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

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

(2016) Bin Jiang et al.   CHEMICAL SOCIETY REVIEWS

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

(2015) Eric Dombrowski et al.   CATALYSIS TODAY

Influence of the van der Waals interaction in the dissociation dynamics of N2 on W(110) from first principles

(2015) L. Martin-Gondre 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

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

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

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

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

The effect of the exchange-correlation functional on H2 dissociation on Ru(0001)

(2014) M. Wijzenbroek et al.   JOURNAL OF CHEMICAL PHYSICS

Dissociation and recombination of D2 on Cu(111): Ab initio molecular dynamics calculations and improved analysis of desorption experiments

(2014) Francesco Nattino 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

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

The Negligible Role of C–H Stretch Excitation in the Physisorption of CH4 on Pt(111)

(2014) Li Chen 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

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

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

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

Methane dissociative chemisorption and detailed balance on Pt(111): Dynamical constraints and the modest influence of tunneling

(2013) S. B. Donald 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

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

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

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

Quantum state-resolved gas/surface reaction dynamics probed by reflection absorption infrared spectroscopy

(2013) Li Chen et al.   REVIEW OF SCIENTIFIC INSTRUMENTS

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

The sticking probability of D2O-water on ice: Isotope effects and the influence of vibrational excitation

(2012) P. Morten Hundt et al.   JOURNAL OF CHEMICAL 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

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

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

Van der Waals density functionals applied to solids

(2011) Jiří Klimeš 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

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

Methane Activation by Platinum: Critical Role of Edge and Corner Sites of Metal Nanoparticles

(2010) Francesc Viñes et al.   CHEMISTRY-A EUROPEAN JOURNAL

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

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

Higher-accuracy van der Waals density functional

(2010) Kyuho Lee et al.   PHYSICAL REVIEW B

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

(2010) B. L. Yoder et al.   SCIENCE

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

(2009) Sven Nave et al.   JOURNAL OF CHEMICAL PHYSICS

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

Chemical accuracy for the van der Waals density functional

(2009) Jiří Klimeš et al.   JOURNAL OF PHYSICS-CONDENSED MATTER

CH Stretching Excitation Steers the F Atom to the CD Bond in the F + CHD3Reaction

(2009) Gábor Czakó et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Linear-scaling self-consistent implementation of the van der Waals density functional

(2009) Andris Gulans et al.   PHYSICAL REVIEW B

Efficient Implementation of a van der Waals Density Functional: Application to Double-Wall Carbon Nanotubes

(2009) Guillermo Román-Pérez 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

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

(2008) G JONES et al.   JOURNAL OF CATALYSIS

Bond-Selective Control of a Heterogeneously Catalyzed Reaction

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