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Trifluoroacetaldehyde aminolysis catalyzed by a single water molecule: An important sink pathway for trifluoroacetaldehyde and a potential pathway for secondary organic aerosol growth

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The atmospheric fate of ethyl and neopentyl nitrates: ·OH-oxidation mechanism, kinetic property, and environmental impacts

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Thermochemistry of radicals formed by hydrogen abstraction from 1-butanol, 2-methyl-1-propanol, and butanal

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Influence of Multiple Conformations and Paths on Rate Constants and Product Branching Ratios. Thermal Decomposition of 1-Propanol Radicals

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Combined DFT and Kinetic Monte Carlo Study of UiO-66 Catalysts for γ-Valerolactone Production

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Large Entropic Effects on the Thermochemistry of Silicon Nanodusty Plasma Constituents

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Kinetics of Hydrogen Radical Reactions with Toluene Including Chemical Activation Theory Employing System-Specific Quantum RRK Theory Calibrated by Variational Transition State Theory

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Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances

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Unimolecular reaction of acetone oxide and its reaction with water in the atmosphere

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Comprehensive Oxidation Mechanism of n-Butylamine and 2-Butylamine by H and OH Radicals: Insights into Reactivity

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A chemical kinetic mechanism for the low- and intermediate-temperature combustion of Polyoxymethylene Dimethyl Ether 3 (PODE3)

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Theoretical Kinetic Study on Hydrogen Abstraction Reactions from n-Pentane by NO2

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New Pathways for Formation of Acids and Carbonyl Products in Low-Temperature Oxidation: The Korcek Decomposition of γ-Ketohydroperoxides

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Theoretical study of initial reactions of amine (CH3) NH(3−) (n = 1, 2, 3) with ozone

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A Combined Systematic-Stochastic Algorithm for the Conformational Search in Flexible Acyclic Molecules

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Regioselectivity observed in manganese(III) acetate mediated addition of acetylacetone to various alkenes: mechanistic and theoretical studies

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Multistructural torsional anharmonicity and pressure-dependent kinetic studies on methanol/ethanol reaction with amino radical: Implication for combustion modeling

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Effects of the coordination number on H2O dissociation reaction on the surface of Zr5nO10n (n=4–9) nanoparticles: A DFT approach

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Multistructural Variational Transition State Theory: Kinetics of the Hydrogen Abstraction from Carbon-2 of 2-Methyl-1-propanol by Hydroperoxyl Radical Including All Structures and Torsional Anharmonicity

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Ring-polymer molecular dynamics: Rate coefficient calculations for energetically symmetric (near thermoneutral) insertion reactions (X + H2) → HX + H(X = C(1D), S(1D))

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Relative Rates of Hydrogen Shift Isomerizations Depend Strongly on Multiple-Structure Anharmonicity

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Unimolecular Reactions of E -Glycolaldehyde Oxide and Its Reactions with One and Two Water Molecules

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Kinetics study of H-atom abstraction from 3-pentanone by Ḣ and ĊH3 radicals and the subsequent isomerization reactions

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Kinetic study of hydrogen abstraction reactions from n-propyl/n-butylcyclohexane by hydrogen atom

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Theoretical study on the kinetics of the reactions of hydrogen atom, methyl radical with methanethiol and ethanethiol

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Rate constants for hydrogen abstraction by HȮ2 from n‐butanol

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Theoretical Study on Kinetics of Hydrogen Abstraction Reactions for Alkylcyclohexane

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Theoretical Study of the Reaction of Hydrogen Atoms with Three Pentene Isomers: 2-Methyl-1-butene, 2-Methyl-2-butene, and 3-Methyl-1-butene

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Effect of Hydrogen Bonding Interaction on Kinetics of Cyclopentanol Reaction With Hydroperoxyl Radical at Atmospheric and Combustion Temperatures: A Theoretical Study

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Combined QM/MM, Machine Learning Path Integral Approach to Compute Free Energy Profiles and Kinetic Isotope Effects in RNA Cleavage Reactions

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Theoretical investigation on the mechanisms and kinetics of the reactions of hydroperoxy radical with dimethyl sulphide and ethyl methyl sulphide

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Statistical thermodynamics of 1-butanol, 2-methyl-1-propanol, and butanal

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Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible

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Theoretical investigation on low-temperature decomposition kinetics of hdroperoxymethyl formate with multistructural torsional anharmonicity

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With a little help from our (AI) friend: A general transition state sampling method for tropospheric hydrogen abstraction reactions

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Unraveling the Catalytic Mechanism of β-Cyclodextrin in the Vitamin D Formation

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Quantum chemical and theoretical kinetics studies on the reactions of hydroperoxy radical with methanethiol and ethanethiol

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Degradation of Carbonyl Hydroperoxides in the Atmosphere and in Combustion

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Transition state theory for enzyme kinetics

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Hydrogen shift isomerizations in the kinetics of the second oxidation mechanism of alkane combustion. Reactions of the hydroperoxypentylperoxy OOQOOH radical

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Strong dependence on multistructural anharmonicity of the relative rates of intramolecular H-migration in alkylperoxyl and methylcyclohexylperoxyl radicals

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Experimental Kinetic Study of the Reactions of Hydroxyl Radicals With Three Oxymethylene Ethers and With 1,3,5‐Trioxane, Tetrahydrofuran, and Tetrahydrofuran‐d8

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Theoretical determination of the OH-initiated oxidation rate constants of $${\alpha ,\omega }$$-dialkoxyfluoropolyethers

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Direct dynamics of a large complex hydrocarbon reaction system: The reaction of OH with exo-tricyclodecane (the main component of Jet Propellant-10)

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Computational Kinetics by Variational Transition-State Theory with Semiclassical Multidimensional Tunneling: Direct Dynamics Rate Constants for the Abstraction of H from CH3OH by Triplet Oxygen Atoms

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J. Phys. Chem. A, 2017, 121, 1693
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Quantum instanton calculation of rate constant for CH4 + OH → CH3 + H2O reaction: Torsional anharmonicity and kinetic isotope effect

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The Journal of Chemical Physics, 2012, 137
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Lowering of Reaction Rates by Energetically Favorable Hydrogen Bonding in the Transition State. Degradation of Biofuel Ketohydroperoxides by OH

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Theoretical investigations on the stability of alkali metal substituted phenylpentazole

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Experimental and computational studies of the kinetics of the reaction of hydrogen peroxide with the amidogen radical

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Biofuel Combustion. Energetics and Kinetics of Hydrogen Abstraction from Carbon-1 inn-Butanol by the Hydroperoxyl Radical Calculated by Coupled Cluster and Density Functional Theories and Multistructural Variational Transition-State Theory with Multidimensional Tunneling

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Computational Study of the Thermochemistry of N2O5 and the Kinetics of the Reaction N2O5 + H2O → 2 HNO3

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Multipath Variational Transition State Theory: Rate Constant of the 1,4-Hydrogen Shift Isomerization of the 2-Cyclohexylethyl Radical

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Theoretical Kinetics studies of isoprene peroxy radical chemistry: The fate of Z-δ-(4-OH, 1-OO)-ISOPOO radical

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Atmospheric Ring-Closure and Dehydration Reactions of 1,4-Hydroxycarbonyls in the Gas Phase: The Impact of Catalysts

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Comparative study on H-abstraction reactions of MPK and DEK initiated by OH and CH3 radicals: Kinetic insights and model refinements

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Including Torsional Anharmonicity in Canonical and Microcanonical Reaction Path Calculations

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Quantum Thermochemistry: Multistructural Method with Torsional Anharmonicity Based on a Coupled Torsional Potential

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Unimolecular Reaction Pathways of a γ-Ketohydroperoxide from Combined Application of Automated Reaction Discovery Methods

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Theoretical kinetics of hydrogen abstraction reactions from propanol isomers by hydroperoxyl radical: Implication for combustion modeling

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Dual-Level Method for Estimating Multistructural Partition Functions with Torsional Anharmonicity

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Entropic Effects on the Free Energies of Clusters in Silane Plasmas

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Theoretical investigation for the reactions of triplet oxygen atom with dimethyl sulphide, ethyl methyl sulphide: mechanism and kinetics properties

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MSTor: A program for calculating partition functions, free energies, enthalpies, entropies, and heat capacities of complex molecules including torsional anharmonicity

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Computer Physics Communications, 2012, 183, 1803
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A product branching ratio controlled by vibrational adiabaticity and variational effects: Kinetics of the H + trans-N2H2 reactions

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Variational Effect and Anharmonic Torsion on Kinetic Modeling for Initiation Reaction of Dimethyl Ether Combustion

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Theoretical, Experimental, and Modeling Study of the Reaction of Hydrogen Atoms with 1- and 2-Pentene

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Investigation on the Thermal Dissociation of Vinyl Nitrite with a Saddle Point Involved

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Theoretical studies of the reactions of 1-Propanol, and 2-Propanol with hydrogen atom and methyl radical

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Kinetics of the Hydrogen Atom Abstraction Reactions from 1-Butanol by Hydroxyl Radical: Theory Matches Experiment and More

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Water Catalysis of the Reaction of Methanol with OH Radical in the Atmosphere is Negligible

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Reaction kinetics of hydrogen shift isomerization of 1-hexyl radicals

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Structure‐dependence in initial decomposition of trans‐1,2‐dimethylcyclohexyl isomers: Kinetic exploration and conformational analysis

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Harnessing the Combined Power of Theoretical and Experimental Data through Multiscale Informatics

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Comprehensive Multipath Variational Kinetics Study on Hydrogen Abstraction Reactions from Three Typical Dimethylcyclohexane Isomers by Hydroxyl Radicals: from the Electronic Structure to Model Applications

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Kinetics of the Hydrogen Abstraction from Carbon-3 of 1-Butanol by Hydroperoxyl Radical: Multi-Structural Variational Transition-State Calculations of a Reaction with 262 Conformations of the Transition State

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Path-dependent thermal rate constants: The case of the combustion reaction between methyl hexanoate and hydrogen atom

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Q2DTor: A program to treat torsional anharmonicity through coupled pair torsions in flexible molecules

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Comprehensive Theoretical Study on Four Typical Intramolecular Hydrogen Shift Reactions of Peroxy Radicals: Multireference Character, Recommended Model Chemistry, and Kinetics

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Multipath VTST rate constants for D + methyl formate reactions: Importance of torsional anharmonicity and conformational flexibility for combustion chemistry

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Chemical Physics Letters, 2018, 711, 132
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Kinetics of the Methanol Reaction with OH at Interstellar, Atmospheric, and Combustion Temperatures

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Theoretical Study on Abstraction and Addition Reaction Kinetics for a Medium-Size Unsaturated Methyl Ester: Methyl-3-hexenoate + H/OH Radicals

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Prediction of Experimentally Unavailable Product Branching Ratios for Biofuel Combustion: The Role of Anharmonicity in the Reaction of Isobutanol with OH

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