Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface

Quantum Monte Carlo Calculations on a Benchmark Molecule–Metal Surface Reaction: H2 + Cu(111)

(2017) Katharina Doblhoff-Dier et al.   Journal of Chemical Theory and Computation

Surface Reaction Barriometry: Methane Dissociation on Flat and Stepped Transition-Metal Surfaces

(2017) Davide Migliorini et al.   Journal of Physical Chemistry Letters

Coherent quantum scattering of CH4 from Ni(111)

(2017) Amjad Al Taleb et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Surface reaction dynamics

(2016) Xueming Yang et al.   CHEMICAL SOCIETY REVIEWS

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

(2016) Bin Jiang et al.   CHEMICAL SOCIETY REVIEWS

Quantum and classical dynamics of reactive scattering of H2 from metal surfaces

(2016) Geert-Jan Kroes 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

Communication: Enhanced dissociative chemisorption of CO2 via vibrational excitation

(2016) Bin Jiang et al.   JOURNAL OF CHEMICAL PHYSICS

Methane dissociation on Pt(111): Searching for a specific reaction parameter density functional

(2016) Francesco Nattino et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Methane dissociation on Ni(111) surface: Importance of azimuth and surface impact site

(2016) Xiangjian Shen et al.   JOURNAL OF CHEMICAL PHYSICS

Mode-selective chemistry on metal surfaces: The dissociative chemisorption of CH4 on Pt(111)

(2016) Han Guo et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Fitting potential energy surfaces with fundamental invariant neural network

(2016) Kejie Shao et al.   JOURNAL OF CHEMICAL PHYSICS

Electron-hole pair effects in methane dissociative chemisorption on Ni(111)

(2016) Xuan Luo et al.   JOURNAL OF CHEMICAL PHYSICS

Origin of Steric Effects in Methane Dissociative Chemisorption

(2016) Bin Jiang et al.   Journal of Physical Chemistry C

Chemically Accurate Simulation of a Polyatomic Molecule-Metal Surface Reaction

(2016) Francesco Nattino et al.   Journal of Physical Chemistry Letters

Effects of Lattice Motion on Dissociative Chemisorption: Toward a Rigorous Comparison of Theory with Molecular Beam Experiments

(2016) Han Guo et al.   Journal of Physical Chemistry Letters

Methane dissociation on Ni(111): A fifteen-dimensional potential energy surface using neural network method

(2015) Xiangjian Shen et al.   JOURNAL OF CHEMICAL PHYSICS

Bond-Selective and Mode-Specific Dissociation of CH3D and CH2D2 on Pt(111)

(2015) P. Morten Hundt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Toward a Database of Chemically Accurate Barrier Heights for Reactions of Molecules with Metal Surfaces

(2015) Geert-Jan Kroes   Journal of Physical Chemistry Letters

CH4 dissociation on Ni(111): a quantum dynamics study of lattice thermal motion

(2015) Xiangjian Shen 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

Cutting a chemical bond with demon's scissors: Mode- and bond-selective reactivity of methane on metal surfaces

(2015) A. Lozano et al.   SURFACE SCIENCE

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

Communication: Rigorous quantum dynamics of O + O2 exchange reactions on an ab initio potential energy surface substantiate the negative temperature dependence of rate coefficients

(2014) Yaqin Li 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

Six-dimensional quantum dynamics study for the dissociative adsorption of DCl on Au(111) surface

(2014) Tianhui Liu 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

Importance of a Nonlocal Description of Electron–Electron Interactions in Modeling the Dissociative Adsorption of H2 on Cu(100)

(2014) Florian Göltl 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

Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics

(2014) R. Peverati et al.   PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES

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

Six-dimensional quantum dynamics study for the dissociative adsorption of HCl on Au(111) surface

(2013) Tianhui Liu 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

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

A global potential energy surface for the H2 + OH ↔ H2O + H reaction using neural networks

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

Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment

(2013) L. Sementa 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

Interpolation of multi-sheeted multi-dimensional potential-energy surfaces via a linear optimization procedure

(2013) Daniel Opalka 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

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

Origin of the Energy Barrier to Chemical Reactions ofO2on Al(111): Evidence for Charge Transfer, Not Spin Selection

(2012) Florian Libisch et al.   PHYSICAL REVIEW LETTERS

Effect of Surface Motion on the Rotational Quadrupole Alignment Parameter ofD2Reacting on Cu(111)

(2012) Francesco Nattino et al.   PHYSICAL REVIEW LETTERS

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

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

(2011) C. Xiao et al.   SCIENCE

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

Six-dimensional dynamics study of reactive and non reactive scattering of H2 from Cu(111) using a chemically accurate potential energy surface

(2010) C. Díaz et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper

(2010) G.-J. Kroes 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

Quantum Monte Carlo for atoms, molecules and solids

(2009) William A. Lester et al.   CHEMICAL PHYSICS LETTERS

Permutationally invariant potential energy surfaces in high dimensionality

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

The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights

(2009) Jingjing Zheng et al.   Journal of Chemical Theory and Computation

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

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

(2009) C. Diaz et al.   SCIENCE

First principles calculations and experimental insight into methane steam reforming over transition metal catalysts

(2008) G JONES et al.   JOURNAL OF CATALYSIS

The Extent of Non-Born-Oppenheimer Coupling in the Reaction of Cl(2P) with para-H2

(2008) X. Wang et al.   SCIENCE

Bond-Selective Control of a Heterogeneously Catalyzed Reaction

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