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

The Dynamics of Molecular Interactions and Chemical Reactions at Metal Surfaces: Testing the Foundations of Theory

(2015) Kai Golibrzuch et al.   Annual Review of Physical Chemistry

Precursor-mediated reactivity of vibrationally hot molecules: Methane activation on Ir(111)

(2015) Eric Dombrowski et al.   CATALYSIS TODAY

A full-dimensional quantum dynamics study of the mode specificity in the H + HOD abstraction reaction

(2015) Bina Fu 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

Perspective: Vibrational-induced steric effects in bimolecular reactions

(2015) Kopin Liu   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

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

Mode- and Bond-Selective Chemistry on Metal Surfaces: The Dissociative Chemisorption of CHD3 on Ni(111)

(2015) Han Guo et al.   Journal of Physical Chemistry C

Insights into the bond-selective reaction of Cl + HOD(nOH) → HCl + OD

(2015) Jun Li et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2015) Bin Jiang et al.   PHYSICAL REVIEW LETTERS

Embedded Correlated Wavefunction Schemes: Theory and Applications

(2014) Florian Libisch et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

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

Water adsorption and dissociation on Ni(110): How is it different from its close packed counterparts?

(2014) H. Seenivasan 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

Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model

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

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

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

Vibrational Activation of Methane Chemisorption: The Role of Symmetry

(2014) P. Morten Hundt et al.   Journal of Physical Chemistry Letters

Mode Specificity, Bond Selectivity, and Product Energy Disposal in X + CH4/CHD3(X=H, F, O(3P), Cl, and OH) Hydrogen Abstraction Reactions: Perspective from Sudden Vector Projection Model

(2014) Bin Jiang et al.   JOURNAL OF THE CHINESE CHEMICAL SOCIETY

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

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

The dissociative chemisorption of methane on Ni(100) and Ni(111): Classical and quantum studies based on the reaction path Hamiltonian

(2013) Michael Mastromatteo 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

Water dissociation on Ni(100) and Ni(111): Effect of surface temperature on reactivity

(2013) H. Seenivasan et al.   JOURNAL OF CHEMICAL PHYSICS

Mode specificity in the H + H2O → H2 + OH reaction: A full-dimensional quantum dynamics study

(2013) Bina Fu 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

The dissociative chemisorption of methane on Ni(111): The effects of molecular vibration and lattice motion

(2013) Bret Jackson 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

State-Resolved Reactivity of Methane (ν2 + ν4) on Ni(111)

(2013) Nan Chen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Dissociative Chemisorption of Methane on Pt(110)-(1×2): Effects of Lattice Motion on Reactions at Step Edges

(2013) Dongwon Han 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

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

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

Quantum state-resolved CH4 dissociation on Pt(111): coverage dependent barrier heights from experiment and density functional theory

(2013) Hirokazu Ueta 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

Molecular reaction dynamics across the phases: similarities and differences

(2012) F. Fleming Crim   FARADAY DISCUSSIONS

Communication: Angle-resolved thermal dissociative sticking of CH4 on Pt(111): Further indication that rotation is a spectator to the gas-surface reaction dynamics

(2012) J. K. Navin et al.   JOURNAL OF CHEMICAL PHYSICS

Water dissociation on Cu (111): Effects of molecular orientation, rotation, and vibration on reactivity

(2012) Arobendo Mondal et al.   JOURNAL OF CHEMICAL PHYSICS

An eight-dimensional quantum mechanical Hamiltonian for X + YCZ3 system and its applications to H + CH4 reaction

(2012) Rui Liu et al.   JOURNAL OF CHEMICAL PHYSICS

Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity

(2012) Terry J. Frankcombe 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

Mode Selectivity for a “Central” Barrier Reaction: Eight-Dimensional Quantum Studies of the O(3P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

(2012) Rui Liu et al.   Journal of Physical Chemistry Letters

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

Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100}

(2012) Marco Sacchi et al.   PHYSICAL CHEMISTRY CHEMICAL 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

Alignment dependent chemisorption of vibrationally excited CH4(ν3) on Ni(100), Ni(110), and Ni(111)

(2011) Bruce L. Yoder et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Bret Jackson 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

Mode-Specific Chemisorption of CH4 on Pt{110}-(1 × 2) Explored by First-Principles Molecular Dynamics

(2011) M. Sacchi et al.   Journal of Physical Chemistry C

Accurate calculations of reaction rates: predictive theory based on a rigorous quantum transition state concept

(2011) Uwe Manthe   MOLECULAR PHYSICS

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{110}-(1×2): A first-principles molecular dynamics study

(2011) M. Sacchi et al.   Computational and Theoretical Chemistry

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

State-resolved reactivity of CH4 on Pt(110)-(1×2): The role of surface orientation and impact site

(2010) Régis Bisson et al.   JOURNAL OF CHEMICAL PHYSICS

Methane dissociation and adsorption on Ni(111), Pt(111), Ni(100), Pt(100), and Pt(110)-(1×2): Energetic study

(2010) Sven Nave et al.   JOURNAL OF CHEMICAL PHYSICS

The temperature dependence of methane dissociation on Ni(111) and Pt(111): Mixed quantum-classical studies of the lattice response

(2010) Ashwani Kumar Tiwari et al.   JOURNAL OF CHEMICAL PHYSICS

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

Towards an understanding of the vibrational mode specificity for dissociative chemisorption of CH4 on Ni(111): a 15 dimensional study

(2010) Krishnamohan G. Prasanna et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Mode-specific reactivity ofCH4onPt(110)−(1×2): The concerted role of stretch and bend excitation

(2010) Régis Bisson et al.   PHYSICAL REVIEW B

Vibrational mode-selective chemistry: Methane dissociation on Ni(100)

(2010) Sven Nave et al.   PHYSICAL REVIEW B

Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction

(2010) W. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

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

(2010) B. L. Yoder et al.   SCIENCE

Permutationally invariant potential energy surfaces in high dimensionality

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

Methane dissociation on Ni(111) and Pt(111): Energetic and dynamical studies

(2009) Sven Nave 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

Surface Temperature Dependence of Methane Activation on Ni(111)

(2009) D. R. Killelea et al.   Journal of Physical Chemistry C

Density Functional Theory Comparison of Water Dissociation Steps on Cu, Au, Ni, Pd, and Pt

(2009) Abhijit A. Phatak et al.   Journal of Physical Chemistry C

Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect

(2009) Ashwani Kumar Tiwari et al.   PHYSICAL REVIEW LETTERS

State-resolved probes of methane dissociation dynamics

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

Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)

(2009) C. Diaz et al.   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

Adsorption dynamics of water on Pt{110}−(1×2)

(2008) Fathima R. Laffir et al.   JOURNAL OF CHEMICAL PHYSICS

Mechanism of the Water Gas Shift Reaction on Pt:  First Principles, Experiments, and Microkinetic Modeling

(2008) Lars C. Grabow et al.   Journal of Physical Chemistry C

On the Mechanism of Low-Temperature Water Gas Shift Reaction on Copper

(2008) Amit A. Gokhale et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces

(2008) J. I. Juaristi et al.   PHYSICAL REVIEW LETTERS

Energy transfer and chemical dynamics at solid surfaces: The special role of charge transfer

(2008) A WODTKE et al.   PROGRESS IN 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