif Christian Kopp, Wassja Alexander Döntgen, Malte et al. |
| [Konferenzbeitrag] Experimental and Numerical Kinetics Study of a Novel Biofuel for Spark-ignition Engine Combustion: Cyclopentanol 5. International Conference 2017 Tailor-Made Fuels - From Production to Propulsion Aachen 2017-06-20 - 2017-06-22, 2017 | Cai, Liming (Corresponding author) Ramalingam, Ajoy Kumar Döntgen, Malte Kruse, Stephan Minwegen, Heiko Julian et al. |
| [Poster] Dissociation cascades of oxymethylene ethers 8. European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017 | Döntgen, Malte Wächter, Daniel Kröger, Leif Christian Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [Poster] Hydrogen Abstraction and Subsequent beta-Scission of Dimethoxymethane 8. European Combustion Meeting Dubrovnik 2017-04-18 - 2017-04-21, 2017 | Kröger, Leif Christian Kopp, Wassja Alexander Döntgen, Malte Jacobs, Sascha Burke, Ultan et al. |
| [Fachzeitschriftenartikel] Discussion of the Separation of Chemical and Relaxational Kinetics of Chemically Activated Intermediates in Master Equation Simulations The journal of physical chemistry / A, 121 (8), 1563-1570, 2017 [DOI: 10.1021/acs.jpca.6b12927] | Döntgen, Malte (Corresponding author) Leonhard, Kai |
| [Fachzeitschriftenartikel] Improved Property Predictions by Combination of Predictive Models Industrial & engineering chemistry, 56 (11), 3098-3106, 2017 [DOI: 10.1021/acs.iecr.6b03125] | Kaminski, Sebastian Kirgios, Evagelos Bardow, André Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Prediction of Chain Propagation Rate Constants of Polymerization Reactions in Aqueous NIPAM/BIS and VCL/BIS Systems The journal of physical chemistry / B, 121 (13), 2887-2895, 2017 [DOI: 10.1021/acs.jpcb.6b09147] | Kröger, Leif Christian Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Experimental and numerical study of a novel biofuel: 2-Butyltetrahydrofuran Combustion and flame, 178, 257-267, 2017 [DOI: 10.1016/j.combustflame.2016.12.021] | Cai, Liming (Corresponding author) Minwegen, Heiko Julian Beeckmann, Joachim Burke, Ultan Tripathi, Rupali et al. |
| [Fachzeitschriftenartikel] Ab initio kinetics predictions for H-atom abstraction from 2-butanone by H˙ and C˙H3 and the subsequent unimolecular reactions Proceedings of the Combustion Institute, 36 (1), 203-210, 2016 [DOI: 10.1016/j.proci.2016.06.162] | Kopp, Wassja Alexander Burke, Ultan Döntgen, Malte Kröger, Leif Christian Minwegen, Heiko Julian et al. |
| [Fachzeitschriftenartikel] Hot β-scission of radicals formed via hydrogen abstraction Proceedings of the Combustion Institute, 36 (1), 135-142, 2016 [DOI: 10.1016/j.proci.2016.06.088] | Döntgen, Malte Kröger, Leif Christian Leonhard, Kai (Corresponding author) |
| [Buchbeitrag, Fachzeitschriftenartikel] COSMO-CAMD: A Framework for Optimization-Based Computer-Aided Molecular Design using COSMO-RS Chemical engineering science, 159, 84-92, 2016 [DOI: 10.1016/j.ces.2016.05.038] | Scheffczyk, Jan David Fleitmann, Lorenz Heinrich Johannes Schwarz, Annett Lampe, Matthias Bardow, André et al. |
| [Konferenzbeitrag] The Symbiosis of Measuring and Predicting Property Data 2016 AIChE Annual Meeting San Francisco, CA 2016-11-13 - 2016-11-18, 2016 | Kaminski, Sebastian Bardow, André Leonhard, Kai |
| [Konferenzbeitrag] Nutzung der Elektronendichte zur quantenmechanischen Vorhersage von PCP-SAFT-Parametern Thermodynamik-Kolloquium 2016 2018-10-05 - 2018-10-07, 2016 | Kaminski, Sebastian Leonhard, Kai |
| [Poster] Modeling of Microgel Synthesis by Precipitation Polymerization ProcessNet-Jahrestagung Aachen 2016-09-12 - 2016-09-15, 2016 | Janssen, Franca Alisa Laura (Corresponding author) Kather, Michael Kröger, Leif Christian Mhamdi, Adel Leonhard, Kai et al. |
| [Poster] Modeling of Microgel Synthesis by Precipitation Polymerization 2016 AIChE Annual Meeting San Francisco, CA 2016-11-13 - 2016-11-18, 2016 | Janssen, Franca Alisa Laura Kather, Michael Kröger, Leif Christian Mhamdi, Adel Leonhard, Kai et al. |
| [Konferenzbeitrag] A Kinetic Modeling Study of High Temperature Gamma-Valerolactone (GVL) Combustion Including Multiple Well-skipping Hot Beta-Scission 4. International Conference on Tailor-Made Fuels : From Production to Propulsion Aachen 2016-06-21 - 2016-06-23, 2016 | Döntgen, Malte Tripathi, Rupali Minwegen, Heiko Julian Kopp, Wassja Alexander Sudholt, Alena et al. |
| [Fachzeitschriftenartikel] General formulation of rovibrational kinetic energy operators and matrix elements in internal bond-angle coordinates using factorized Jacobians The journal of chemical physics, 145 (23), 234102, 2016 [DOI: 10.1063/1.4972224] | Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Massive, Automated Solvent Screening for Minimum Energy Demand in Hybrid Extraction-Distillation using COSMO-RS Chemical engineering research and design : CERD, 115 (B, SI), 433-442, 2016 [DOI: 10.1016/j.cherd.2016.09.029] | Scheffczyk, Jan David Redepenning, Christian Jens, Christian M. Winter, Benedikt Leonhard, Kai et al. |
| [Fachzeitschriftenartikel] The trade-off between experimental effort and accuracy for determination of PCP-SAFT parameters Fluid phase equilibria, 428, 182-189, 2016 [DOI: 10.1016/j.fluid.2016.06.004] | Kaminski, Sebastian Bardow, André Leonhard, Kai (Corresponding author) |
| [Konferenzbeitrag] Tailoring Solvents for Energy-Efficient Production of Bio-Based Platform Chemicals 4. Internationale TMFB (Tailor-Made Fuels from Biomass) Conference Aachen 2016-06-21 - 2016-06-23, 2016 | Scheffczyk, Jan David Redepenning, Christian Leonhard, Kai Marquardt, Wolfgang Bardow, André |
| [Fachzeitschriftenartikel] CO from CO2 and fluctuating renewable energy via formic-acid derivatives Green chemistry : GC, 18, 5621-5629, 2016 [DOI: 10.1039/C6GC01202G] | Jens, Christian Nowakowski, Kristina Scheffczyk, Jan David Leonhard, Kai Bardow, André (Corresponding author) |
| [Konferenzbeitrag] Computational study of cononsolvency of N-substituted polyacrylamides 28. European Symposium on Applied Thermodynamics Athens 2015-06-11 - 2015-06-14, 2016 | Schwarz, Annett Keidel, Rico Horst Bardow, André Leonhard, Kai |
| [Poster] CO2/2-MTHF/H2O as tunable reaction medium for biomass-based processes 4. TMFB International Conference Aachen 2016-06-21 - 2016-06-23, 2016 | Aigner, Maximilian Echtermeyer, Alexander Walter Wilhelm Kaminski, Sebastian Viell, Jörn Mitsos, Alexander et al. |
| [Poster] Combining predictive models: predictive PCP-SAFT & COSMO-RS 14. International Conference on Properties & Phase Equilibria for Product and Process Design Porto 2016-05-22 - 2016-05-26, 2016 | Kaminski, Sebastian Bardow, André Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Predicting Octanol/Water Partition Coefficients of Alcohol Ethoxylate Surfactants Using a Combination of Molecular Dynamics and the Conductor-like Screening Model for Realistic Solvents Industrial & Engineering Chemistry Research, 55 (16), 4782-4789, 2016 [DOI: 10.1021/acs.iecr.5b04955] | Yamin, Peyman Isele-Holder, Rolf E. Leonhard, Kai (Corresponding author) |
| [Konferenzbeitrag] Computer-Aided Molecular Design using process shortcut models and COSMO-RS CAPE Forum Valais-Wallis, Sion 2016-03-30 - 2016-04-01, 2016 | Scheffczyk, Jan David Redepenning, Christian Leonhard, Kai Bardow, André |
| [Fachzeitschriftenartikel] Direct Phase Equilibrium Simulations of NIPAM Oligomers in Water The journal of physical chemistry / B, 120 (13), 3434-3440, 2016 [DOI: 10.1021/acs.jpcb.6b00228] | Botan, Vitalie Ustach, Vincent Faller, Roland Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] A comprehensive experimental and kinetic modeling study of butanone Combustion and flame, 168, 296-309, 2016 [DOI: 10.1016/j.combustflame.2016.03.001] | Burke, Ultan (Corresponding author) Beeckmann, Joachim Kopp, Wassja Alexander Uygun, Yasar Olivier, Herbert et al. |
| [Fachzeitschriftenartikel] Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮH The journal of physical chemistry / A, 120 (11), 1819-1824, 2016 [DOI: 10.1021/acs.jpca.6b00887] | Döntgen, Malte Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Systematic Identification of Solvents Optimal for the Extraction of 5-Hydroxymethylfurfural from Aqueous Reactive Solutions ACS sustainable chemistry & engineering, 4 (1), 228-235, 2015 [DOI: 10.1021/acssuschemeng.5b01036] | Blumenthal, Lena C. Jens, Christian Ulbrich, Jörn Schwering, Frank Langrehr, Vanessa et al. |
| [Konferenzbeitrag] A comprehensive experimental and modelling study of 2-butanone 3. International TMFB conference Aachen 2015-06-23 - 2015-06-25, 2015 | Burke, Ultan (Corresponding author) Heufer, Karl Alexander Uygun, Yasar Olivier, Herbert Kopp, Wassja Alexander et al. |
| [Poster] Theoretical study on the beta-scission kinetics of 2-butanone (WIPP) 3. International TMFB conference = 3. Internationale Konferenz TMFB Aachen 2015-06-23 - 2015-06-25, 2015 | Minwegen, Heiko Julian (Corresponding author) Kopp, Wassja Alexander Döntgen, Malte Burke, Ultan Leonhard, Kai et al. |
| [Poster] Volume phase transition of microgels induced by cononsolvency: a combined experimental and theoretical study JARA-SOFT Gründungskolloquium Jülich 2015-05-13 - 2015-05-13, 2015 | Schwarz, Annett Keidel, Rico Horst Leonhard, Kai Bardow, André Wortmann, H. et al. |
| [Poster] Modeling the cononsolvency effect of thermoresponsive polymers in mixtures of water and organic solvents with COSMO-RS 114. General Assembly of the German Bunsen Society for Physical Chemistry Bochum 2015-05-14 - 2015-05-16, 2015 | Schwarz, Annett Keidel, Rico Horst Bardow, André Leonhard, Kai |
| [Poster] Volume phase transition of microgels induced by cononsolvency: a combined experimental and theoretical study Joint Summer School of SFB 985 and Georgia Tech Aachen 2015-06-01 - 2015-06-03, 2015 | Schwarz, Annett Keidel, Rico Horst Leonhard, Kai Bardow, André Wortmann, A. et al. |
| [Poster] Reaction model development : A forward approach 3. Aachen Conference on Computational Engineering Science Aachen 2015-07-20 - 2015-07-23, 2015 | Döntgen, Malte Kröger, Leif Christian Leonhard, Kai |
| [Poster] Vorhersage thermodynamischer Gleichgewichtskonstanten aus reaktiven Simulationen Thermodynamik-Kolloquium 2015 Bochum 2015-10-05 - 2015-10-07, 2015 | Döntgen, Malte Kopp, Wassja Alexander Przybylski-Freund, Marie-Dominique Kröger, Leif Christian Leonhard, Kai |
| [Konferenzbeitrag] Hierarchical Model-based Entrainer Identification for the Separation of Two and Three-Component Mixtures Using COSMO-RS 10. European Congress of Chemical Engineering Nice 2015-09-27 - 2015-10-01, 2015 | Klein, A. Leonhard, Kai Täschler, C. Bardow, André Jens, C. et al. |
| [Konferenzbeitrag] Kombination von reaktiver Molekulardynamik mit ab-initio Verfahren zur effizienten Bestimmung von Reaktionsraten Thermodynamik-Kolloquium 2015 Bochum 2015-10-05 - 2015-10-07, 2015 | Kopp, Wassja Alexander Döntgen, Malte Przybylski-Freund, Marie-Dominique Leonhard, Kai |
| [Konferenzbeitrag] Hierarchical model-based entrainer identification for the seperation of two or three component mixtures using COSMO-RS 10. European Congress on Chemical Engineering Nice 2015-09-27 - 2015-10-01, 2015 | Klein, Andreas (Corresponding author) Leonhard, Kai Täschler, Christoph (Corresponding author) Bardow, André Jens, Christian et al. |
| [Konferenzbeitrag] Integrated process concept for methyl formate production using methanol as both CO2 capture medium and reactant 13. International Conference on Carbon Dioxide Utilization Singapore 2015-09-05 - 2015-09-09, 2015 | Jens, Christian Wiebe, Johannes Bardow, André Leonhard, Kai |
