Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

Döntgen, Malte; Przybylski-Freund, Marie-Dominique; Kröger, Leif C.; Kopp, Wassja A.; Ismail, Ahmed E.; Leonhard, Kai

doi:10.1021/acs.jctc.5b00201

Cited by 308Advanced Physical and Chemical Molecular InteractionsAdvanced Combustion Engine TechnologiesAdvanced Chemical Physics Studies

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

Open access

Döntgen, Malte, Przybylski-Freund, Marie-Dominique, Kröger, Leif C., Kopp, Wassja A., Ismail, Ahmed E., Leonhard, Kai·2015·Journal of Chemical Theory and Computation

DOI 10.1021/acs.jctc.5b00201

Open this paper in CoChat — free account

Abstract

We provide a methodology for deducing quantitative reaction models from reactive molecular dynamics simulations by identifying, quantifying, and evaluating elementary reactions of classical trajectories. Simulations of the inception stage of methane oxidation are used to demonstrate our methodology. The agreement of pathways and rates with available literature data reveals the potential of reactive molecular dynamics studies for developing quantitative reaction models.

Integrity signals

Registry

Crossref · 10.1021/acs.jctc.5b00201

Cites

52 of 52 references verified0 citation errors · 0 not checkable

Statistics

Recomputing p-values needs the paper’s full text.

Claims the paper makes

We couldn’t retrieve this paper’s full text, so its claims and self-check weren’t run. The registry and citation checks still apply.

Claims other papers make about this one

Each is checked against this paper’s own text: does it say what the citing paper says it does?

Rate constants can be derived from molecular dynamics, as reported for individual reactions and for reaction networks.
“Molecular dynamics-based GARD is envisaged, among other directions, as involving network kinetics simulations, in which the rate constants are derived from molecular dynamics, as reported for individual reactions [260,265,266], as well as for reaction networks [267].”
From Systems protobiology: origin of life in lipid catalytic networks (2018) · cites this paper as [267]

