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

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

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

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

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

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

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

Competition between abstraction and exchange channels in H + HCN reaction: Full-dimensional quantum dynamics

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

Mode-specific tunneling using the Qim path: Theory and an application to full-dimensional malonaldehyde

(2013) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Relative efficacy of vibrational vs. translational excitation in promoting atom-diatom reactivity: Rigorous examination of Polanyi's rules and proposition of sudden vector projection (SVP) model

(2013) Bin Jiang 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

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

Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface

(2013) Bin Jiang et al.   Journal of Physical Chemistry C

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

(2013) Jun Li et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Control of Mode/Bond Selectivity and Product Energy Disposal by the Transition State: X + H2O (X = H, F, O(3P), and Cl) Reactions

(2013) Bin Jiang et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

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

Mode selectivity in methane dissociative chemisorption on Ni(111)

(2013) Bin Jiang et al.   Chemical Science

Quantum dynamics of complex-forming bimolecular reactions

(2012) H. Guo   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

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

Calculation of multiple initial state selected reaction probabilities from Chebyshev flux-flux correlation functions: Influence of reactant internal excitations on H + H2O → OH + H2

(2011) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of second-order split operator and Chebyshev propagator in wave packet based state-to-state reactive scattering calculations

(2009) Zhigang Sun 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

Time-dependent and time-independent wavepacket approaches to reactive scattering and photodissociation dynamics

(2008) Gabriel G. Balint-Kurti   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Evidence for excited spin-orbit state reaction dynamics in F+H2: Theory and experiment

(2008) François Lique et al.   JOURNAL OF CHEMICAL PHYSICS

Chemical dynamics of vibrationally excited molecules: Controlling reactions in gases and on surfaces

(2008) F. F. Crim   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA