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

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

Towards chemically accurate simulation of molecule–surface reactions

(2012) Geert-Jan Kroes   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

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

(2012) Francesco Nattino et al.   PHYSICAL REVIEW LETTERS

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

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

Pathways of Methanol Steam Reforming on PdZn and Comparison with Cu

(2011) Sen Lin et al.   Journal of Physical Chemistry C

Pathways for methanol steam reforming involving adsorbed formaldehyde and hydroxyl intermediates on Cu(111): density functional theory studies

(2011) Sen Lin et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Initial steps in methanol steam reforming on PdZn and ZnO surfaces: Density functional theory studies

(2011) Gregory K. Smith et al.   SURFACE SCIENCE

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

Influence of the rotational degrees of freedom on the initial sticking probability of water on Pt{110}-(1×2): A molecular dynamics study

(2010) Tomasz Panczyk 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

First-Principles Study on the Origin of the Different Selectivities for Methanol Steam Reforming on Cu(111) and Pd(111)

(2010) Xiang-Kui Gu 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

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

(2010) Sven Nave et al.   PHYSICAL REVIEW B

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

Dynamics of water adsorption on Pt{110}-(1×2): A molecular dynamics study

(2009) Tomasz Panczyk et al.   JOURNAL OF CHEMICAL PHYSICS

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

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 theoretical study of the water gas shift reaction mechanism on Cu(111) model system

(2009) Qian-Lin Tang 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

Bond-Selective Control of a Heterogeneously Catalyzed Reaction

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