An ab initio -based global potential energy surface for the SH3 system and full-dimensional state-to-state quantum dynamics study for the H2 + HS → H2 S + H reaction

Rigorous close-coupling quantum dynamics calculation of thermal rate constants for the water formation reaction of H2 + OH on a high-level PES

(2018) Ralph Welsch   JOURNAL OF CHEMICAL PHYSICS

A neural network potential energy surface for the F + CH4 reaction including multiple channels based on coupled cluster theory

(2018) Jun Chen et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Well converged quantum rate constants for the H2 + OH → H2O + H reaction via transition state wave packet

(2018) Peng Sun et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2017) Ji Qi et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling Reaction Kinetics for the Hydrogen Abstraction Reaction H + H2S → H2 + HS in the Interstellar Medium

(2017) Thanja Lamberts et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Sulphur-bearing molecules in AGB stars

(2017) T. Danilovich et al.   ASTRONOMY & ASTROPHYSICS

State-to-state differential cross sections for a four-atom reaction: H2 + OH → H2O + H in full dimensions

(2016) Zhiqiang Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Dandan Lu et al.   JOURNAL OF CHEMICAL PHYSICS

State-to-state differential cross sections for D2 + OH → D + DOH reaction: Influence of vibrational excitation of OH reactant

(2016) Bin Zhao et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2016) Dandan Lu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A local mode picture for H atom reaction with vibrationally excited H2O: a full dimensional state-to-state quantum dynamics investigation

(2016) Shu Liu et al.   Chemical Science

Modelling the sulphur chemistry evolution in Orion KL

(2014) G. B. Esplugues et al.   ASTRONOMY & ASTROPHYSICS

Effects of H2S addition on hydrogen ignition behind reflected shock waves: Experiments and modeling

(2013) Olivier Mathieu et al.   COMBUSTION AND FLAME

Mode specificity in the H + H2O → H2 + OH reaction: A full-dimensional quantum dynamics study

(2013) Bina Fu et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: An accurate global potential energy surface for the OH + CO → H + CO2 reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks

(2013) Jun Chen et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces

(2013) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

The dynamics of the D2 + OH → HOD + D reaction: A combined theoretical and experimental study

(2012) Shu Liu et al.   FARADAY DISCUSSIONS

Time-dependent wave packet theory for state-to-state differential cross sections of four-atom reactions in full dimensions: Application to the HD + OH → H2O + D reaction

(2012) Shu Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Experimental and kinetic modelling study of H2S oxidation

(2012) Chenlai (Ryan) Zhou et al.   PROCEEDINGS OF THE COMBUSTION INSTITUTE

State-to-state reactive scattering in six dimensions using reactant–product decoupling: OH + H2 → H2O + H (J = 0)

(2011) Marko T. Cvitaš et al.   JOURNAL OF CHEMICAL PHYSICS

Experimental and Theoretical Differential Cross Sections for a Four-Atom Reaction: HD + OH -> H2O + D

(2011) C. Xiao et al.   SCIENCE

Quantum Wave Packet Method for State-to-State Reactive Scattering Calculations on AB + CD → ABC + D Reactions†

(2009) Marko T. Cvitaš et al.   JOURNAL OF PHYSICAL CHEMISTRY A