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

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

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

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

(2015) Jun Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

(2014) Anyang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

(2014) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Jun Li et al.   Journal of Physical Chemistry Letters

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

(2014) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Classical dynamics of chemical reactions in a quantum spirit

(2013) Laurent Bonnet   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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. II. Four-atom systems

(2013) Jun Li 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

On the Choice of the Ab Initio Level of Theory for Potential Energy Surface Developments

(2013) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

(2012) Jun Li 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

Explicitly Correlated R12/F12 Methods for Electronic Structure

(2011) Liguo Kong et al.   CHEMICAL REVIEWS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) C. Xiao et al.   SCIENCE

Correlation consistent basis sets for molecular core-valence effects with explicitly correlated wave functions: The atoms B–Ne and Al–Ar

(2010) J. Grant Hill et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally invariant potential energy surfaces in high dimensionality

(2009) Bastiaan J. Braams et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

A theoretical study of the thermodynamics and kinetics of small organosulfur compounds

(2009) Aäron G. Vandeputte et al.   THEORETICAL CHEMISTRY ACCOUNTS