| [Konferenzbeitrag] COSMO-RS as basis for systematic selection of reaction route, solvents and processes: Application to formic acid based reduction of CO2 to CO 4. COSMO-RS symposium Bonn 2015-03-16 - 2015-03-17, 2015 | Jens, Christian Bardow, André Leonhard, Kai |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Update of key reactions in the low-temperature oxidation chemistry of dimethyl ether and analytic ignition delay times Proceedings book - ECM 2015 : Budapest, Hungary, March 30 - April 2, 2015, 6 Seiten, 2015 | Döntgen, Malte (Corresponding author) Beeckmann, Joachim Leonhard, Kai Pitsch, Heinz Klippenstein, S. J. |
| [Konferenzbeitrag] Volume phase transition of microgels induced by cononsolvency: a combined experimental and theoretical study Gründungskolloquium anlässlich der Gründung der Sektion JARA-SOFT (Soft Matter Science) Jülich 2015-05-13 - 2015-05-13, 2015 | Schwarz, Annett Keidel, Rico Horst Leonhard, Kai Bardow, André Wortmann, Hannah et al. |
| [Konferenzbeitrag] Modeling of the cononsolvency effect of thermoresponsive polymers in mixtures of water and organic solvents with COSMO-RS Bunsentagung Bochum 2015-05-14 - 2015-05-16, 2015 | Schwarz, Annett Keidel, Rico Horst Bardow, André Leonhard, Kai |
| [Konferenzbeitrag] Reaction model development - A forward approach 3. Aachen Conference on Computational Engineering Science Aachen 2015-07-20 - 2015-07-23, 2015 | Döntgen, Malte Kröger, Leif Christian Leonhard, Kai |
| [Konferenzbeitrag] Der Spagat zwischen Genauigkeit und Aufwand bei der Bestimmung von PC-SAFT-Parametern Thermodynamik-Kolloquium Bochum 2015-10-05 - 2015-10-07, 2015 | Kaminski, Sebastian Bardow, André Leonhard, Kai |
| [Konferenzbeitrag] Vorhersage thermodynamischer Gleichgewichtskonstanten aus reaktiven Simulationen Thermodynamik-Kolloquium 2015 Bochum 2015-10-05 - 2015-10-07, 2015 | Döntgen, Malte Kopp, Wassja Alexander Przybylski-Freund, Marie-Dominique Kröger, Leif Christian Leonhard, Kai |
| [Konferenzbeitrag] COSMO-RS-based solvent selection for a reaction to 5-hydroxymethylfurfural 7. Green Solvents Conference Dresden 2015-10-19 - 2015-10-22, 2015 | Jens, Christian Blumenthal, Lena Palkovits, Regina Leonhard, Kai |
| [Konferenzbeitrag] Modeling and design of microgels switchable by cononsolvency Soft Smart Particles: Preparation and Applications Frankfurt am Main 2014-11-19 - 2014-11-19, 2015 | Keidel, Rico Horst Schwarz, Annett Leonhard, Kai Bardow, André Wortmann, Hannah et al. |
| [Konferenzbeitrag] An alternative fate of formyl: Formic acid as a combustion intermediate International Chemical Congress of Pacific Basin Societies 2015 Honolulu, HI 2015-12-15 - 2015-12-20, 2015 | Döntgen, Malte Kopp, Wassja Alexander Leonhard, Kai |
| [Konferenzbeitrag] Determination of reaction pathways, rates and transition states using reactive molecular dynamics simulations International Workshop on Molecular Modeling and Simulation Frankfurt am Main 2015-03-23 - 2015-03-24, 2015 | Döntgen, Malte Przybylski-Freund, Marie-Dominique Kröger, Leif Christian Kopp, Wassja Alexander Ismail, Ahmed E. et al. |
| [Konferenzbeitrag] COSMO-RS as basis for systematic selection of reaction route, solvens and processes: Application to fromic acid based reduction of CO2 to CO 4. COSMO-RS Symposium Bonn 2015-03-16 - 2015-03-17, 2015 | Jens, Christian Bardow, André Leonhard, Kai |
| [Konferenzbeitrag] Multi-scale structural modelling Joint Summer School of SFB 985 Aachen 2015-06-02 - 2015-06-03, 2015 | Leonhard, Kai |
| [Konferenzbeitrag] Integrated process concept for methylformate/dimethylcarbonate production using methanol as both CO2 capture medium and reactant 13. International Conference on Carbon Dioxide Utilization Singapore 2015-07-05 - 2015-07-09, 2015 | Jens, Christian Wiebe, Jens Bardow, André Leonhard, Kai |
| [Konferenzbeitrag] Integrated Screening of Extraction Processes and Solvents using a Robust and Accurate Shortcut Method 10. European Congress of Chemical Engineering Nice 2015-09-27 - 2015-10-01, 2015 | Redepenning, Christian Jens, Christian Scheffczyk, Jan David Leonhard, Kai Bardow, André et al. |
| [Fachzeitschriftenartikel] Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry The journal of chemical physics, 143 (21), 214306, 2015 [DOI: 10.1063/1.4936406] | Umer, Muhammad Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations Journal of chemical theory and computation, 11 (6), 2517-2524, 2015 [DOI: 10.1021/acs.jctc.5b00201] | Döntgen, Malte Przybylski-Freund, Marie-Dominique Kröger, Leif Christian Kopp, Wassja Alexander Ismail, Ahmed E. et al. |
| [Poster] Update of key reactions in the low-temperature oxidation chemistry of dimethyl ether andanalytic ignition delay times 7. European Combustion Meeting Budapest 2015-03-30 - 2015-04-02, 2015 | Döntgen, Malte Beeckmann, Joachim Lutz Leonhard, Kai Pitsch, Heinz Günter Klippenstein, Stephen J. |
| [Fachzeitschriftenartikel] High-pressure vapor-liquid equilibria of the second generation biofuel blends (2-methylfuran+iso-octane) and (2-methyltetrahydrofuran+di-n-butyl ether) : Experiments and PCP-SAFT modeling Fluid phase equilibria, 400, 95-102, 2015 [DOI: 10.1016/j.fluid.2015.05.002] | Liebergesell, Bastian Kaminski, Sebastian Pauls, C. de Loos, Th. W. Vlugt, T. J. H. et al. |
| [Fachzeitschriftenartikel] COSMO-3D : Incorporating Three-Dimensional Contact Information into the COSMO-SAC Model Industrial & engineering chemistry research, 54 (7), 2214-2226, 2015 [DOI: 10.1021/ie504285x] | Gutiérrez-Sevillano, J. J. Leonhard, Kai van der Eerden, J. P. J. M. Vlugt, T. J. H. Krooshof, Gerard J. P. (Corresponding author) |
| [Fachzeitschriftenartikel] Cononsolvency of mono- and di-alkyl N-substituted poly(acrylamide)s and poly(vinyl caprolactam) Polymer, 62 (7), 50-59, 2015 [DOI: 10.1016/j.polymer.2015.02.007] | Scherzinger, C. Balaceanu, A. Hofmann, C. H. (Corresponding author) Schwarz, Annett Leonhard, Kai et al. |
| [Poster] SAFT Modeling of high pressure vapor-liquid equilibria with a semi-predictive perturbed chain polar statistical associating fluid theory SAFT 2014 Tróia 2014-04-22 - 2014-04-24, 2014 | Kaminski, Sebastian Liebergesell, Bastian Pauls, C. de Loos, Theo W. Vlugt, Thijs J. H. et al. |
| [Poster] Modellierung der Co-Nichtlöslichkeit thermoresponsiver Oligomere in Mischungen aus Wasser und organischen Lösungsmitteln mit COSMO-RS Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014 | Leonhard, Kai Schwarz, Annett |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Systematic selection of storage molecule, solvents and process for the formic acid-based reduction of CO2 to CO Chemie Ingenieur Technik : CIT, 86 (9), P6.1, 2014 [DOI: 10.1002/cite.201450602] | Jens, Christian M. (Corresponding author) Leonhard, Kai Bardow, André |
| [Poster] COSMO-RS-based solvent selection for a reaction to 5- hydroxymethylfurfural utilizing an integrated extraction 7. Green Solvents Conference Dresden 2014-10-19 - 2014-10-22, 2014 | Jens, C. Blumenthal, L. Palkovits, Regina Leonhard, Kai |
| [Konferenzbeitrag] Theoretical methods for modeling and screening additives in separation processes 60. DECHEMA-Kolloquium Magdeburg 2014-02-27 - 2014-02-27, 2014 | Leonhard, Kai |
| [Konferenzbeitrag] Minimizing experimental effort for estimating PCP-SAFT parameters using quantum mechanically based predictions SAFT 2014 Tróia 2014-04-22 - 2014-04-24, 2014 | Kaminski, Sebastian Bardow, André Leonhard, Kai |
| [Konferenzbeitrag] Experimental and kinetic investigation of n-octanol 2. International Conference of the Cluster of Excellence "Tailor-Made Fuels from Bio-mass" Aachen 2014-06-16 - 2014-06-18, 2014 | Cai, L. Kopp, Wassja Alexander Leonhard, Kai Sarathy, M. |
| [Konferenzbeitrag] Second Generation Biofuels and Water : A Disregarded Problem? 27. European Symposium on Applied Thermodynamics Eindhoven 2014-09-06 - 2014-09-09, 2014 | Dechambre, Dominique Greiner, L. Leonhard, Kai Bardow, André |
| [Konferenzbeitrag] Reducing experimental effort for high-pressure VLE using predictive PCP-SAFT 27. European Symposium on Applied Thermodynamics Eindhoven 2014-07-06 - 2014-07-09, 2014 | Liebergesell, Bastian Kaminski, Sebastian Pauls, C. de Loos, Theo W. Vlugt, Thijs J. H. et al. |
| [Konferenzbeitrag] Reduktion des experimentellen Aufwandes zur Beschreibung von Hochdruck-VLE mittels semi-prädiktiver PCP-SAFT Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014 | Liebergesell, Bastian Kaminski, Sebastian Pauls, C. de Loos, Theo W. Vlugt, Thijs J. H. et al. |
| [Konferenzbeitrag] Analyse komplexer Reaktionsnetzwerke und Ermittlung kinetischer Daten aus reaktiven molekulardynamischen Simulationen Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014 | Kopp, A. Döntgen, Malte Przybylski-Freund, Marie-Dominique Kröger, Leif Christian Leonhard, Kai |
| [Konferenzbeitrag] COSMO-RS-based solvent selection for a reaction to 5-hydroxymethylfurfural utilizing and integrated extraction 7. Green solvents conference Dresden 2014-10-19 - 2014-10-22, 2014 | Jens, Christian Blumenthal, Lena Palkovits, Regina Leonhard, Kai |
| [Konferenzbeitrag] Automatisierte und Modellgestütze Charakterisierung von Flüssig-flüssig-Gleichgewichten Jahrestreffen der Fachgruppen Extraktion und Fluidverfahrenstechnik Fulda 2014-03-27 - 2014-03-28, 2014 | Dechambre, Dominique Wolff, Ludger Wolfgang Michael Pauls, Christoph Greiner, Lasse Leonhard, Kai et al. |
| [Poster] Reduktion des experimentellen Aufwandes zur Beschreibung von Hochdruck-VLE mittels semi-prädikativer PCP-SAFT Thermodynamik-Kolloquium 2014 Stuttgart 2014-09-22 - 2014-09-24, 2014 | Liebergesell, Bastian Kaminski, Sebastian Pauls, Christoph Leonhard, Kai de Loos, Theo W. et al. |
| [Poster] CIF-3 : Model-Based Fuel Design TMFB 2. International Conference Aachen 2014-06-16 - 2014-06-18, 2014 | Kaminski, Benjamin Lucien Bluhm, Kerstin Dahmen, Manuel Dechambre, Dominique Hechinger, Manuel et al. |
| [Beitrag zu einem Tagungsband] MD and COSMO-RS contact statistics for poly(N-isopropylacrylamide) in solvents The Physics of Soft and Biological Matter : Cambridge, UK, 14. -16. April, P.28, 2014 | Botan, Vitalie Schwarz, Annett Leonhard, Kai |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel, Poster] Biokraftstoffe der zweiten Generation und Wasser Chemie - Ingenieur - Technik, 86 (9), P1.10, 1361-1362, 2014 [DOI: 10.1002/cite.201450442] | Dechambre, Dominique Pauls, Christoph Greiner, Lasse Leonhard, Kai Bardow, André |
| [Fachzeitschriftenartikel] Cellulose and hemicellulose valorisation : an integrated challenge of catalysis and reaction engineering Energy & environmental science, 7 (9), 2803-2830, 2014 [DOI: 10.1039/c4ee01067a] | Delidovich, Irina Leonhard, Kai Palkovits, Regina (Corresponding author) |
| [Fachzeitschriftenartikel] The effect of O-methylated flayonoids and other co-metabolites on the crystallization and purification of artemisinin Journal of biotechnology, 171, 25-33, 2014 [DOI: 10.1016/j.jbiotec.2013.11.024] | Sebru, John O. Yamin, Peyman Leonhard, Kai Song, Lijiang Chemat, Smain et al. |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Towards Automated Characterisation of Liquid-Liquid Equilibria Fluid phase equilibria, 362, 328-334, 2014 [DOI: 10.1016/j.fluid.2013.10.048] | Dechambre, Dominique Pauls, Christoph Greiner, Lasse Leonhard, Kai Bardow, André (Corresponding author) |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] PC-SAFT Parameters from Ab-initio Calculations Fluid phase equilibria, 362 (Special issue), 41-50, 2013 [DOI: 10.1016/j.fluid.2013.08.037] | Umer, Muhammad Albers, Katja Sadowski, Gabriele Leonhard, Kai (Corresponding author) |
| [Poster] CIF-3: Model-Based Fuel Design 1. International Conference of the Cluster of Excellence "Tailor-made Fuels from Biomass" Aachen 2013-06-18 - 2013-06-20, 2013 | Yamin, P. Dechambre, D. Dahmen, M. Hechinger, M. Heger, S. et al. |
| [Konferenzbeitrag] Combustion Kinetics of Di-n-butylether and 2-Methyltetrahydrofuran as Examples 1. TMFB International Conference Aachen 2013-06-18 - 2013-06-20, 2013 | Sudholt, A. Lee, C. Kopp, Wassja Alexander Cai, L. Heufer, A. et al. |
| [Konferenzbeitrag] Biokraftstoffe der 2. Generation und Wasser : Automatisierte Untersuchung der Löslichkeiten Thermodynamik-Kolloquium 2013 Hamburg-Harburg 2013-10-07 - 2013-10-09, 2013 | Dechambre, Dominique Pirard, S. Pauls, C. Greiner, L. Leonhard, Kai et al. |
| [Beitrag zu einem Tagungsband, Poster] Systematische Auswahl von Produkten und Lösungsmitteln für Ameisensäure-basierte Speicher für CO und H2 Thermodynamik-Kolloquium 2013 : VDI-Expertenforum ; book of abstracts and posters ; 7. - 9. Oktober 2013, Ort: Technische Universität Hamburg-Harburg / organisiert durch die VDI-Gesellschaft Energie und Umwelt in Zsarbeit mit ProcessNet, 2013 | Jens, Christian Nowakowski, Kristina Behr, Arno Leonhard, Kai Bardow, André |
| [Abstract, Beitrag zu einem Tagungsband] MD- und COSMO-RS-Kontaktstatistik für Poly(N-isopropylacrylamid) in verschiedenen Lösungsmitteln Thermodynamik-Kolloquium 2013 : VDI-Expertenforum ; book of abstracts and posters ; 7. - 9. Oktober 2013, Ort: Technische Universität Hamburg-Harburg / organisiert durch die VDI-Gesellschaft Energie und Umwelt in Zsarbeit mit ProcessNet, 2013 | Schwarz, Annett Botan, Vitalie Leonhard, Kai |
| [Fachzeitschriftenartikel] An experimental and kinetic modelling study of n-butyl formate combustion Combustion and flame, 160 (12), 2680-2692, 2013 [DOI: 10.1016/j.combustflame.2013.06.012] | Vranckx, Stijn (Corresponding author) Beeckmann, Joachim Kopp, Wassja Alexander Lee, Changyoul Cai, Liming et al. |
| [Fachzeitschriftenartikel] Surface Tension Calculations by Means of a PCP-SAFT-DFT Formalism Using Equation of State Parameters from Quantum Mechanics Fluid phase equilibria, 356, 96-101, 2013 [DOI: 10.1016/j.fluid.2013.07.005] | von Müller, Alexander Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Hydrogen Abstraction from n-Butyl Formate by H. and HO.2 The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 117 (31), 6757-6770, 2013 [DOI: 10.1021/jp4063675] | Kopp, Wassja Alexander Langer, Raymond Tim Döntgen, Malte Leonhard, Kai (Corresponding author) |
| [Fachzeitschriftenartikel] Ab Initio Calculations of Thermochemical Properties of Methanol Clusters The journal of physical chemistry / A, Molecules, spectroscopy, kinetics, environment & general theory, 117 (7), 1569-1582, 2013 [DOI: 10.1021/jp308908j] | Umer, Muhammad Leonhard, Kai (Corresponding author) |
| [Buchbeitrag, Fachzeitschriftenartikel] Chiral separation by combining pertraction and preferential crystallization Chemical engineering and processing, 67 (SI), 80-88, 2012 [DOI: 10.1016/j.cep.2012.09.002] | Robl, Simone (Corresponding author) Gou, Linzhu Gere, Annamaria Sordo, Magdalena Lorenz, Heike et al. |
| [Poster] Ab-initio Calculations : a Source of PC-SAFT Parameters Industrial Use of Molecular Thermodynamics 2012 Lyon 2012-03-19 - 2012-03-20, 2012 | Leonhard, Kai Umer, M. Albers, K. Sadowski, G. |
| [Poster] First steps towards a quantitative modeling of the solvent influence on lignin fractionation Green Solvents for Synthesis Boppard 2012-10-08 - 2012-10-10, 2012 | Yamin, Peyman Leonhard, Kai |
| [Konferenzbeitrag] An Experimental and Kinetic Modelling Study of Butyl Formate Combustion 5. TMFB International Workshop Aachen 2012-06-06 - 2012-06-14, 2012 | Vranckx, S. Lee, C. Fernandes, R. Uygun, Y. Olivier, H. et al. |
| [Konferenzbeitrag] Ab-initio Rechnungen : eine Quelle für PC-SAFT Parameter Thermodynamik-Kolloquium 2012 Potsdam 2012-10-08 - 2012-10-10, 2012 | Leonhard, Kai Umer, M. Albers, K. Sadowski, G. |
| [Beitrag zu einem Tagungsband, Poster] Systematic Model-Based Design of Experiments for the Data-Reduction of Liquid-Liquid Equilibria Thermodynamik-Kolloquium, Potsdam : Oct 8-10, 2012 - together with ESAT, 2012 | Dechambre, Dominique Pauls, Christoph Leonhard, Kai Greiner, Lasse Bardow, André |
| [Poster] Hydrogen Abstraction by HO2 Radicals from Tetrahydrofuran 34. International Symposium on Combustion Warsaw 2012-07-29 - 2012-08-03, 2012 | Kopp, Wassja Alexander Leonhard, Kai |
| [Poster] Erste Schritte zur quantitativen Modellierung des Lösungsmitteleinflusses auf die Lignin-Spaltung ProcessNet-Jahrestagung und 30. DECHEMA-Jahrestagung der Biotechnologen 2012 : 10. - 13. September 2012, Kongresszentrum Karlsruhe, 2012 | Yamin, Peyman Leonhard, Kai |
| [Poster] Molecular Modeling for Fuel Design 5. TMFB International Workshop, Cluster of Excellence Tailor-Made Fuels from Biomass Aachen 2012-06-13 - 2012-06-14, 2012 | Yamin, Peyman Kopp, Wassja Alexander Schwarz, Annett Umer, Muhammad Leonhard, Kai |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel, Poster] Molekulare Optimierung von Lösungsmitteln für die Ameisensäure-Synthese zur Speicherung von CO2 und H2 Chemie - Ingenieur - Technik : CIT, 84 (8), 1280-1281, 2012 [DOI: 10.1002/cite.201250176] | Bardow, André (Corresponding author) Jens, Christian Nowakowski, Kristina Gertig, Christoph Udo Leonhard, Kai et al. |
| [Konferenzbeitrag] Application and Development of the COSMO-RS Model in the TMFB Cluster 5. TMFB International Workshop Aachen 2012-06-13 - 2012-06-14, 2012 | Isele-Holder, Rolf E. Yamin, Peyman Schwarz, Annett Ismail, Ahmed E. Leonhard, Kai |
| [Beitrag zu einem Tagungsband] Ab-initio Rechnungen : eine Quelle für PC-SAFT Parameter VDI-Thermodynamik-Kolloquium 4.10.-6.10. (2011), Frankfurt, 2012 | Leonhard, Kai Umer, Muhammad Albers, Katja Sadowski, Gabriele |
| [Fachzeitschriftenartikel] What is Wrong with Quantitative Structure-Property Relations Models Based on Three-Dimensional Descriptors? Journal of chemical information and modeling, 52 (8), 1984-1993, 2012 [DOI: 10.1021/ci300246m] | Hechinger, Manuel Leonhard, Kai Marquardt, Wolfgang |
| [Fachzeitschriftenartikel] On The Treatment Of Electrostatic Interactions Of Non-spherical Molecules In Equation Of State Models Soft materials, 10 (1-3, Special Issue), 80-104, 2012 [DOI: 10.1080/1539445X.2011.599701] | Korden, Stephan van Nhu, Nguyen Vrabec, Jadran Groß, Joachim Leonhard, Kai |
| [Konferenzbeitrag] Ab-initio Rechnungen : eine Quelle für PC-SAFT Parameter? Thermodynamik-Kolloquium 2011 Frankfurt am Main 2011-10-04 - 2011-10-06, 2011 | Leonhard, Kai Umer, M. Albers, K. Sadowski, G. |
| [Konferenzbeitrag] Modeling of Thermodynamic and Kinetic Fuel Properties 4. TMFB International Workshop Aachen 2011-05-24 - 2011-05-26, 2011 | Kopp, Wassja Alexander Leonhard, Kai |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Hydrogen Abstraction From N-Butyl Formate by H-Radicals [7th Mediterranean Combustion Symposium, MCS 7, 2011-09-11 - 2011-09-15, Chia Laguna, Italy], 11 Seiten, 2011 | Kopp, Wassja Alexander (Corresponding author) Leonhard, Kai |
| [Konferenzbeitrag] Combining pertraction through supported liquid membranes and crystallization to perform chiral separations 10. International Conference on Catalysis in Membrane Reactors Saint-Petersburg 2011-06-20 - 2011-06-24, 2011 | Robl, Simone Butka, Annamaria Pauls, Christoph Leonhard, Kai Bardow, André et al. |
| [Beitrag zu einem Tagungsband] Chiral separation by combination of liquid membranes and crystallisation 8th European Congress of Chemical Engeneering, September 26-29, 2011 Berlin, Germany, 2011 | Robl, Simone Butka, Annamaria Pauls, Christoph Gou, Linzhu Sordo, Magdalena et al. |
| [Poster] A novel concept for phase equilibria measurements of chiral systems using polarimetry and Raman spectroscopy 19. European Conference on Thermophysical Properties Thessaloniki 2011-08-28 - 2011-09-09, 2011 | Butka, Annamaria Pauls, Christoph Leonhard, Kai Bardow, André |
| [Poster] Enantioselective Separation by Liquid Membranes International Congress on Membranes and Membrane Processes Amsterdam 2011-07-23 - 2011-07-29, 2011 | Robl, Simone Sordo, Magdalena Butka, Annamaria Pauls, Christoph Leonhard, Kai et al. |
| [Poster] Ein neues Messkonzept zur Bestimmung von Phasengleichgewichten chiraler Gemische auf Basis von Polarimetrie und Raman-Spektroskopie Thermodynamik-Kolloquium 2011 Frankfurt am Main 2011-10-04 - 2011-10-06, 2011 | Butka, Annamaria Pauls, Christoph Leonhard, Kai Bardow, André |
| [Poster] Principal component analysis of dihedral angles as a criterion for the choice of conformations of flexible molecules Molecular Modeling of Thermophysical Properties - Science meets Engineering Dortmund 2011-09-15 - 2011-09-16, 2011 | Yamin, Peyman Leonhard, Kai Mokrushina, Arlt W. |
| [Buchbeitrag, Beitrag zu einem Tagungsband] The relationship between molecular structures and tribological properties of pure compounds for the design of synthetic fuels Society of Tribologists and Lubrication Engineers annual meeting & exhibition 2011 : Atlanta, Georgia, USA, 15 - 19 May 2011, 86-88, 2011 | Fatemi, Arshia Masuch, Kai Yamin, Peyman Leonhard, Kai Murrenhoff, Hubertus |
| [Fachzeitschriftenartikel] A COSMO-RS based QSPR model for the lubricity of biodiesel and petrodiesel components Lubrication science, 23 (6), 249-262, 2011 [DOI: 10.1002/ls.153] | Masuch, Kai Fatemi, Arshia Murrenhoff, Hubertus Leonhard, Kai |
| [Fachzeitschriftenartikel] Role of peroxy chemistry in the high-pressure ignition of n-butanol - Experiments and detailed kinetic modelling Combustion and flame, 158 (8), 1444-1455, 2011 [DOI: 10.1016/j.combustflame.2010.12.028] | Vranckx, Stijn Heufer, Karl Alexander Lee, C. Olivier, Herbert Schill, Leonhard et al. |
| [Fachzeitschriftenartikel] A hybrid process for chiral separation of compound-forming systems Chirality, 23 (2), 118-127, 2011 [DOI: 10.1002/chir.20886] | Gou, Linzhu Robl, Simone Leonhard, Kai Lorenz, Heike Sordo, Magdalena et al. |
| [Poster] SAFT Parameters from Quantum Chemical Calculations 20 Years of the SAFT Equation Barcelona 2010-09-19 - 2010-09-21, 2010 | Leonhard, Kai |
| [Poster] On the Choice of an Efficient Conformational Search Strategy in the Context of COSMO-RS Model Thermodynamik-Kolloquium 2010 Bayreuth 2010-10-04 - 2010-10-06, 2010 | Yamin, Peyman Isele-Holder, Rolf E. Leonhard, Kai |
| [Konferenzbeitrag] Treatment of Multipole-Shape Couplings in Predictive Equation of State Models : Molecular Modelling and Simulation of Industrial Applications Physical-Chemical Properties and Processes Würzburg 2010-03-22 - 2010-03-23, 2010 | Leonhard, Kai |
| [Fachzeitschriftenartikel] Solubility calculation of pharmaceutical compounds : A priori parameter estimation using quantum-chemistry Fluid phase equilibria, 299 (1), 161-170, 2010 [DOI: 10.1016/j.fluid.2010.09.025] | Cassens, Jan Ruether, Feelly Leonhard, Kai Sadowski, Gabriele |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Integrierter Prozess zur Trennung chiraler Systeme mit Verbindungsbildung Chemie - Ingenieur - Technik, 82 (9), 1398-1398, 2010 [DOI: 10.1002/cite.201050380] | Gou, Linzhu (Corresponding author) Lorenz, Heike Robl, Simone Leonhard, Kai Schaber, Karlheinz et al. |
| [Fachzeitschriftenartikel] Modelling cellulose solubilities in ionic liquids using COSMO-RS Green chemistry : GC, 12 (12), 2172-2181, 2010 [DOI: 10.1039/C0GC00200C] | Kahlen, Jens Masuch, Kai Leonhard, Kai |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Experimental investigation and theoretical prediction of the lubricity of biofuel components Fluid Power and Motion Control : (FPMC 2010) ; [the Fluid Power and Motion Control Symposium took place on 15 - 17 September 2010 ... at the University of Bath] / Centre for Power Transmission and Motion Control. Ed. by D. N. Johnston ..., 39-51, 2010 | Fatemi, Arshia Masuch, Kai Murrenhoff, Hubertus Leonhard, Kai |
