Nonthermal rate constants for CH4* + X → CH3 + HX, X = H, O, OH, and O2

Full-dimensional quantum dynamics calculations for H + CHD3 → H2 + CD3: The effect of multiple vibrational excitations

(2018) Roman Ellerbrock et al.   JOURNAL OF CHEMICAL PHYSICS

Ab initiostate-specific N2+ O dissociation and exchange modeling for molecular simulations

(2017) Han Luo et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Computations and Active Thermochemical Tables Hand in Hand: Heats of Formation of Core Combustion Species

(2017) Stephen J. Klippenstein et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ephemeral collision complexes mediate chemically termolecular transformations that affect system chemistry

(2017) Michael P. Burke et al.   Nature Chemistry

Reactive collisions for NO(2Π) + N(4S) at temperatures relevant to the hypersonic flight regime

(2017) Otoniel Denis-Alpizar et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Ramifications of including non-equilibrium effects for HCO in flame chemistry

(2017) Nicole J. Labbe et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Vibrational Control of Bimolecular Reactions with Methane by Mode, Bond, and Stereo Selectivity

(2016) Kopin Liu   Annual Review of Physical Chemistry

Communication: Equivalence between symmetric and antisymmetric stretching modes of NH3 in promoting H + NH3 → H2 + NH2 reaction

(2016) Hongwei Song et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical Reaction Rate Coefficients from Ring Polymer Molecular Dynamics: Theory and Practical Applications

(2016) Yury V. Suleimanov et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Effect of thermal nonequilibrium on reactions in hydrogen combustion

(2016) S. Voelkel et al.   SHOCK WAVES

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Rate coefficients of the H + CH4 → H2 + CH3 reaction from ring polymer molecular dynamics on a highly accurate potential energy surface

(2015) Qingyong Meng et al.   JOURNAL OF CHEMICAL PHYSICS

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

A Quasiclassical Study of the F(2P) + CHD3 (ν1 = 0,1) Reactive System on an Accurate Potential Energy Surface

(2015) Juliana Palma et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Weakly Bound Free Radicals in Combustion: “Prompt” Dissociation of Formyl Radicals and Its Effect on Laminar Flame Speeds

(2015) Nicole J. Labbe et al.   Journal of Physical Chemistry Letters

Effect of non-thermal product energy distributions on ketohydroperoxide decomposition kinetics

(2015) C. Franklin Goldsmith et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

Towards a quantitative understanding of the role of non-Boltzmann reactant distributions in low temperature oxidation

(2015) Michael P. Burke et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

QCT dynamics study of the reaction of hydroxyl radical and methane using a new ab initio fitted full-dimensional analytical potential energy surface

(2015) Joaquin Espinosa-Garcia et al.   THEORETICAL CHEMISTRY ACCOUNTS

Consecutive Chemical Activation Steps in the OH-Initiated Atmospheric Degradation of Isoprene: An Analysis with Coupled Master Equations

(2014) Mark Pfeifle et al.   INTERNATIONAL JOURNAL OF CHEMICAL KINETICS

Eight-dimensional quantum reaction rate calculations for the H+CH4 and H2+CH3 reactions on recent potential energy surfaces

(2014) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

The hydrogen abstraction reaction O(3P) + CH4: A new analytical potential energy surface based on fit toab initiocalculations

(2014) Eloisa González-Lavado et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces

(2014) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Predictive a priori pressure-dependent kinetics

(2014) Ahren W. Jasper et al.   SCIENCE

The influence of translational and vibrational energy on the reaction of Cl with CH3D

(2013) Andrew E. Berke et al.   JOURNAL OF CHEMICAL PHYSICS

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

(2013) Yongle Li et al.   JOURNAL OF CHEMICAL PHYSICS

Collision Efficiency of Water in the Unimolecular Reaction CH4 (+H2O) ⇆ CH3 + H (+H2O): One-Dimensional and Two-Dimensional Solutions of the Low-Pressure-Limit Master Equation

(2013) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Bond and mode selectivity in the OH + NH2D reaction: a quasi-classical trajectory calculation

(2013) M. Monge-Palacios et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Reaction of Methacrolein with the Hydroxyl Radical in Air: Incorporation of Secondary O2 Addition into the MACR + OH Master Equation

(2012) Gabriel da Silva   JOURNAL OF PHYSICAL CHEMISTRY A

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction

(2012) Zhaojun Zhang et al.   Journal of Physical Chemistry Letters

Interception of Excited Vibrational Quantum States by O2 in Atmospheric Association Reactions

(2012) D. R. Glowacki et al.   SCIENCE

Application of state-to-state approach in estimation of thermally nonequilibrium reaction rate constants in mode approximation

(2011) I.V. Arsentiev et al.   CHEMICAL PHYSICS

Theoretical Unimolecular Kinetics for CH4+ M ⇄ CH3+ H + M in Eight Baths, M = He, Ne, Ar, Kr, H2, N2, CO, and CH4

(2011) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface

(2011) G. Czako et al.   SCIENCE

The Role of Excited Electronic States in Hypervelocity Collisions: Enhancement of the O(3P) + HCl → OCl + H Reaction Channel

(2010) Andrew J. Binder et al.   Journal of Physical Chemistry Letters

The hydrogen abstraction reaction H+CH[sub 4]. II. Theoretical investigation of the kinetics and dynamics

(2009) J. Espinosa-García et al.   JOURNAL OF CHEMICAL PHYSICS

Coupled-surface investigation of the photodissociation of NH3(Ã): Effect of exciting the symmetric and antisymmetric stretching modes

(2009) David Bonhommeau et al.   JOURNAL OF CHEMICAL PHYSICS

The hydrogen abstraction reaction H+CH[sub 4]. I. New analytical potential energy surface based on fitting to ab initio calculations

(2009) Jose C. Corchado et al.   JOURNAL OF CHEMICAL PHYSICS

Collisional Energy Transfer in Unimolecular Reactions: Direct Classical Trajectories for CH4⇄ CH3+ H in Helium

(2009) Ahren W. Jasper et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Oxidation of Ethyne and But-2-yne. 2. Master Equation Simulations

(2008) Andrea Maranzana et al.   JOURNAL OF PHYSICAL CHEMISTRY A