Leonhard, Kai Urheberrecht: © Lehrstuhl fuer Technische Thermodynamik der RWTH Aachen

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

Kontakt

WorkPhone
Telefon: +49 241 80 98174
 

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)