Dynamics of Water Dissociative Chemisorption on Ni(111): Effects of Impact Sites and Incident Angles

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

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

Dissociative chemisorption of methane on metal surfaces: Tests of dynamical assumptions using quantum models and ab initio molecular dynamics

(2014) Bret Jackson et al.   JOURNAL OF CHEMICAL PHYSICS

Validity of the site-averaging approximation for modeling the dissociative chemisorption of H2 on Cu(111) surface: A quantum dynamics study on two potential energy surfaces

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

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

A six-dimensional potential energy surface for Ru(0001)(2×2):CO

(2014) Gernot Füchsel et al.   JOURNAL OF CHEMICAL PHYSICS

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions

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

Dissociative Chemisorption of Methane on Ni and Pt Surfaces: Mode-Specific Chemistry and the Effects of Lattice Motion

(2014) Sven Nave et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Prediction of Mode Specificity, Bond Selectivity, Normal Scaling, and Surface Lattice Effects in Water Dissociative Chemisorption on Several Metal Surfaces Using the Sudden Vector Projection Model

(2014) Bin Jiang et al.   Journal of Physical Chemistry C

Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas–Surface Reaction

(2014) Francesco Nattino 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

Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface

(2014) Bin Jiang et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Towards Bond Selective Chemistry from First Principles: Methane on Metal Surfaces

(2014) X. J. Shen et al.   PHYSICAL REVIEW LETTERS

Vibrationally Promoted Dissociation of Water on Ni(111)

(2014) P. M. Hundt et al.   SCIENCE

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

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

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. 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

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

On the origin of mode- and bond-selectivity in vibrationally mediated reactions on surfaces

(2013) Daniel R. Killelea et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks

(2013) TianHui Liu et al.   Science China-Chemistry

Mode selectivity in methane dissociative chemisorption on Ni(111)

(2013) Bin Jiang et al.   Chemical Science

Vibrationally bond-selected chemisorption of methane isotopologues on Pt(111) studied by reflection absorption infrared spectroscopy

(2012) Li Chen et al.   FARADAY DISCUSSIONS

Non-adiabatic effects during the dissociative adsorption of O2at Ag(111)? A first-principles divide and conquer study

(2012) Itziar Goikoetxea et al.   NEW JOURNAL OF PHYSICS

Towards chemically accurate simulation of molecule–surface reactions

(2012) Geert-Jan Kroes   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation

(2012) B. Jiang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)

(2012) Bin Jiang et al.   Chemical Science

The dissociative chemisorption of methane on Ni(100): Reaction path description of mode-selective chemistry

(2011) Bret Jackson et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration

(2010) G. P. Krishnamohan et al.   JOURNAL OF CHEMICAL PHYSICS

Dynamics on Six-Dimensional Potential Energy Surfaces for H2/Cu(111): Corrugation Reducing Procedure versus Modified Shepard Interpolation Method and PW91 versus RPBE

(2010) C. Díaz et al.   Journal of Physical Chemistry C

Steric Effects in the Chemisorption of Vibrationally Excited Methane on Ni(100)

(2010) B. L. Yoder et al.   SCIENCE

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

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

State-resolved probes of methane dissociation dynamics

(2009) L.B.F. Juurlink et al.   PROGRESS IN SURFACE SCIENCE

A model for the dissociative adsorption of N2O on Cu(100) using a continuous potential energy surface

(2009) Sergei Manzhos et al.   SURFACE SCIENCE

Frontiers in Surface Scattering Simulations

(2008) G.-J. Kroes   SCIENCE

Bond-Selective Control of a Heterogeneously Catalyzed Reaction

(2008) D. R. Killelea et al.   SCIENCE