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Influence of Oxygen Atoms and Ring Strain on the Low-Temperature Oxidation Pathways of 1,3-Dioxolane

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2023-04, Vol.127 (13), p.2992-2999

2023

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Theoretical Investigation of Key Properties of the Pyrolysis of Methyl, Ethyl, and Dimethyl Dioxolane Isomers

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2022-11, Vol.126 (44), p.8326-8336

2022

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Atomic Partial Charges as Descriptors for Barrier Heights

Journal of chemical information and modeling, 2020-12, Vol.60 (12), p.5928-5931

2020

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Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations

Journal of chemical information and modeling, 2018-07, Vol.58 (7), p.1343-1355

2018

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Oxidation Kinetics and Thermodynamics of Resonance-Stabilized Radicals: The Pent-1-en-3-yl + O2 Reaction

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2019-09, Vol.123 (37), p.7897-7910

2019

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Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations

Journal of chemical theory and computation, 2017-09, Vol.13 (9), p.3955-3960

2017

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A Comprehensive Experimental and Kinetic Modeling Study of the Combustion Chemistry of Diethoxymethane

Energy & fuels, 2021-10, Vol.35 (19), p.16086-16100

2021

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

Journal of chemical theory and computation, 2015-06, Vol.11 (6), p.2517-2524

2015

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Comparative Study of n -C 5 Bond Dissociation Energies and H-Atom Abstraction via H for Alkane, Alcohol, Methyl Ether, Nitroso, Nitro, Nitrite, and Nitrate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09

2024

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Comparative Study of n-C5 Bond Dissociation Energies and H-Atom Abstraction via H for Alkane, Alcohol, Methyl Ether, Nitroso, Nitro, Nitrite, and Nitrate

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2024-09

2024

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Theory and simulation of shock waves freely propagating through monoatomic non-Boltzmann gas

Theoretical and computational fluid dynamics, 2024-02, Vol.38 (1), p.61-74

Döntgen, Malte

2024

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Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform: A Victim of Deficient Input Data

ACS omega, 2018-07, Vol.3 (7), p.8212-8219

2018

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Addition to "Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮH"

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2018-09, Vol.122 (38), p.7775-7775

2018

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Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮH

The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 2016-03, Vol.120 (11), p.1819-1824

2016

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Kinetic insights into double-branched acyclic ether: Methyl tert-butyl ether and 2,2-dimethoxypropane

Combustion and flame, 2024-11, Vol.269, p.113702, Article 113702

2024

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High- and low-temperature ignition delay time study and modeling efforts on vinyl acetate

Proceedings of the Combustion Institute, 2023, Vol.39 (1), p.115-123

2023

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Experimental and chemical kinetic modeling study of trimethoxy methane combustion

Proceedings of the Combustion Institute, 2023, Vol.39 (1), p.305-314

2023

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Modeling the non-Arrhenius ignition behavior of 2‐butanol: A detailed theoretical and experimental study

Proceedings of the Combustion Institute, 2023, Vol.39 (1), p.725-733

2023

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Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

Proceedings of the Combustion Institute, 2021, Vol.38 (1), p.749-755

2021

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Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism

Combustion and flame, 2019-07, Vol.205, p.522-533

2019

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An experimental and computational investigation of the reaction between pent-1-en-3-yl radicals and oxygen molecules under autoignition conditions

Proceedings of the Combustion Institute, 2023, Vol.39 (1), p.189-197

2023

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Direct kinetics study of CH2OO + methyl vinyl ketone and CH2OO + methacrolein reactions and an upper limit determination for CH2OO + CO reaction

Physical chemistry chemical physics : PCCP, 2018, Vol.20 (29), p.19373-19381

2018

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Shock tube study of the pyrolysis kinetics of Di- and trimethoxy methane

Combustion and flame, 2022-08, Vol.242, p.112186, Article 112186

2022

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Experimental and theoretical investigations of methyl formate oxidation including hot β-scission

Proceedings of the Combustion Institute, 2019, Vol.37 (1), p.307-314

2019

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Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions

Combustion and flame, 2018-03, Vol.189, p.433-442

2018

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Influence of Oxygen Atoms and Ring Strain on the Low-Temperature Oxidation Pathways of 1,3-Dioxolane

Theoretical Investigation of Key Properties of the Pyrolysis of Methyl, Ethyl, and Dimethyl Dioxolane Isomers

Atomic Partial Charges as Descriptors for Barrier Heights

Automated Chemical Kinetic Modeling via Hybrid Reactive Molecular Dynamics and Quantum Chemistry Simulations

Oxidation Kinetics and Thermodynamics of Resonance-Stabilized Radicals: The Pent-1-en-3-yl + O2 Reaction

Assessing Statistical Uncertainties of Rare Events in Reactive Molecular Dynamics Simulations

A Comprehensive Experimental and Kinetic Modeling Study of the Combustion Chemistry of Diethoxymethane

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

Comparative Study of n -C 5 Bond Dissociation Energies and H-Atom Abstraction via H for Alkane, Alcohol, Methyl Ether, Nitroso, Nitro, Nitrite, and Nitrate

Comparative Study of n-C5 Bond Dissociation Energies and H-Atom Abstraction via H for Alkane, Alcohol, Methyl Ether, Nitroso, Nitro, Nitrite, and Nitrate

Theory and simulation of shock waves freely propagating through monoatomic non-Boltzmann gas

Pressure-Dependent Rate Constant Predictions Utilizing the Inverse Laplace Transform: A Victim of Deficient Input Data

Addition to "Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮH"

Reactions of Chemically Activated Formic Acid Formed via HĊO + ȮH

Kinetic insights into double-branched acyclic ether: Methyl tert-butyl ether and 2,2-dimethoxypropane

High- and low-temperature ignition delay time study and modeling efforts on vinyl acetate

Experimental and chemical kinetic modeling study of trimethoxy methane combustion

Modeling the non-Arrhenius ignition behavior of 2‐butanol: A detailed theoretical and experimental study

Proceeding on the riddles of ketene pyrolysis by applying ab initio quantum chemical computational methods in a detailed kinetic modeling study

Detailed kinetic modeling of dimethoxymethane. Part II: Experimental and theoretical study of the kinetics and reaction mechanism

An experimental and computational investigation of the reaction between pent-1-en-3-yl radicals and oxygen molecules under autoignition conditions

Direct kinetics study of CH2OO + methyl vinyl ketone and CH2OO + methacrolein reactions and an upper limit determination for CH2OO + CO reaction

Shock tube study of the pyrolysis kinetics of Di- and trimethoxy methane

Experimental and theoretical investigations of methyl formate oxidation including hot β-scission

Detailed kinetic modeling of dimethoxymethane. Part I: Ab initio thermochemistry and kinetics predictions for key reactions

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