| [Fachzeitschriftenartikel] Screening of new solvents for artemisinin extraction process using ab initio methodology Green chemistry : GC, 12 (2), 241-251, 2010 [DOI: 10.1039/b922001a] | Lapkin, Alexei Peters, Martina Greiner, Lasse Chemat, Smain Leonhard, Kai et al. |
| [Poster] CSIM: Combination of COSMO-RS and MC Simulations to Take Shape-interaction Coupling Effects into Account COSMO-RS Symposium Altenberg 2009-03-31 - 2009-04-01, 2009 | Kesselheim, S. Wolff, M. Leonhard, Kai |
| [Poster] A Comparison of Mixing Rules for the Combination of COSMO-RS with the Peng-Robinson Equation of State COSMO-RS Symposium Altenberg 2009-03-31 - 2009-04-01, 2009 | Leonhard, Kai Veverka, J. |
| [Konferenzbeitrag] QSPR Approach for Prediction of the Lubricity of Fuels 2.TMFB International Workshop Aachen 2009-06-24 - 2009-06-25, 2009 | Fatemi, Arshia Wohlers, A. Murrenhoff, H. Masuch, K. Leonhard, Kai |
| [Konferenzbeitrag] Predicting Solubilities of Cellulose in Ionic Liquids with COSMO-RS 2. TMFB International Workshop Aachen 2009-06-24 - 2009-06-25, 2009 | Masuch, K. Kahlen, Jens Leonhard, Kai |
| [Konferenzbeitrag] Rational Solvent Selection for the Processing of Biofeedstocks 2. TMFB International Workshop Aachen 2009-06-24 - 2009-06-25, 2009 | Kohlmann, Christina Peters, Martina Zhao, Bin Greiner, Lasse Leonhard, Kai |
| [Konferenzbeitrag] Solubility Calculation of Pharmaceuticals Using Quantum-Chemical Calculations 24. ESAT European Symposium on Applied Thermodynamics Santiago de Compostela 2009-06-27 - 2009-07-01, 2009 | Cassens, Jan Ruether, Feelly Leonhard, Kai Sadowski, Gabriele |
| [Konferenzbeitrag] Orientational Effects of Multipoles on Simple Fluids 24. ESAT European Symposium On Applied Thermodynamics Santiago de Compostela 2009-06-27 - 2009-07-01, 2009 | Korden, Stephan van Nhu, Nguyen Vrabec, Jadran Aures, Alexander Gross, Joachim et al. |
| [Konferenzbeitrag] Modellierung von Löslichkeiten pharmazeutischer Substanzen unter Anwendung quantenchemischer Berechnungen VDI-Thermodynamik-Kolloquium Berlin 2009-10-05 - 2009-10-07, 2009 | Cassens, Jan Rüther, F. Leonhard, Kai Sadowski, G. |
| [Konferenzbeitrag] Einfluß der Orientierung zwischen Multipolen und Molekülgeometrie auf die Eigenschaften von Flüssigkeiten VDI Thermodynamik Kolloquium Berlin 2009-10-05 - 2009-10-07, 2009 | Leonhard, Kai van Nhu, Nguyen Korden, Stephan Vrabec, Jadran Gross, Joachim |
| [Konferenzbeitrag, Beitrag zu einem Tagungsband] QSPR approach for prediction of lubricity of fuels 2. TMFB (Tailor-Made Fuels from Biomass)International Workshop : 24th-25th June 2009, Aachen, Germany, 29 Folien, 2009 | Fatemi, Arshia Masuch, Kai Wohlers, Alexander Murrenhoff, Hubertus Leonhard, Kai |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Vorhersage von Thermodynamischen Fluideigenschaften aus Molekularen Modellen für die Biomasseauflösung zur Kraftstoffgewinnung Chemie - Ingenieur - Technik : CIT, 81 (8), 1203-1203, 2009 [DOI: 10.1002/cite.200950307] | Masuch, Kai (Corresponding author) Leonhard, Kai |
| [Fachzeitschriftenartikel] A comparison of mixing rules for the combination of COSMO-RS and the Peng-Robinson equation of state Fluid phase equilibria, 275 (2), 105-115, 2009 [DOI: 10.1016/j.fluid.2008.09.016] | Leonhard, Kai Veverka, Jan Lucas, Klaus |
| [Beitrag zu einem Tagungsband] Utilization of quantum mechanically determined molecular properties in predictive equations of state Fachtagung AEM, 21.-23. März, 2009 | Leonhard, Kai Singh, Mahendra Nguyen, Van Nhu Lucas, Klaus |
| [Konferenzbeitrag] Calculation of Pure Compound Equation of State Parameters from Quantum Mechanics 23. European symposium on applied thermodynamics Cannes 2008-05-29 - 2008-06-01, 2008 | Korden, Stephan van Nhu, Nguyen Scharfenort, U. Leonhard, Kai |
| [Konferenzbeitrag] CIF-2 : Physical and Chemical Property Modelling 1. TMFB International Workshop Aachen 2009-06-25 - 2009-06-26, 2008 | Leonhard, Kai |
| [Konferenzbeitrag] Nutzung quantenmechanisch berechneter Moleküleigenschaften in prädiktiven Zustandsgleichungen: Viskosität VDI-Thermodynamik-Kolloquium Erlangen 2008-09-24 - 2008-09-26, 2008 | Leonhard, Kai Breuer, T. Deiters, Ulrich K. Quinoes-Cisneros, S. E. Gross, J. |
| [Fachzeitschriftenartikel] Illustrating computational solvent screening: Prediction of standard Gibbs energies of reaction in solution AIChE journal, 54 (10), 2729-2734, 2008 [DOI: 10.1002/aic.11581] | Peters, Martina Greiner, Lasse Leonhard, Kai |
| [Fachzeitschriftenartikel] Quantum mechanically based estimation of perturbed-chain polar statistical associating fluid theory parameters for analyzing their physical significance and predicting properties The journal of physical chemistry / B, Condensed matter, materials, surfaces, interfaces & biophysical chemistry, 112 (18), 5693 -5701, 2008 [DOI: 10.1021/jp7105742] | van Nhu, Nguyen Singh, Mahendra Leonhard, Kai |
| [Poster] Validation of the COSMO-RS Electrostatics by Monte Carlo Simulations 11. International Conference on Properties and Phase Equilibria for Product and Process Design Hersonissos, Crete 2007-05-20 - 2007-05-25, 2007 | Klamt, A. Leonhard, Kai |
| [Konferenzbeitrag] Nutzung quantenmechanisch berechneter Moleküleigenschaften in prädiktiven Zustandsgleichungen VDI-Thermodynamik-Kolloquium Rostock 2007-10-08 - 2007-10-10, 2007 | Leonhard, Kai Singh, M. Nguyen, V. N. Lucas, K. |
| [Fachzeitschriftenartikel] Making equation of state models predictive - part 3: Improved treatment of multipolar interactions in a PC-SAFT based equation of state The journal of physical chemistry / C, 111 (43), 15533-15543, 2007 [DOI: 10.1021/jp0726081] | Leonhard, Kai van Nhu, Nguyen Lucas, Klaus |
| [Buchbeitrag, Beitrag zu einem Tagungsband] Utilization of quantum mechanically determined molecular properties in predictive equations of state [2007 AIChE annual meeting, 2007-11-04 - 2007-11-09, Salt Lake City, Utah, USA], 2007 | Leonhard, Kai Singh, Mahendra Nguyen, Van Nhu Lucas, Klaus |
| [Fachzeitschriftenartikel] Making equation of state models predictive Part 2: An improved PCP-SAFT equation of state Fluid phase equilibria, 258 (1), 41-50, 2007 [DOI: 10.1016/j.fluid.2007.05.019] | Leonhard, Kai Nguyen, Van Nhu Lucas, Klaus |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Validation of the COSMO-RS electrostatics by Monte Carlo simulations Fluid phase equilibria, 261 (1/2), 162-167, 2007 [DOI: 10.1016/j.fluid.2007.06.027] | Klamt, Andreas (Corresponding author) Leonhard, Kai |
| [Fachzeitschriftenartikel] Making equation of state models predictive Part 1: Quantum chemical computation of molecular properties Fluid phase equilibria, 258 (1), 16-28, 2007 [DOI: 10.1016/j.fluid.2007.05.021] | Singh, Mahendra Leonhard, Kai Lucas, Klaus |
| [Konferenzbeitrag] Generalisierte Van der Waals-Theorie: Nutzung der Quantenmechanik in den PC(P)-SAFT-, BACKONE- und BACKPF-Zustandsgleichungen VDI-Thermodynamik-Kolloquium Dortmund 2006-10-05 - 2006-10-06, 2006 | Leonhard, Kai Lucas, K. Nguyen, V. N. Singh, M. |
| [Fachzeitschriftenartikel] Three-dimensional lattice Monte Carlo simulations of model proteins : IV. proteins at an oil-water interface Langmuir : the ACS journal of surfaces and colloids, 22 (7), 3265-3272, 2006 [DOI: 10.1021/la052535h] | Leonhard, Kai Prausnitz, John M. Radke, Clayton J. |
| [Buchbeitrag] Correlation of the solubility of low-volatile organic compounds in near- and supercritical fluids based on an accurate equation of state Supercritical fluids as solvents and reaction media / ed. by G. Brunner, 2004 [DOI: 10.1016/B978-044451574-2/50010-9] | Kraska, Th. Leonhard, Kai Jurtzik, J. Tuma, D. Schneider, G. M. |
| [Fachzeitschriftenartikel] Solvent-amino acid interaction energies in three-dimensional-lattice Monte Carlo simulations of a model 27-mer protein: Folding thermodynamics and kinetics Protein science : PS, 13 (2), 358-369, 2004 [DOI: 10.1110/ps.03198204] | Leonhard, Kai Prausnitz, John M. Radke, Clayton J. (Corresponding author) |
| [Konferenzbeitrag] Kombination einer volumentranslatierten Peng-Robinson-Zustandsgleichung mit COSMO-RS VDI-Thermodynamik-Kolloquium Wittenberg 2004-09-27 - 2004-09-28, 2004 | Leonhard, Kai Heggen, Roland Lucas, Klaus |
| [Konferenzbeitrag] Protein Aggregation and Adsorption at the Oil/Water Interface: Role of Interaction Energies in 3D-Lattice Dynamic MC Simulations 225. National Meeting of the American Chemical Society New Orleans 2003-03-23 - 2003-03-27, 2003 | Leonhard, Kai |
| [Fachzeitschriftenartikel] 3D-Lattice Monte Carlo simulations of model proteins. Size effects on folding thermodynamics and kinetics Biophysical chemistry : BPC, 106 (1), 81-89, 2003 [DOI: 10.1016/S0301-4622(03)00185-6] | Leonhard, Kai Prausnitz, John M. Radke, Clayton J. |
| [Fachzeitschriftenartikel] Solvent-amino acid interaction energies in 3-D-lattice MC simulations of model proteins. Aggregation thermodynamics and kinetics Physical chemistry, chemical physics : PCCP, 23 (5), 5291-5299, 2003 [DOI: 10.1039/B305414D] | Leonhard, Kai Prausnitz, John M. Radke, Clayton J. |
| [Konferenzbeitrag] Correlation of the Solubility of Low-volatile Organic Compounds in Near- and Supercritical fluids XIV International conference on the chemical thermodynamic St-Petersburg 2002-07-01 - 2002-07-05, 2002 | Kraska, T. Leonhard, Kai Tuma, D. Schneider, G. M. |
| [Fachzeitschriftenartikel] Correlation of the solubility of low-volatile organic compounds in near- and supercritical fluids. Part I: applications to adamantane and β-carotene The journal of supercritical fluids, 23 (3), PII S0896-8446(02)00003-7, 2002 [DOI: 10.1016/S0896-8446(02)00003-7] | Kraska, Thomas (Corresponding author) Leonhard, Kai Tuma, Dirk Schneider, Gerhard M. |
| [Fachzeitschriftenartikel] Monte Carlo simulations of nitrogen using an ab initio potential Molecular physics : MP, 100 (15), 2571-2585, 2002 [DOI: 10.1080/00268970110118303] | Leonhard, Kai Deiters, Ulrich K. |
| [Beitrag zu einem Tagungsband, Fachzeitschriftenartikel] Correlation of the solubility of low-volatile organic compounds in near and supercritical fluids: Part II. Applications to Disperse Red 60 and two disubstituted anthraquinones Fluid phase equilibria, 194/197, 469-482, 2002 [DOI: 10.1016/S0378-3812(01)00652-5] | Kraska, Thomas Leonhard, Kai Tuma, Dirk Schneider, Gerhard M. |
| [Konferenzbeitrag] Correlation of the Solubility of Low-volatile Organic Compounds in near- and Supercritical Fluids: Applications to Adamantane and Beta-Carotene 2. International Meeting on High Pressure Chemical Engineering Hamburg 2001-03-07 - 2001-03-09, 2001 | Kraska, T. Leonhard, Kai Tuma, D. Schneider, G. M. |
| [Poster] Ab initio Monte Carlo Simulations of Neon and Argon Modern Methods and Algorithms of Quantum Chemistry Winterschool at Forschungszentrum Jülich Jülich 2000-02-21 - 2000-02-25, 2000 | Leonhard, Kai Kraska, T. Deiters, Ulrich K. |
| [Konferenzbeitrag] Simple and Physically-based Equations of State 14. Symposium on Thermophysical Properties Boulder, CO 2000-06-25 - 2000-06-30, 2000 | Yelash, L. V. Leonhard, Kai Kraska, K. |
| [Fachzeitschriftenartikel] Monte Carlo simulations of neon and argon using ab initio potentials Molecular physics : MP, 98 (20), 1603-1616, 2000 [DOI: 10.1080/00268970009483367] | Leonhard, Kai Deiters, U. K. (Corresponding author) |
| [Buchbeitrag] Experiments? : No, thank you! Chemical thermodynamics / ed. by Trevor Letcher; foreword by W. A. Wakeham, 187-195, 1999 | Deiters, Ulrich K. Hloucha, Matthias Leonhard, Kai |
| [Fachzeitschriftenartikel] An equation of state describing the critical region: extension to high pressure The journal of supercritical fluids, 16 (1), 1-10, 1999 [DOI: 10.1016/S0896-8446(99)00017-0] | Leonhard, Kai Kraska, T. (Corresponding author) |