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

Quantum mechanical calculations of state-to-state cross sections and rate constants for the F + DCl → Cl + DF reaction

(2015) Niyazi Bulut et al.   JOURNAL OF CHEMICAL PHYSICS

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

Rate Coefficient for the 4Heμ + CH4 Reaction at 500 K: Comparison between Theory and Experiment

(2015) Donald J. Arseneau et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Quantum Rate Coefficients and Kinetic Isotope Effect for the Reaction Cl + CH4 → HCl + CH3 from Ring Polymer Molecular Dynamics

(2014) Yongle Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Ring-Polymer Molecular Dynamics Rate Coefficient Calculations for Insertion Reactions: X + H2 → HX + H (X = N, O)

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

Which Is Better at Predicting Quantum-Tunneling Rates: Quantum Transition-State Theory or Free-Energy Instanton Theory?

(2014) Yanchuan Zhang et al.   Journal of Physical Chemistry Letters

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

Ring-Polymer Molecular Dynamics: Quantum Effects in Chemical Dynamics from Classical Trajectories in an Extended Phase Space

(2013) Scott Habershon et al.   Annual Review of Physical Chemistry

On the uniqueness of t → 0+ quantum transition-state theory

(2013) Timothy J. H. Hele 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

Derivation of a true (t → 0+) quantum transition-state theory. I. Uniqueness and equivalence to ring-polymer molecular dynamics transition-state-theory

(2013) Timothy J. H. Hele et al.   JOURNAL OF CHEMICAL PHYSICS

A study of resonance progressions in the F + HCl → Cl + HF reaction: A lifetime matrix analysis of pre-reactive and post-reactive collision complexes

(2013) Kaito Takahashi 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

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

(2013) Thanh Lam Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

State-to-state quantum dynamics of the F + HCl (vi = 0, ji = 0) → HF(vf, jf) + Cl reaction on the ground state potential energy surface

(2013) Anyang Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

A ring polymer molecular dynamics study of the isotopologues of the H + H2 reaction

(2013) Yury V. Suleimanov et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quasiclassical state-to-state dynamics of the F+HCl reaction on a ground 12A′ potential energy surface

(2013) Zhi-Xin Duan et al.   Computational and Theoretical Chemistry

RPMDrate: Bimolecular chemical reaction rates from ring polymer molecular dynamics

(2012) Yu.V. Suleimanov et al.   COMPUTER PHYSICS COMMUNICATIONS

Accurate quantum wave packet calculations for the F + HCl → Cl + HF reaction on the ground 12A′ potential energy surface

(2012) Niyazi Bulut et al.   JOURNAL OF CHEMICAL PHYSICS

Influence of collision energy and reagent rotation on the cross sections and product polarizations of the reaction F+ HCl

(2012) Zhi Xin Duan et al.   JOURNAL OF CHEMICAL PHYSICS

Surface Diffusion of Hydrogen on Ni(100) from Ring Polymer Molecular Dynamics

(2012) Yury V. Suleimanov   Journal of Physical Chemistry C

Chemical Reaction Rates from Ring Polymer Molecular Dynamics: Zero Point Energy Conservation in Mu + H2 → MuH + H

(2012) Ricardo Pérez de Tudela et al.   Journal of Physical Chemistry Letters

Ring Polymer Molecular Dynamics Calculations of Thermal Rate Constants for the O(3P) + CH4 → OH + CH3 Reaction: Contributions of Quantum Effects

(2012) Yongle Li et al.   Journal of Physical Chemistry Letters

A QUASI-CLASSICAL TRAJECTORY STUDY ON STEREODYNAMICS OF THE F + HCl (v = 0, j = 0) → HF + Cl REACTION

(2012) XIAN-FANG YUE et al.   JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY

Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3

(2011) Yury V. Suleimanov et al.   JOURNAL OF CHEMICAL PHYSICS

Quasi-classical trajectory study of the dynamics of the reaction F+DCl (v=0, j=0)→DF+Cl

(2011) Shuhui Yin et al.   Computational and Theoretical Chemistry

Isotope effect of the stereodynamics in the reactions F+HCl→HF+Cl and F+DCl→DF+Cl

(2010) ShuHui Yin et al.   CHINESE SCIENCE BULLETIN

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

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

(2009) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Bimolecular reaction rates from ring polymer molecular dynamics

(2009) Rosana Collepardo-Guevara et al.   JOURNAL OF CHEMICAL PHYSICS

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

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

Rotational, Steric, and Coriolis Effects on the F + HCl → HF + Cl Reaction on the 12A′ Ground-State Surface†

(2009) Paolo Defazio et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Cold and ultracold chemical reactions of F+HCl and F+DCl

(2008) Goulven Quéméner et al.   JOURNAL OF CHEMICAL PHYSICS