An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

Thermal rate coefficients for the Cl + CH4/CD4 reactions were studied on a new full-dimensional accurate potential energy surface with the spin–orbit corrections considered in the entrance channel.

Ro-vibrational spectra of the simplest deuterated criegee intermediate CD2OO

Comprehensive Investigations of the Cl + CH 3 OH → HCl + CH 3 O/CH 2 OH Reaction: Validation of Experiment and Dynamic Insights

High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning

Accurate Global Potential Energy Surfaces for the H + CH3OH Reaction by Neural Network Fitting with Permutation Invariance

Correction: Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

Correction for ‘Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface’ by Jun Li et al., Phys. Chem. Chem. Phys., 2017, 19, 23280–23288.

Reaction pathways and kinetics study on a syngas combustion system: CO + HO2 in an H2O environment

The reaction between CO and HO2 plays a significant role in syngas combustion.

Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

Exceptional levofloxacin removal using biochar-derived porous carbon sheets: Mechanisms and density-functional-theory calculation

Capture of the Sulfur Monoxide–Hydroxyl Radical Complex

Ring-polymer molecular dynamics studies of thermal rate coefficients for reaction F + H2O → HF + OH

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

The first full-dimensional accurate potential energy surface was developed for the CO + H2O system based on ca. 102 000 points calculated at the CCSD(T)-F12a/AVTZ level using a permutation invariant polynomial-neural network (PIP-NN) method.

Theoretical Study for the Ground Electronic State of the Reaction OH + SO → H + SO2

Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F

Comprehensive dynamical simulations of a prototypical multi-channel reaction on a globally accurate potential energy surface show that the non-statistical product branching is dictated by unique stereodynamics in the entrance channels.

Rate coefficients and branching ratio for multi-channel hydrogen abstractions from CH3OH by F

Photoelectron–Photofragment Coincidence Studies on the Dissociation Dynamics of the OH–CH4 Complex

Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

The quasi-classical trajectory predicts the rate coefficient of the OH + HO2 → H2O + O2 reaction based on a full dimensional accurate PIP-NN PES, which is fit to 108 000 points calculated at the CCSD(T)-F12a/AVTZ level.

Quantum dynamical investigation of product state distributions of the F + CH3OH → HF + CH3O reaction via photodetachment of the F−(HOCH3) anion

A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

Several symmetry strategies have been compared in fitting full dimensional accurate potentials for reactive systems based on a neural network approach.

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface

Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH

The underlying energy flow accounts for the disparate efficiencies of the two stretching modes of the reactant H2O.

Quasi-classical dynamics investigations of the F + D 2 O → DF + OD reaction on a full dimensional accurate potential energy surface

Energy-Saving Reduced-Pressure Extractive Distillation with Heat Integration for Separating the Biazeotropic Ternary Mixture Tetrahydrofuran–Methanol–Water

Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy

Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F–H–OH]−

Photodetaching vibrationally excited FH2O− channels energy into the reaction coordinate of the F + H2O reaction, as shown in this joint experimental-theoretical study.

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

A full-dimensional accurate PES for the C(3P) + H2O reaction is developed using the PIP-NN method.

Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction

The first accurate PES for the OH + H2O reaction is developed by using the permutation invariant polynomial-neural network method to fit ∼48 000 CCSD(T)-F12a/AVTZ calculated points.

Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction

Rotational excitation of the interstellar NH2 radical by H2

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

Imaging a multidimensional multichannel potential energy surface: Photodetachment of H−(NH3) and NH4−

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A′ potential energy surface

RPMD rate coefficients are consistent with exact QM calculations, indicating that a reliable potential energy surface is desirable to reproduce experiment.

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

Mode specific dynamics in the H2 + SH → H + H2S reaction

Full-dimensional quantum dynamics and quasi-classical trajectory studies indicate strong mode selectivity in the H2 + SH reaction.

An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2

A full dimensional potential energy surface for the lowest triplet state of H2O2 was developed at the MRCI-F12 level.

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface

Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system

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

Rate Coefficient for the4Heμ + CH4Reaction at 500 K: Comparison between Theory and Experiment

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane

Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5

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

From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

Near Spectroscopically Accurate Ab Initio Potential Energy Surface for NH4+and Variational Calculations of Low-Lying Vibrational Levels

Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: A quasi-classical trajectory study

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

State-Resolved Quantum Dynamics of Photodetachment of HCO2−/DCO2− on an Accurate Global Potential Energy Surface

An experimental and theoretical study on rotational constants of vibrationally excited CH2OO

Insights into the bond-selective reaction of Cl + HOD(nOH) → HCl + OD

The theoretical study of the title reaction reveals strong bond selectivity, vibrational enhancement, and unique product distributions, in agreement with the experiment.

Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO)

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: A six-dimensional study

Mode specificity in the HF + OH → F + H2O reaction

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

A nine-dimensional global potential energy surface (PES) for the NH4 system is developed from ∼105 high-level ab initio points and the hydrogen abstraction kinetics on the PES agree with experiment.

Quantum and quasi-classical dynamics of the OH + CO → H + CO2reaction on a new permutationally invariant neural network potential energy surface

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit

Hemibond complexes between H2S and free radicals (F, Cl, Br, and OH)

Full-dimensional characterization of photoelectron spectra of HOCO−and DOCO−and tunneling facilitated decay of HOCO prepared by anion photodetachment

A comparison study of the H + CH4 and H + SiH4 reactions with eight-dimensional quantum dynamics: normal mode versus local mode in the reactant molecule vibration

Nine-dimensional quantum dynamics study of the H2+ NH2→ H + NH3reaction: a rigorous test of the sudden vector projection model

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

Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): Quasi-seven-dimensional quantum dynamics on a refined potential energy surface

Reactant Vibrational Excitations Are More Effective than Translational Energy in Promoting an Early-Barrier Reaction F + H2O → HF + OH

Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

Communication: Covalent nature of X⋯H2O (X = F, Cl, and Br) interactions

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems

Accurate Determination of Barrier Height and Kinetics for the F + H2O → HF + OH Reaction

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O

Quantum Manifestation of Roaming in H + MgH → Mg + H2: The Birth of Roaming Resonances

Mode selectivity in methane dissociative chemisorption on Ni(111)

A new ab initio based global HOOH(13A″) potential energy surface for the O(3P) + H2O(X1A1) ↔ OH(X2Π) + OH(X2Π) reaction

Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics

Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface

An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

Quasi-Classical Trajectory Study of the HO + CO → H + CO2Reaction on a New ab Initio Based Potential Energy Surface

Kinetic study of the formation of triphenylene from the condensation of C12H10+C6H5

Communication: A chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

Investigations on the Kinetics for the Reaction Class of Hydrogen Abstractions from Substituted Cyclohexane by Hydrogen Atom

Tunneling Facilitated Dissociation toH+CO2inHOCO−Photodetachment

Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface

CO2Vibrational State Distributions From Quasi-Classical Trajectory Studies of the HO + CO → H + CO2Reaction and H + CO2Inelastic Collision

A theoretical search for stable bent and linear structures of low-lying electronic states of the titanium dioxide (TiO2) molecule

Computational Study of the Reaction Mechanism of the Methylperoxy Self-Reaction

Experiment and kinetics simulation on the pyrolysis of n-decane

Pyrolysis mechanism of hydrocarbon fuels and kinetic modeling

Symmetry forbidden vibronic spectra and internal conversion in benzene

Unimolecular decomposition mechanism of vinyl alcohol by computational study

Solvent reorganization energy of electron transfer by a modified ellipsoidal cavity model