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

Vibrational Control of Bimolecular Reactions with Methane by Mode, Bond, and Stereo Selectivity

(2016) Kopin Liu   Annual Review of Physical Chemistry

Recent Advances in Quantum Dynamics of Bimolecular Reactions

(2016) Dong H. Zhang et al.   Annual Review of Physical Chemistry

Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity

(2016) Bin Jiang et al.   CHEMICAL SOCIETY REVIEWS

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

(2016) Bin Jiang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

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

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

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

(2016) Brian Kolb et al.   JOURNAL OF CHEMICAL PHYSICS

Rotational and Isotopic Effects in the H2 + OH+ → H + H2O+ Reaction

(2016) Hongwei Song et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Comparison of experimental and theoretical quantum-state-selected integral cross-sections for the H2O+ + H2 (D2) reactions in the collision energy range of 0.04–10.00 eV

(2016) Hongwei Song et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Control of chemical reactivity by transition-state and beyond

(2016) Hua Guo et al.   Chemical Science

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Perspective: Vibrational-induced steric effects in bimolecular reactions

(2015) Kopin Liu   JOURNAL OF CHEMICAL PHYSICS

Rotational Mode Specificity in the F– + CH3Y [Y = F and Cl] SN2 Reactions

(2015) István Szabó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Mode Specificity in the HCl + OH → Cl + H2O Reaction: Polanyi’s Rules vs Sudden Vector Projection Model

(2015) Hongwei Song et al.   JOURNAL OF PHYSICAL CHEMISTRY A

State-to-State Mode Specificity: Energy Sequestration and Flow Gated by Transition State

(2015) Bin Zhao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple

(2014) Hua Guo et al.   ACCOUNTS OF CHEMICAL RESEARCH

Effects of reactant rotational excitations on H2 + NH2 → H + NH3 reactivity

(2014) Hongwei Song et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Hongwei Song et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2014) Hongwei Song et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: The origin of rotational enhancement effect for the reaction of H2O+ + H2 (D2)

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

Effects of reagent rotational excitation on the H + CHD3 → H2 + CD3 reaction: A seven dimensional time-dependent wave packet study

(2014) Zhaojun Zhang et al.   JOURNAL OF CHEMICAL PHYSICS

Rotational mode specificity in the Cl + CHD3 → HCl + CD3 reaction

(2014) Rui Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Reaction Dynamics of Methane with F, O, Cl, and Br on ab Initio Potential Energy Surfaces

(2014) Gábor Czakó et al.   JOURNAL OF PHYSICAL CHEMISTRY A

The translational, rotational, and vibrational energy effects on the chemical reactivity of water cation H2O+(X 2B1) in the collision with deuterium molecule D2

(2013) Yuntao Xu 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

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

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

Quantum approaches to polyatomic reaction dynamics

(2012) Gunnar Nyman et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Communication: Rovibrationally selected absolute total cross sections for the reaction H2O+(X2B1; v1+v2+v3+ = 000; N+Ka+Kc+) + D2: Observation of the rotational enhancement effect

(2012) Yuntao Xu et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Theoretical Study of the Validity of the Polanyi Rules for the Late-Barrier Cl + CHD3 Reaction

(2012) Zhaojun Zhang et al.   Journal of Physical Chemistry Letters

Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

(2012) Nongnuch Artrith et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Dynamics of the Reaction of Methane with Chlorine Atom on an Accurate Potential Energy Surface

(2011) G. Czako et al.   SCIENCE

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

(2011) C. Xiao et al.   SCIENCE

Ab initioquality neural-network potential for sodium

(2010) Hagai Eshet et al.   PHYSICAL REVIEW B

Graphite-diamond phase coexistence study employing a neural-network mapping of theab initiopotential energy surface

(2010) Rustam Z. Khaliullin et al.   PHYSICAL REVIEW B

CH Stretching Excitation in the Early Barrier F + CHD3 Reaction Inhibits CH Bond Cleavage

(2009) W. Zhang et al.   SCIENCE

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

Tracking the energy flow along the reaction path

(2008) S. Yan et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA