Person
Dr.-Ing.Wassja Kopp
Lehrstuhl für Technische Thermodynamik und Institut für Thermodynamik
Modellierung und Design molekularer Systeme
Adresse
Gebäude: 1300
Raum: 216
Schinkelstraße 8
52062 Aachen
Publikationen
| Quelle | Autor(en) |
|---|---|
| [Fachzeitschriftenartikel] Thermal decomposition of 1-ethyl-3-methylimidazolium acetate Journal of molecular liquids, 390, Part B, 123093, 2023 [DOI: 10.1016/j.molliq.2023.123093] | Zaitsau, Dzmitry H. Papusha, Maxim Kopp, Wassja Alexander Leonhard, Kai (Corresponding author) |
| [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. |
| [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 |
| [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] 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) |
| [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 Alexander 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. |
| [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. |
| [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 |
| [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) |
| [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 |
| [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 |
| [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. |
| [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. |
| [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. |
| [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) |
| [Bachelorarbeit] Isomerization and beta-scission of ethyl propionate radicals, 2019 [DOI: 10.18154/RWTH-2021-09171] | Al-Khatib, Mohamed Kopp, Wassja Alexander (Consultant) |
| [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. |
| [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] 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 |
| [Doktorarbeit] Coupled large-amplitude motions in oxygenated biofuel candidates, 2018 [DOI: 10.18154/RWTH-2018-229605] | Kopp, Wassja Alexander |
| [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 |
| [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) |
| [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. |
| [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. |
| [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. |
| [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. |
| [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] 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) |
| [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. |
| [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] 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] 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. |
| [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) |
| [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. |
| [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] 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] 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] 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] 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. |
| [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. |
| [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] 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. |
| [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] 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) |
| [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. |
| [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] 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 |
| [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 |
| [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. |