مقاله‌های دارای تعهدات انتشار عمومی - Wassja A. Koppبیشتر بدانید
جای دیگری دردسترس نیست: ۷
A comprehensive experimental and kinetic modeling study of butanone
U Burke, J Beeckmann, WA Kopp, Y Uygun, H Olivier, K Leonhard, ...
Combustion and Flame 168, 296-309, 2016
تعهدات: German Research Foundation
Efficient yet accurate approximations for ab initio calculations of alcohol cluster thermochemistry
M Umer, WA Kopp, K Leonhard
The Journal of Chemical Physics 143 (21), 2015
تعهدات: German Research Foundation
Efficient reaction space exploration with ChemTraYzer-TAD
L Krep, IS Roy, W Kopp, F Schmalz, C Huang, K Leonhard
Journal of Chemical Information and Modeling 62 (4), 890-902, 2022
تعهدات: Federal Ministry of Education and Research, Germany
DISSOLVE: Database of ionic solutes’ solvation free energies
T Nevolianis, M Baumann, N Viswanathan, WA Kopp, K Leonhard
Fluid Phase Equilibria 571, 113801, 2023
تعهدات: German Research Foundation
General formulation of rovibrational kinetic energy operators and matrix elements in internal bond-angle coordinates using factorized Jacobians
WA Kopp, K Leonhard
The Journal of Chemical Physics 145 (23), 2016
تعهدات: German Research Foundation
Influence of oxygen atoms and ring strain on the low-temperature oxidation pathways of 1, 3-dioxolane
IS Roy, M Döntgen, C Huang, W Kopp, K Leonhard
The Journal of Physical Chemistry A 127 (13), 2992-2999, 2023
تعهدات: German Research Foundation
Improved modeling of anharmonicity for furan microsolvation
WA Kopp, ML Mödden, N Viswanathan, G Rath, K Leonhard
Physical Chemistry Chemical Physics 25 (16), 11316-11323, 2023
تعهدات: German Research Foundation, European Commission
جای دیگری دردسترس است: ۲۰
Automated discovery of reaction pathways, rate constants, and transition states using reactive molecular dynamics simulations
M Döntgen, MD Przybylski-Freund, LC Kröger, WA Kopp, AE Ismail, ...
Journal of chemical theory and computation 11 (6), 2517-2524, 2015
تعهدات: German Research Foundation
Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism
S Jacobs, M Döntgen, ABS Alquaity, WA Kopp, LC Kröger, U Burke, ...
Combustion and Flame 205, 522-533, 2019
تعهدات: Science Foundation Ireland, Federal Ministry of Education and Research, Germany
Prediction of chain propagation rate constants of polymerization reactions in aqueous NIPAM/BIS and VCL/BIS systems
LC Kröger, WA Kopp, K Leonhard
The Journal of Physical Chemistry B 121 (13), 2887-2895, 2017
تعهدات: German Research Foundation
Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions
WA Kopp, LC Kröger, M Döntgen, S Jacobs, U Burke, HJ Curran, ...
Combustion and Flame 189, 433-442, 2018
تعهدات: German Research Foundation
The furan microsolvation blind challenge for quantum chemical methods: First steps
HC Gottschalk, A Poblotzki, MA Suhm, MM Al-Mogren, J Antony, AA Auer, ...
The Journal of Chemical Physics 148 (1), 2018
تعهدات: German Research Foundation, European Commission
Automated chemical kinetic modeling via hybrid reactive molecular dynamics and quantum chemistry simulations
M Döntgen, F Schmalz, WA Kopp, LC Kröger, K Leonhard
Journal of chemical information and modeling 58 (7), 1343-1355, 2018
تعهدات: German Research Foundation
The first microsolvation step for furans: New experiments and benchmarking strategies
HC Gottschalk, A Poblotzki, M Fatima, DA Obenchain, C Pérez, J Antony, ...
The Journal of Chemical Physics 152 (16), 2020
تعهدات: German Research Foundation
Assessing statistical uncertainties of rare events in reactive molecular dynamics simulations
LC Kröger, WA Kopp, M Döntgen, K Leonhard
Journal of Chemical Theory and Computation 13 (9), 3955-3960, 2017
تعهدات: German Research Foundation
Ab initio kinetics predictions for H-atom abstraction from diethoxymethane by hydrogen, methyl, and ethyl radicals and the subsequent unimolecular reactions
LC Kröger, M Döntgen, D Firaha, WA Kopp, K Leonhard
Proceedings of the Combustion Institute 37 (1), 275-282, 2019
تعهدات: German Research Foundation
Ab initio kinetics predictions for H-atom abstraction from 2-butanone by H˙ and C˙ H3 and the subsequent unimolecular reactions
WA Kopp, U Burke, M Döntgen, LC Kröger, H Minwegen, KA Heufer, ...
Proceedings of the Combustion Institute 36 (1), 203-210, 2017
تعهدات: German Research Foundation
Exploring the Chemistry of Low‐Temperature Ignition by Pressure‐Accelerated Dynamics
L Krep, WA Kopp, LC Kröger, M Döntgen, K Leonhard
ChemSystemsChem 2 (4), e1900043, 2020
تعهدات: German Research Foundation
Correcting rate constants from anharmonic molecular dynamics for quantum effects
F Schmalz, WA Kopp, LC Kröger, K Leonhard
ACS omega 5 (5), 2242-2253, 2020
تعهدات: German Research Foundation, European Commission
The first HyDRA challenge for computational vibrational spectroscopy
TL Fischer, M Bödecker, SM Schweer, J Dupont, V Lepère, ...
Physical Chemistry Chemical Physics 25 (33), 22089-22102, 2023
تعهدات: German Research Foundation, Department of Science & Technology, India …
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