Fast Parallel Algorithms for Short-Range Molecular Dynamics
Plimpton, S. (1995) · Journal of Computational Physics · doi:10.1006/jcph.1995.1039 · Cited by 44,721 · see citing works
Canonical dynamics: Equilibrium phase-space distributions
Hoover, W. G. (1985) · Physical Review A · doi:10.1103/physreva.31.1695 · Cited by 23,453 · see citing works
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
Henkelman, G., Uberuaga, B. P., & Jónsson, H. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1329672 · Cited by 21,576 · see citing works
A unified formulation of the constant temperature molecular dynamics methods
Nosé, S. (1984) · The Journal of Chemical Physics · doi:10.1063/1.447334 · Cited by 17,163 · see citing works
Open Babel: An open chemical toolbox
O'Boyle, N. M., Banck, M. S., James, C. A. J., Morley, C., Vandermeersch, T., & Hutchison, G. R. (2011) · Journal of Cheminformatics · doi:10.1186/1758-2946-3-33 · Cited by 10,705 · see citing works
P ACKMOL : A package for building initial configurations for molecular dynamics simulations
Martı́nez, L., Andrade, R., Birgin, E. G., & Martínez, J. M. (2009) · Journal of Computational Chemistry · doi:10.1002/jcc.21224 · Cited by 9,856 · see citing works
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
Henkelman, G., & Jónsson, H. (2000) · The Journal of Chemical Physics · doi:10.1063/1.1323224 · Cited by 9,496 · see citing works
SMILES, a chemical language and information system. 1. Introduction to methodology and encoding rules
Weininger, D. (1988) · Journal of Chemical Information and Computer Sciences · doi:10.1021/ci00057a005 · Cited by 7,436 · see citing works
ReaxFF: A Reactive Force Field for Hydrocarbons
van Duin, A. V., Dasgupta, S., Lorant, F., & Goddard, W. (2001) · The Journal of Physical Chemistry A · doi:10.1021/jp004368u · Cited by 6,104 · see citing works
ReaxFF Reactive Force Field for Molecular Dynamics Simulations of Hydrocarbon Oxidation
Chenoweth, K., van Duin, A. C. T., & Goddard, W. A. (2008) · The Journal of Physical Chemistry A · doi:10.1021/jp709896w · Cited by 2,709 · see citing works
Evaluated Kinetic Data for Combustion Modelling
Baulch, D. L., Cobos, C. J., Cox, R. A., Esser, C., Frank, P., Just, T., Kerr, J. A., Pilling, M. J., Troe, J. H., Walker, R. W., et al. (1992) · Journal of Physical and Chemical Reference Data · doi:10.1063/1.555908 · Cited by 2,077 · see citing works
Metadynamics: a method to simulate rare events and reconstruct the free energy in biophysics, chemistry and material science
Laio, A., & Gervasio, F. L. (2008) · Reports on Progress in Physics · doi:10.1088/0034-4885/71/12/126601 · Cited by 1,619 · see citing works
Additivity rules for the estimation of thermochemical properties
Benson, S. W., Cruickshank, F. R., Golden, D. M., Haugen, G. R., O’Neal, H. E., RODGERS, A. S., Shaw, R., & Walsh, R. (1969) · Chemical Reviews · doi:10.1021/cr60259a002 · Cited by 1,433 · see citing works
Variational transition-state theory
Truhlar, D. G., & Garrett, B. C. (1980) · Accounts of Chemical Research · doi:10.1021/ar50156a002 · Cited by 1,329 · see citing works
Variational Transition State Theory
Truhlar, D. G., & Garrett, B. C. (1984) · Annual Review of Physical Chemistry · doi:10.1146/annurev.pc.35.100184.001111 · Cited by 911 · see citing works
Thermochemical Kinetics: Methods for the Estimation of Thermochemical Data and Rate Parameters
Benson, S. W. (1976) · CERN Document Server (European Organization for Nuclear Research) · Cited by 615 · see citing works
Discovering chemistry with an ab initio nanoreactor
Wang, L., Titov, A., McGibbon, R. T., Liu, F., Pande, V. S., & Martı́nez, T. J. (2014) · Nature Chemistry · doi:10.1038/nchem.2099 · Cited by 423 · see citing works
Discussion on “the radiation theory of chemical action”
Lindemann, F. A., Arrhenius, S. A., Langmuir, I., Dhar, N. R., Perrin, J., & Lewis, W. C. (1922) · Transactions of the Faraday Society · doi:10.1039/tf9221700598 · Cited by 414 · see citing works
'Green' reversible addition-fragmentation chain-transfer (RAFT) polymerization
Semsarilar, M., & Perrier, S. (2010) · Nature Chemistry · doi:10.1038/nchem.853 · Cited by 316 · see citing works
Comprehensive reaction mechanism for n-butanol pyrolysis and combustion
Harper, M. R., Geem, K. M. V., Pyl, S. P., Marin, G. B., & Green, W. H. (2010) · Combustion and Flame · doi:10.1016/j.combustflame.2010.06.002 · Cited by 275 · see citing works
Mechanism of Brønsted acid-catalyzed conversion of carbohydrates
Yang, G., Pidko, E. A., & Hensen, E. J. M. (2012) · Journal of Catalysis · doi:10.1016/j.jcat.2012.08.002 · Cited by 271 · see citing works
Initiation Mechanisms and Kinetics of Pyrolysis and Combustion of JP-10 Hydrocarbon Jet Fuel
Chenoweth, K., van Duin, A. C. T., Dasgupta, S., & Goddard, W. A. (2009) · The Journal of Physical Chemistry A · doi:10.1021/jp8081479 · Cited by 257 · see citing works
Location of Energy Barriers. II. Correlation with Barrier Height
Mok, M. H., & Polanyi, J. C. (1969) · The Journal of Chemical Physics · doi:10.1063/1.1672195 · Cited by 183 · see citing works
ReaxFF Molecular Dynamics Simulations of Oxidation of Toluene at High Temperatures
Cheng, X., Wang, Q., Li, J., Wang, J. B., & Li, X. (2012) · The Journal of Physical Chemistry A · doi:10.1021/jp304040q · Cited by 163 · see citing works
Decomposition of Condensed Phase Energetic Materials: Interplay between Uni- and Bimolecular Mechanisms
Furman, D., Kosloff, R., Dubnikova, F., Zybin, S. V., Goddard, W. A., Rom, N., Hirshberg, B., & Zeiri, Y. (2014) · Journal of the American Chemical Society · doi:10.1021/ja410020f · Cited by 162 · see citing works
Rate constants for H + CH4, CH3 + H2, and CH4 dissociation at high temperature
Sutherland, J. W., Su, M. ‐., & Michael, J. V. (2001) · International Journal of Chemical Kinetics · doi:10.1002/kin.1064 · Cited by 148 · see citing works
Complex Chemical Reaction Networks from Heuristics-Aided Quantum Chemistry
Rappoport, D., Galvin, C. J., Zubarev, D. Y., & Aspuru‐Guzik, A. (2014) · Journal of Chemical Theory and Computation · doi:10.1021/ct401004r · Cited by 144 · see citing works
Interpolated variational transition state theory and tunneling calculations of the rate constant of the reaction OH+CH4 at 223–2400 K
Melissas, V. S., & Truhlar, D. G. (1993) · The Journal of Chemical Physics · doi:10.1063/1.465401 · Cited by 135 · see citing works
A space–time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
Nakano, A. (2007) · Computer Physics Communications · doi:10.1016/j.cpc.2007.09.011 · Cited by 134 · see citing works
The reversible addition‐fragmentation chain transfer process and the strength and limitations of modeling: Comment on “the magnitude of the fragmentation rate coefficient”
Barner‐Kowollik, C., Coote, M. L., Davis, T. P., Radom, L., & Vana, P. (2003) · Journal of Polymer Science Part A Polymer Chemistry · doi:10.1002/pola.10854 · Cited by 134 · see citing works
The intrinsic mechanism of methane oxidation under explosion condition: A combined ReaxFF and DFT study
He, Z., Li, X., Liu, L., & Zhu, W. (2014) · Fuel · doi:10.1016/j.fuel.2014.01.070 · Cited by 134 · see citing works
A Reactive Molecular Dynamics Study of n-Heptane Pyrolysis at High Temperature
Ding, J., Zhang, L., Zhang, Y., & Han, K. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp311498u · Cited by 128 · see citing works
Comparison of ReaxFF, DFTB, and DFT for Phenolic Pyrolysis. 1. Molecular Dynamics Simulations
Qi, T., Bauschlicher, C. W., Lawson, J. W., Desai, T. G., & Reed, E. J. (2013) · The Journal of Physical Chemistry A · doi:10.1021/jp4081096 · Cited by 119 · see citing works
Mechanism and Kinetics for the Initial Steps of Pyrolysis and Combustion of 1,6-Dicyclopropane-2,4-hexyne from ReaxFF Reactive Dynamics
Liu, L., Bai, C., Sun, H., & Goddard, W. A. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp110435p · Cited by 119 · see citing works
Reactive Molecular Dynamics Study on the First Steps of DNA Damage by Free Hydroxyl Radicals
Abolfath, R., van Duin, A. C. T., & Brabec, T. (2011) · The Journal of Physical Chemistry A · doi:10.1021/jp204894m · Cited by 117 · see citing works
Reflected Shock Tube Studies of High-Temperature Rate Constants for OH + CH4→ CH3+ H2O and CH3+ NO2→ CH3O + NO
Srinivasan, N. K., Su, M. ‐., Sutherland, J. W., & Michael, J. V. (2005) · The Journal of Physical Chemistry A · doi:10.1021/jp040679j · Cited by 97 · see citing works
Computational Study of the Kinetics of Hydrogen Abstraction from Fluoromethanes by the Hydroxyl Radical
Schwartz, M., Marshall, P., Berry, R., Ehlers, C. J., & Petersson, G. A. (1998) · The Journal of Physical Chemistry A · doi:10.1021/jp9822891 · Cited by 88 · see citing works
Detailed modeling of soot formation in a partially stirred plug flow reactor
Balthasar, M., Mauß, F., Knobel, A., & Kraft, M. (2002) · Combustion and Flame · doi:10.1016/s0010-2180(01)00344-3 · Cited by 82 · see citing works
Oxygenate, oxyalkyl and alkoxycarbonyl thermochemistry and rates for hydrogen abstraction from oxygenates
Sumathi, R., & Green, W. H. (2003) · Physical Chemistry Chemical Physics · doi:10.1039/b307050f · Cited by 78 · see citing works
ReaxFF-molecular dynamics simulations of non-oxidative and non-catalyzed thermal decomposition of methane at high temperatures
Lümmen, N. (2010) · Physical Chemistry Chemical Physics · doi:10.1039/c003367g · Cited by 74 · see citing works
Tribochemistry of Phosphoric Acid Sheared between Quartz Surfaces: A Reactive Molecular Dynamics Study
Yue, D.-C., Ma, T., Hu, Y.-Z., Yeon, J., van Duin, A. C. T., Wang, H., & Luo, J. (2013) · The Journal of Physical Chemistry C · doi:10.1021/jp406360u · Cited by 73 · see citing works
Connectivity-Based Parallel Replica Dynamics for Chemically Reactive Systems: From Femtoseconds to Microseconds
Joshi, K. L., Raman, S., & van Duin, A. C. T. (2013) · The Journal of Physical Chemistry Letters · doi:10.1021/jz4019223 · Cited by 67 · see citing works
Semi-empirical extrapolation and estimation of rate constants for abstraction of H from methane by H, O, HO, and O2
Shaw, R. (1978) · Journal of Physical and Chemical Reference Data · doi:10.1063/1.555577 · Cited by 65 · see citing works
Reactive molecular dynamics simulations of the initial stage of brown coal oxidation at high temperatures
Yan, G., Zhang, Z., & Yan, K. (2012) · Molecular Physics · doi:10.1080/00268976.2012.708443 · Cited by 55 · see citing works
CFD simulations using the TDAC method to model iso-octane combustion for a large range of ozone seeding and temperature conditions in a single cylinder HCCI engine
Contino, F., Masurier, J.-B., Foucher, F., Lucchini, T., D’Errico, G., & Dagaut, P. (2014) · Fuel · doi:10.1016/j.fuel.2014.07.084 · Cited by 54 · see citing works
Molecular Models for Fluids
Lucas, K. (2007) · Cambridge University Press eBooks · doi:10.1017/cbo9780511618475 · Cited by 40 · see citing works
Car–Parrinello Molecular Dynamics + Metadynamics Study of High-Temperature Methanol Oxidation Reactions Using Generic Collective Variables
Zheng, S., & Pfaendtner, J. (2014) · The Journal of Physical Chemistry C · doi:10.1021/jp500398k · Cited by 35 · see citing works
Rate Constants of CH4 + M?CH3 + H + M and CH3OH + M?CH3 + OH + M over 1400-2500 K
Koike, T., Masami, K. U. D. O., Maeda, I., & Yamada, H. (2000) · International Journal of Chemical Kinetics · doi:10.1002/(sici)1097-4601(2000)32:1 · Cited by 29 · see citing works
Spontaneous ignition of methane: Measurement and chemical model
Reid, I. A. B., Robinson, C., & Smith, B. (1985) · Symposium (International) on Combustion · doi:10.1016/s0082-0784(85)80681-0 · Cited by 24 · see citing works
Thermal Rate Constants for SiH4→← SiH3 + H and CH4→← CH3 + H by Canonical Variational Transition State Theory
Takahashi, J., Momose, T., & Shida, T. (1994) · Bulletin of the Chemical Society of Japan · doi:10.1246/bcsj.67.74 · Cited by 23 · see citing works
The Dissociation-Recombination System CH4 + M ⇔ CH3 + H + M: II. Evaluation of Experiments up to 5000 K and Temperature Dependence of <ゔE>
Cobos, C. J., & Troe, J. H. (1992) · Zeitschrift für Physikalische Chemie · doi:10.1524/zpch.1992.176.part_2.161 · Cited by 18 · see citing works
A virtual squeeze on chemistry
Goldman, N. (2014) · Nature Chemistry · doi:10.1038/nchem.2118 · Cited by 8 · see citing works

Flagged first, then by citations

1 of the 53 references couldn’t be matched to a known paper.

Sorted by citations

Extension of the ReaxFF Combustion Force Field toward Syngas Combustion and Initial Oxidation Kinetics
Ashraf, C. M., & van Duin, A. C. T. (2017) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.6b12429 · Cited by 406 · see citing works
Atomistic Scale Analysis of the Carbonization Process for C/H/O/N-Based Polymers with the ReaxFF Reactive Force Field
Kowalik, M., Ashraf, C. M., Damirchi, B., Akbarian, D., Rajabpour, S., & van Duin, A. C. T. (2019) · The Journal of Physical Chemistry B · doi:10.1021/acs.jpcb.9b04298 · Cited by 310 · see citing works
Complex reaction processes in combustion unraveled by neural network-based molecular dynamics simulation
Zeng, J., Cao, L., Xu, M., Zhu, T., & Zhang, J. Z. H. (2020) · Nature Communications · doi:10.1038/s41467-020-19497-z · Cited by 288 · see citing works
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations
Zeng, J., Cao, L., Chin, C., Ren, H., Zhang, J. Z. H., & Zhu, T. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp05091d · Cited by 260 · see citing works
Methods for exploring reaction space in molecular systems
Dewyer, A. L., Argüelles, A. J., & Zimmerman, P. M. (2017) · Wiley Interdisciplinary Reviews Computational Molecular Science · doi:10.1002/wcms.1354 · Cited by 251 · see citing works
Classical and reactive molecular dynamics: Principles and applications in combustion and energy systems
Mao, Q., Feng, M., Jiang, X. Z., Ren, Y., Luo, K. H., & van Duin, A. C. T. (2023) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2023.101084 · Cited by 233 · see citing works
Exploration of Reaction Pathways and Chemical Transformation Networks
Simm, G. N. C., Vaucher, A. C., & Reiher, M. (2018) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.8b10007 · Cited by 228 · see citing works
Automated Discovery of Elementary Chemical Reaction Steps Using Freezing String and Berny Optimization Methods
Suleimanov, Y. V., & Green, W. H. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00407 · Cited by 198 · see citing works
ReaxFF Molecular Dynamics Simulations of Thermal Reactivity of Various Fuels in Pyrolysis and Combustion
Li, X., Zheng, M., Ren, C., & Guo, L. J. (2021) · Energy & Fuels · doi:10.1021/acs.energyfuels.1c01266 · Cited by 183 · see citing works
Systems protobiology: origin of life in lipid catalytic networks
Lancet, D., Zidovetzki, R., & Markovitch, O. (2018) · Journal of The Royal Society Interface · doi:10.1098/rsif.2018.0159 · Cited by 182 · see citing works
Heuristics-Guided Exploration of Reaction Mechanisms
Bergeler, M., Simm, G. N. C., Proppe, J., & Reiher, M. (2015) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.5b00866 · Cited by 158 · see citing works
Context-Driven Exploration of Complex Chemical Reaction Networks
Simm, G. N. C., & Reiher, M. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00945 · Cited by 132 · see citing works
Temperature Dependence of Rate Processes Beyond Arrhenius and Eyring: Activation and Transitivity
Carvalho-Silva, V. H., Coutinho, N. D., & Aquilanti, V. (2019) · Frontiers in Chemistry · doi:10.3389/fchem.2019.00380 · Cited by 112 · see citing works
Exploring reaction mechanism for ammonia/methane combustion via reactive molecular dynamics simulations
Wang, J., Jiang, X. Z., & Luo, K. H. (2022) · Fuel · doi:10.1016/j.fuel.2022.125806 · Cited by 111 · see citing works
Reactive Molecular Dynamics Simulations of Biomass Pyrolysis and Combustion under Various Oxidative and Humidity Environments
Chen, C., Zhao, L., Wang, J., & Lin, S. (2017) · Industrial & Engineering Chemistry Research · doi:10.1021/acs.iecr.7b01714 · Cited by 105 · see citing works
The combustion mitigation of methane as a non-CO 2 greenhouse gas
Jiang, X., Mira, D., & Cluff, D. L. (2016) · Progress in Energy and Combustion Science · doi:10.1016/j.pecs.2016.06.002 · Cited by 101 · see citing works
Quantum Chemistry Calculations for Metabolomics
Borges, R. M., Colby, S., Das, S., Edison, A. S., Fiehn, O., Kind, T., Lee, J., Merrill, A. T., Merz, K. M., Metz, T., et al. (2021) · Chemical Reviews · doi:10.1021/acs.chemrev.0c00901 · Cited by 89 · see citing works
Systematic microsolvation approach with a cluster‐continuum scheme and conformational sampling
Simm, G. N. C., Türtscher, P. L., & Reiher, M. (2020) · Journal of Computational Chemistry · doi:10.1002/jcc.26161 · Cited by 85 · see citing works
Kinetics of low-temperature transitions and a reaction rate theory from non-equilibrium distributions
Aquilanti, V., Coutinho, N. D., & Carvalho-Silva, V. H. (2017) · Philosophical Transactions of the Royal Society A Mathematical Physical and Engineering Sciences · doi:10.1098/rsta.2016.0201 · Cited by 84 · see citing works
ReaxFF molecular dynamics study on the pyrolysis process of cyclohexanone
Arvelos, S., Abrahão, O., & Hori, C. E. (2019) · Journal of Analytical and Applied Pyrolysis · doi:10.1016/j.jaap.2019.05.009 · Cited by 78 · see citing works
Uncertainty quantification for quantum chemical models of complex reaction networks
Proppe, J., Husch, T., Simm, G. N. C., & Reiher, M. (2016) · Faraday Discussions · doi:10.1039/c6fd00144k · Cited by 78 · see citing works
Insights into the thermal stability and conversion of carbon-based materials by using ReaxFF reactive force field: Recent advances and future directions
AlAreeqi, S., Bahamón, D., Polychronopoulou, K., & Vega, L. F. (2022) · Carbon · doi:10.1016/j.carbon.2022.05.035 · Cited by 76 · see citing works
Computer-aided molecular and processes design based on quantum chemistry: current status and future prospects
Gertig, C., Leonhard, K. O., & Bardow, A. (2020) · Current Opinion in Chemical Engineering · doi:10.1016/j.coche.2019.11.007 · Cited by 75 · see citing works
Self-citation
Investigation of ethanol oxidation over aluminum nanoparticle using ReaxFF molecular dynamics simulation
Zhang, Y. R., van Duin, A. C. T., & Luo, K. H. (2018) · Fuel · doi:10.1016/j.fuel.2018.06.119 · Cited by 72 · see citing works
A reactive molecular dynamics simulation study of methane oxidation assisted by platinum/graphene-based catalysts
Feng, M., Jiang, X. Z., & Luo, K. H. (2018) · Proceedings of the Combustion Institute · doi:10.1016/j.proci.2018.05.109 · Cited by 68 · see citing works
Study of mechanisms for electric field effects on ethanol oxidation via reactive force field molecular dynamics
Jiang, X. Z., Feng, M., Zeng, W., & Luo, K. H. (2018) · Proceedings of the Combustion Institute · doi:10.1016/j.proci.2018.07.053 · Cited by 67 · see citing works
Study on mechanisms of methane/hydrogen blended combustion using reactive molecular dynamics simulation
Liu, X., Zhao, M., Feng, M., & Zhu, Y. (2022) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2022.10.050 · Cited by 66 · see citing works
Investigation of methane oxidation by palladium-based catalyst via ReaxFF Molecular Dynamics simulation
Mao, Q., van Duin, A. C. T., & Luo, K. H. (2016) · Proceedings of the Combustion Institute · doi:10.1016/j.proci.2016.08.037 · Cited by 66 · see citing works
ReaxFF study on combustion mechanism of ethanol/nitromethane
Song, L., Zhao, F., Xu, S., Ju, X., & Ye, C. (2021) · Fuel · doi:10.1016/j.fuel.2021.121221 · Cited by 64 · see citing works
ReaxFF based molecular dynamics simulations of ignition front propagation in hydrocarbon/oxygen mixtures under high temperature and pressure conditions
Ashraf, C. M., Jain, A., Xuan, Y., & van Duin, A. C. T. (2017) · Physical Chemistry Chemical Physics · doi:10.1039/c6cp08164a · Cited by 62 · see citing works
Decomposition mechanism scenarios of CL-20 co-crystals revealed by ReaxFF molecular dynamics: similarities and differences
Ren, C., Liu, H., Li, X., & Guo, L. J. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp06102a · Cited by 60 · see citing works
Insight into Pyrolysis Behavior of Silicone-Phenolic Hybrid Aerogel Through Thermal Kinetic Analysis and Reaxff Md Simulations
Xiao, J., Zhang, H., Gao, X., Wang, H., Fang, G., Wang, B., Hong, C., & Meng, S. (2022) · Chemical Engineering Journal · doi:10.1016/j.cej.2023.141480 · Cited by 59 · see citing works
Carbon monoxide release mechanism in cellulose combustion using reactive forcefield
Hao, H., Chow, C. L., & Lau, D. (2020) · Fuel · doi:10.1016/j.fuel.2020.117422 · Cited by 58 · see citing works
Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations
Döntgen, M., Schmalz, F., Kopp, W. A., Kröger, L. C., & Leonhard, K. O. (2018) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.8b00078 · Cited by 52 · see citing works
Self-citation
High-temperature pyrolysis of isoprenoid hydrocarbon p-menthane using ReaxFF molecular dynamics simulation
Wang, Y., Gong, S., Wang, H., Li, L., & Liu, G. (2021) · Journal of Analytical and Applied Pyrolysis · doi:10.1016/j.jaap.2021.105045 · Cited by 52 · see citing works
ReaxFF molecular dynamics simulations of n-eicosane reaction mechanisms during pyrolysis and combustion
Li, W., Yu, S., Zhang, L., Chen, J., Cao, W., & Lan, Y. (2021) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2021.08.234 · Cited by 51 · see citing works
Polyethylene deflagration characterization and kinetic mechanism analysis
Yu, X., Chen, J., Meng, X., Zhu, Y., Li, Y., Qin, Z., Wu, Y., Yan, K. L., & Song, S. (2024) · Energy · doi:10.1016/j.energy.2024.131990 · Cited by 51 · see citing works
Mechanism Deduction from Noisy Chemical Reaction Networks
Proppe, J., & Reiher, M. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00310 · Cited by 51 · see citing works
Role of ammonia addition on polycyclic aromatic hydrocarbon growth: A ReaxFF molecular dynamics study
Xu, Y., Mao, Q., Wang, Y., Luo, K. H., Zhou, L., Wang, Z., & Wei, H. (2023) · Combustion and Flame · doi:10.1016/j.combustflame.2023.112651 · Cited by 50 · see citing works
Macroscopic behavior and kinetic mechanism of ammonium dihydrogen phosphate for suppressing polyethylene dust deflagration
Yu, X., Meng, X., Chen, J., Zhu, Y., Li, Y., Qin, Z., Ding, J., & Song, S. (2024) · Chemical Engineering Journal · doi:10.1016/j.cej.2024.155320 · Cited by 50 · see citing works
First principles reaction discovery: from the Schrodinger equation to experimental prediction for methane pyrolysis
Xu, R. L., Meisner, J., Chang, A. M., Thompson, K. C., & Martı́nez, T. J. (2023) · Chemical Science · doi:10.1039/d3sc01202f · Cited by 49 · see citing works
A ReaxFF molecular dynamics study of polycyclic aromatic hydrocarbon oxidation assisted by nitrogen oxides
Wang, Y., Mao, Q., Wang, Z., Luo, K. H., Zhou, L., & Wei, H. (2022) · Combustion and Flame · doi:10.1016/j.combustflame.2022.112571 · Cited by 48 · see citing works
Converting PBO fibers into carbon fibers by ultrafast carbonization
Zhang, L., Kowalik, M., Gao, Z. J., Ashraf, C. M., Rajabpour, S., Bumgardner, C. H., Schwab, Y., Damirchi, B., Zhu, J., Akbarian, D., et al. (2019) · Carbon · doi:10.1016/j.carbon.2019.12.067 · Cited by 48 · see citing works
A reactive molecular dynamics study of the effects of an electric field on n-dodecane combustion
Kritikos, E. M., Lele, A. D., van Duin, A. C. T., & Giusti, A. (2022) · Combustion and Flame · doi:10.1016/j.combustflame.2022.112238 · Cited by 46 · see citing works
Effects of water on pyridine pyrolysis: A reactive force field molecular dynamics study
Bai, Z., Jiang, X. Z., & Luo, K. H. (2021) · Energy · doi:10.1016/j.energy.2021.121798 · Cited by 45 · see citing works
Error Assessment of Computational Models in Chemistry
Simm, G. N. C., Proppe, J., & Reiher, M. (2017) · CHIMIA International Journal for Chemistry · doi:10.2533/chimia.2017.202 · Cited by 44 · see citing works
Reactive molecular dynamics simulation and chemical kinetic modeling of ammonia/methane co-combustion
Guo, Y., Shi, H., Liu, H., Xie, Y., & Guan, Y. (2023) · Fuel · doi:10.1016/j.fuel.2023.129341 · Cited by 43 · see citing works
Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations
Kröger, L. C., Kopp, W. A., Döntgen, M., & Leonhard, K. O. (2017) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b00524 · Cited by 43 · see citing works
Self-citation
Combustion Mechanisms and Kinetics of Fuel Additives: A ReaxFF Molecular Simulation
Chen, Z., Sun, W., & Zhao, L. (2018) · Energy & Fuels · doi:10.1021/acs.energyfuels.8b02035 · Cited by 43 · see citing works
Mechanism of Graphene Formation via Detonation Synthesis: A DFTB Nanoreactor Approach
Lei, T., Guo, W., Liu, Q., Jiao, H., Cao, D., Teng, B., Li, Y., Liu, X., & Wen, X. (2019) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b00158 · Cited by 43 · see citing works
Molecular dynamics simulation of soot formation during diesel combustion with oxygenated fuel addition
Chen, C., & Jiang, X. (2020) · Physical Chemistry Chemical Physics · doi:10.1039/d0cp01917h · Cited by 42 · see citing works
Expansive Quantum Mechanical Exploration of Chemical Reaction Paths
Baiardi, A., Grimmel, S. A., Steiner, M., Türtscher, P. L., Unsleber, J. P., Weymuth, T., & Reiher, M. (2021) · Accounts of Chemical Research · doi:10.1021/acs.accounts.1c00472 · Cited by 40 · see citing works
Efficient Reaction Space Exploration with ChemTraYzer-TAD
Krep, L., Roy, I. S., Kopp, W. A., Schmalz, F., Huang, C., & Leonhard, K. O. (2022) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.1c01197 · Cited by 39 · see citing works
Self-citation
Mechanism and safety analysis of acetylene decomposition explosion: A combined ReaxFF MD with DFT study
Zhang, M., Zhou, B., Chen, Y., & Gong, H. (2022) · Fuel · doi:10.1016/j.fuel.2022.124996 · Cited by 39 · see citing works
Combustion Characteristics of Three Linear Monohydric Alcohols Ch3(Ch2)N-1oh (N = 16, 18, 22): Combined Ignition Experiments and Molecular Dynamics Simulations
Zhang, X., Zhao, Y., Li, W., Zhang, Y., Xu, S., Xu, S., Zhou, W., Fu, Y., Feng, Y., & Cao, W. (2022) · Fuel · doi:10.1016/j.fuel.2022.127264 · Cited by 38 · see citing works
Ethanol oxidation with high water content: A reactive molecular dynamics simulation study
Feng, M., Jiang, X. Z., Zeng, W., Luo, K. H., & Hellier, P. (2018) · Fuel · doi:10.1016/j.fuel.2018.08.040 · Cited by 37 · see citing works
ReaxFF Study of Ethanol Oxidation in O2/N2 and O2/CO2 Environments at High Temperatures
Arvelos, S., & Hori, C. E. (2020) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.9b00886 · Cited by 36 · see citing works
A comprehensive study of pyrolysis characteristics of silicone-modified phenolic aerogel matrix Nanocomposites: Kinetic Analysis, ReaxFF MD Simulations, and ANN prediction
Xiao, J., Fang, G., Jin, X., Wang, B., & Meng, S. (2023) · Chemical Engineering Journal · doi:10.1016/j.cej.2023.145049 · Cited by 35 · see citing works
Investigation of hydrogen oxidation in supercritical H2O/CO2 mixtures using ReaxFF molecular dynamics simulation
Li, G., Lu, Y., & Qi, S. (2019) · The Journal of Supercritical Fluids · doi:10.1016/j.supflu.2019.104661 · Cited by 35 · see citing works
The impact of hydrogen valence on its bonding and transport in molten fluoride salts
Lam, S., Li, J., Mailoa, J. P., Forsberg, C. W., Ballinger, R. G., & Li, J. (2020) · Journal of Materials Chemistry A · doi:10.1039/d0ta10576g · Cited by 35 · see citing works
Initiation mechanisms and kinetics of the combustion of cyclopentane and cyclopentene from ReaxFF molecular dynamics
Lindgren, E. B., Monteiro, J. G. S., dos Santos, A. R., Fleming, F. P., & Barbosa, A. G. H. (2021) · Fuel · doi:10.1016/j.fuel.2021.121205 · Cited by 35 · see citing works
Chemical effect of water addition on the ammonia combustion reaction
Zhang, Q., Zhou, Z., Shan, S., Cai, X., & Yang, W. (2022) · Thermal Science and Engineering Progress · doi:10.1016/j.tsep.2022.101318 · Cited by 35 · see citing works
Stereodirectional Origin of anti-Arrhenius Kinetics for a Tetraatomic Hydrogen Exchange Reaction: Born–Oppenheimer Molecular Dynamics for OH + HBr
Coutinho, N. D., Aquilanti, V., Silva, V. H. C., Camargo, A. J., Mundim, K. C., & de Oliveira, H. C. B. (2016) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.6b03958 · Cited by 33 · see citing works
Nitromethane Decomposition via Automated Reaction Discovery and an Ab Initio Corrected Kinetic Model
Ford, J. E., Seritan, S., Zhu, X., Sakano, M., Islam, M. M., Strachan, A. H., & Martı́nez, T. J. (2021) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c09168 · Cited by 33 · see citing works
Carbon structure and the resulting graphitizability upon oxygen evolution
Abrahamson, J. P., Jain, A., van Duin, A. C. T., & Wal, R. L. V. (2018) · Carbon · doi:10.1016/j.carbon.2018.04.055 · Cited by 32 · see citing works
Towards fully ab initio simulation of atmospheric aerosol nucleation
Jiang, S., Liu, Y.-R., Huang, T. H., Feng, Y., Wang, C., Wang, Z., Ge, B.-J., Liu, Q.-S., Guang, W.-R., & Huang, W. (2022) · Nature Communications · doi:10.1038/s41467-022-33783-y · Cited by 31 · see citing works
New Tools for Taming Complex Reaction Networks: The Unimolecular Decomposition of Indole Revisited
Ruiz, D. G., Moreno, M. A., Bó, C., & Martı́nez-Núñez, E. (2022) · ACS Physical Chemistry Au · doi:10.1021/acsphyschemau.1c00051 · Cited by 31 · see citing works
“Transitivity”: A Code for Computing Kinetic and Related Parameters in Chemical Transformations and Transport Phenomena
Machado, H. G., Sanches-Neto, F. O., Coutinho, N. D., Mundim, K. C., Palazzetti, F., & Carvalho-Silva, V. H. (2019) · Molecules · doi:10.3390/molecules24193478 · Cited by 29 · see citing works
Adaptively Accelerating Reactive Molecular Dynamics Using Boxed Molecular Dynamics in Energy Space
Shannon, R. J., Amabilino, S., O’Connor, M., Shalashilin, D. V., & Glowacki, D. R. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.8b00515 · Cited by 28 · see citing works
Lifting the Curse of Dimensionality on Enhanced Sampling of Reaction Networks with Parallel Bias Metadynamics
Fu, C. D., & Pfaendtner, J. (2018) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.7b01289 · Cited by 28 · see citing works
The Middle Science: Traversing Scale In Complex Many-Body Systems
Clark, A. E., Adams, H., Hernandez, R., Krylov, A. I., Niklasson, A. M. N., Sarupria, S., Wang, Y., Wild, S. M., & Yang, Q. (2021) · ACS Central Science · doi:10.1021/acscentsci.1c00685 · Cited by 28 · see citing works
Reactive Molecular Dynamics Investigation of Toluene Oxidation under Electrostatic Fields: Effect of the Modeling of Local Charge Distribution
Kritikos, E. M., & Giusti, A. (2020) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.0c08040 · Cited by 27 · see citing works
Extracting the mechanisms and kinetic models of complex reactions from atomistic simulation data
Wu, Y., Sun, H., Wu, L., & Deetz, J. D. (2019) · Journal of Computational Chemistry · doi:10.1002/jcc.25809 · Cited by 26 · see citing works
Automated Exploration of Reaction Networks and Mechanisms Based on Metadynamics Nanoreactor Simulations
Zhang, Y., Xu, C., & Lan, Z. (2023) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.3c00752 · Cited by 25 · see citing works
Role of methane in ammonia combustion in air: From microscale to macroscale
Wang, J., Huang, F., Wang, X., Jiang, X. Z., & Luo, K. H. (2024) · Fuel Processing Technology · doi:10.1016/j.fuproc.2024.108075 · Cited by 23 · see citing works
Molecular Dynamics Study of Combustion Reactions in a Supercritical Environment. Part 1: Carbon Dioxide and Water Force Field Parameters Refitting and Critical Isotherms of Binary Mixtures
Masunov, A. E., Atlanov, A. A., & Vasu, S. (2016) · Energy & Fuels · doi:10.1021/acs.energyfuels.6b01927 · Cited by 22 · see citing works
Resource utilization of waste HFC-134a refrigerant by supercritical gasification method: A reactive molecular dynamic study
Yu, W. B., Liu, C., Li, Q., Xin, L., & Wang, S. (2022) · Process Safety and Environmental Protection · doi:10.1016/j.psep.2022.09.081 · Cited by 22 · see citing works
An automatized workflow from molecular dynamic simulation to quantum chemical methods to identify elementary reactions and compute reaction constants
Schmitz, G. A., Yönder, Ö., Schnieder, B., Schmid, R., & Hättig, C. (2021) · Journal of Computational Chemistry · doi:10.1002/jcc.26757 · Cited by 21 · see citing works
The synergistic effect mechanism of H2 generation during coal/ammonia co-pyrolysis
Hong, D., Guo, Y., Wang, C., Xu, T. Y., & Ma, S. (2024) · Proceedings of the Combustion Institute · doi:10.1016/j.proci.2024.105678 · Cited by 20 · see citing works
A Reaxff Molecular Dynamics Study of Methanol Oxidation in Supercritical Co2 and H2o
Monge-Palacios, M., Grajales-González, E., & Sarathy, S. M. (2023) · Energy · doi:10.1016/j.energy.2023.129104 · Cited by 20 · see citing works
Bond-Order Time Series Analysis for Detecting Reaction Events in Ab Initio Molecular Dynamics Simulations
Hutchings, M. E., Liu, J., Qiu, Y., Song, C., & Wang, L. (2020) · Journal of Chemical Theory and Computation · doi:10.1021/acs.jctc.9b01039 · Cited by 20 · see citing works
A multiscale model for wood combustion
Hao, H., Qin, R. Y., Chow, C. L., & Lau, D. (2024) · Computer-Aided Civil and Infrastructure Engineering · doi:10.1111/mice.13187 · Cited by 19 · see citing works
Spiers Memorial Lecture: Theory of unimolecular reactions
Klippenstein, S. J. (2022) · Faraday Discussions · doi:10.1039/d2fd00125j · Cited by 19 · see citing works
Diagnosing the Impact of External Electric Fields Chemical Kinetics: Application to Toluene Oxidation and Pyrolysis
Fu, C. D., He, Y., & Pfaendtner, J. (2019) · The Journal of Physical Chemistry A · doi:10.1021/acs.jpca.8b11780 · Cited by 19 · see citing works
Azo(xy) vs Aniline Selectivity in Catalytic Nitroarene Reduction by Intermetallics: Experiments and Simulations
Daniels, C. L., Liu, D., Adamson, M. A. S., Knobeloch, M., & Vela, J. (2021) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.1c08569 · Cited by 19 · see citing works
Atomistic insights into the pyrolysis of methyl ethyl ketone peroxide via ReaxFF molecular dynamics simulation
Zhang, X., Pan, Y. L., Ni, Y., Shi, X., & Jiang, J. (2022) · Process Safety and Environmental Protection · doi:10.1016/j.psep.2022.03.051 · Cited by 19 · see citing works
A Perspective on Multiscale Modeling of Explicit Solvation-Enabled Simulations of Catalysis at Liquid–Solid Interfaces
Cárcamo, R. A. G., Shi, J., Estejab, A., Xie, T., Bhattacharjee, S., Biswas, S., Bodenschatz, C. J., Chen, X., Maurya, M., Zhang, X., et al. (2025) · ACS Catalysis · doi:10.1021/acscatal.5c01563 · Cited by 18 · see citing works
Effects of hydrogen addition on methane explosion behaviors and microscopic mechanism within a confined system
Zhang, X., Wang, T., Sun, X., Huang, K., Zhao, Y., Li, S., Cheng, S., Xu, F., Jin, P., & Cao, W. (2025) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2025.152782 · Cited by 18 · see citing works
Pyrolysis behaviors of di-tert-butyl peroxide in gas and liquid phases: A ReaxFF molecular dynamics simulation
Shi, X., Pan, Y. L., Gong, Z., Zhang, X., & Zhu, H. (2023) · Fuel · doi:10.1016/j.fuel.2023.128930 · Cited by 18 · see citing works
ReaxFF molecular dynamics simulation on the combustion mechanism of toluene/ethanol/n-heptane mixed fuel
Xu, C.-C., Ye, J. B., Zhang, Y., Hou, F.-C., Chen, B.-C., Sun, J., Mei, Z., & Song, L. (2024) · Chemical Physics · doi:10.1016/j.chemphys.2024.112188 · Cited by 18 · see citing works
A comparative study of effects of methane and hydrogen on ammonia combustion in air via reactive molecular dynamics
Wang, J., Hong, Y., Liu, Y., Huang, F., Wang, X., Jiang, X. Z., & Luo, K. H. (2024) · International Journal of Hydrogen Energy · doi:10.1016/j.ijhydene.2024.06.083 · Cited by 18 · see citing works
Flame behaviors, pressure evolution, and molecular reaction mechanism of methane/pulverized bituminous coal hybrid deflagrations
Yao, Y., Li, H., Wang, J., Li, J., & Yu, M. (2025) · Fuel · doi:10.1016/j.fuel.2025.135157 · Cited by 18 · see citing works
Molecular Insights into Guaiacols Hydrodeoxygenation on Nickel Nanoparticle Surfaces
Liu, C., Tao, H., Lian, C., & Liu, H. (2022) · The Journal of Physical Chemistry C · doi:10.1021/acs.jpcc.2c02084 · Cited by 17 · see citing works
Pyrolysis and oxidation mechanisms of ethylene and ethanol blended fuel based on ReaxFF molecular dynamics simulation
Song, L., Xu, C.-C., Ye, J., Zhang, Y., Chen, B., Hou, F.-C., Chen, B.-C., Su, H.-L., & Sun, J. (2024) · Fuel · doi:10.1016/j.fuel.2024.132361 · Cited by 17 · see citing works
Oxidation mechanism of methane fuel blended with dimethyl ether/hydrogen/ammonia via ReaxFF molecular dynamics simulation
Song, L., Xu, C.-C., Ye, J. B., Zhang, Y., Hou, F.-C., Chen, B.-C., Su, H.-L., & Sun, J. (2024) · Fuel · doi:10.1016/j.fuel.2024.133679 · Cited by 17 · see citing works
Predictive Chemical Kinetic Modeling: Where We Succeed, Where We Struggle, and What Comes Next
Dana, A. G., Geem, K. M. V., Carlo, C., & Green, W. H. (2026) · ACS Engineering Au · doi:10.1021/acsengineeringau.5c00091 · Cited by 16 · see citing works
Correcting Rate Constants from Anharmonic Molecular Dynamics for Quantum Effects
Schmalz, F., Kopp, W. A., Kröger, L. C., & Leonhard, K. O. (2020) · ACS Omega · doi:10.1021/acsomega.9b03383 · Cited by 16 · see citing works
Self-citation
Atomistic insight into the effects of electrostatic fields on hydrocarbon reaction kinetics
Kritikos, E. M., Lele, A. D., van Duin, A. C. T., & Giusti, A. (2023) · The Journal of Chemical Physics · doi:10.1063/5.0134785 · Cited by 16 · see citing works
Benchmarking general neural network potential ANI ‐2x on aerosol nucleation molecular clusters
Jiang, S., Liu, Y., Wang, C., & Huang, T. H. (2023) · International Journal of Quantum Chemistry · doi:10.1002/qua.27087 · Cited by 16 · see citing works
Combustion simulations of AlH3 and ethanol nanofluid by ReaxFF
Cheng, Y.-X., Zhao, F., Xu, S., Ju, X., & Zhao, Y. (2023) · Fuel · doi:10.1016/j.fuel.2023.127438 · Cited by 16 · see citing works

Determination of reaction pathways, rates and transition states using reactive molecular dynamics simulations
Döntgen, M., Leonhard, K. O., Ismail, A. E., Przybylski-Freund, M.-D., Kröger, L. C., & Kopp, W. A. (2015) · RWTH Publications (RWTH Aachen)
Self-citation
ReacNetGenerator: an Automatic Reaction Network Generator for Reactive Molecular Dynamic SimulationsPreprint
Zeng, J., Cao, L., Zhang, J. Z., Chin, C., & Zhu, T. (2018) · ChemRxiv · doi:10.26434/chemrxiv.7421534 · Cited by 1 · see citing works
ReacNetGen: an Automatic Reaction Network Generator for Reactive Molecular Dynamic SimulationsPreprint
Zeng, J., Cao, L., Zhang, J. Z., Chin, C., & Zhu, T. (2018) · ChemRxiv · doi:10.26434/chemrxiv.7421534.v2
Connecting the quantum and classical mechanics simulation world: Applications of reactive step molecular dynamics simulations.
Biedermann, M., Diddens, D., & Heuer, A. (2021) · Journal of Chemical Physics · doi:10.1063/5.0048618 · Cited by 9 · see citing works
ReacNetGenerator: an automatic reaction network generator for reactive molecular dynamics simulations
Zeng, J., Cao, L., Chin, C., Ren, H., Zhang, J. Z. H., & Zhu, T. (2019) · Physical Chemistry Chemical Physics · doi:10.1039/c9cp05091d · Cited by 260 · see citing works

Authors: Döntgen, M., Przybylski-Freund, M.-D., Kröger, L. C., Kopp, W. A., Ismail, A. E., & Leonhard, K.
Affiliations: RWTH Aachen University (DE)
Corresponding author: Leonhard, Kai
ORCID: Döntgen, Malte
Przybylski-Freund, Marie-Dominique
Kröger, Leif C.
Kopp, Wassja A.
Ismail, Ahmed E.
Leonhard, Kai
Venue: Journal of Chemical Theory and Computation
Publisher: American Chemical Society (ACS)
Published: 2015-05-12
Volume: 11
Issue: 6
Pages: 2517-2524
ISSN: 1549-9618 (ISSN-L)
1549-9626
DOI: 10.1021/acs.jctc.5b00201
OpenAlex: W2318430920
Cited by: 308
References: 53
Citations by year: 2026: 38 · 2025: 69 · 2024: 51 · 2023: 30 · 2022: 32 · 2021: 21 · 2020: 20 · 2019: 14 · 2018: 15 · 2017: 9 · 2016: 6 · 2015: 3
FWCI: 7.51
Type: journal article
Language: en
Open access: green
doi.org
Locations: Journal of Chemical Theory and Computation (publishedVersion)
PubMed (publishedVersion)
RWTH Publications (RWTH Aachen) (submittedVersion)
RWTH Publications (RWTH Aachen)
Funders: Deutsche Forschungsgemeinschaft (EXC 236, GSC 111)
Topics: Physical Sciences › Chemistry › Physical and Theoretical Chemistry › Advanced Physical and Chemical Molecular Interactions
Physical Sciences › Chemical Engineering › Fluid Flow and Transfer Processes › Advanced Combustion Engine Technologies
Physical Sciences › Physics and Astronomy › Atomic and Molecular Physics, and Optics › Advanced Chemical Physics Studies
Keywords: rate constants, transition state, reactive molecular dynamics, elementary reactions, methane oxidation, classical trajectories, reaction kinetics

About these checks

Registry, retraction, Cites and statistics results are computed, not judged, with one exception: a printed reference that no index lists is read once by a model before it counts as a citation error. Claims are extracted by a model and kept only when their quote appears verbatim in the text; each cited source is then checked, with a model’s help, for whether it says what the claim relies on. Those verdicts can be wrong — read the claim’s quote and the cited source before relying on one.

Statistics and arithmetic are recomputed, not judged.

Confidence bands are shown only for fields calibrated on our annotated test set. None is calibrated yet, so no band is shown.

What counts as a claim ›How we measure confidence ›How we check this ›

Are you an author, or do you see a problem with this page? Request a review

Automated Discovery of Reaction Pathways, Rate Constants, and Transition States Using Reactive Molecular Dynamics Simulations

Abstract

Integrity signals

Claims the paper makes

Claims other papers make about this one

Cites

Cited by

Related

Record

About these checks