Related references
Note: Only part of the references are listed.Ab initio molecular dynamics simulations of the O2/Pt(111) interaction
Axel Gross
CATALYSIS TODAY (2016)
Adsorption at Nanostructured Surfaces from First Principles
Axel Groß
Journal of Computational and Theoretical Nanoscience (2016)
Significant Quantum Effects in Hydrogen Activation
Georgios Kyriakou et al.
ACS NANO (2014)
Modeling Heat Dissipation at the Nanoscale: An Embedding Approach for Chemical Reaction Dynamics on Metal Surfaces
Joerg Meyer et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2014)
Quantum Monte Carlo for Activated Reactions at Solid Surfaces: Time Well Spent on Stretched Bonds
Philip E. Hoggan et al.
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2014)
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
Tianhui Liu et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
The effect of the exchange-correlation functional on H2 dissociation on Ru(0001)
M. Wijzenbroek et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Ab initio molecular dynamics calculations on scattering of hyperthermal H atoms from Cu(111) and Au(111)
Geert-Jan Kroes et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Dissociation and recombination of D2 on Cu(111): Ab initio molecular dynamics calculations and improved analysis of desorption experiments
Francesco Nattino et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions
Bin Jiang et al.
JOURNAL OF CHEMICAL PHYSICS (2014)
Perspective: Fifty years of density-functional theory in chemical physics
Axel D. Becke
JOURNAL OF CHEMICAL PHYSICS (2014)
Rice-Ramsperger-Kassel-Marcus Simulation of Hydrogen Dissociation on Cu(111): Addressing Dynamical Biases, Surface Temperature, and Tunneling
Scott B. Donald et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Importance of a Nonlocal Description of Electron-Electron Interactions in Modeling the Dissociative Adsorption of H2 on Cu(100)
Florian Goeltl et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2014)
Chemical Kinetics and Mechanisms of Complex Systems: A Perspective on Recent Theoretical Advances
Stephen J. Klippenstein et al.
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY (2014)
Dissociation rates of H2 on a Ni(100) surface: the role of the physisorbed state
Wenji Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Six-dimensional quantum dynamics for dissociative chemisorption of H2 and D2 on Ag(111) on a permutation invariant potential energy surface
Bin Jiang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2014)
Combined experimental and theoretical study of fast atom diffraction on the β2(2x4) reconstructed GaAs(001) surface
M. Debiossac et al.
PHYSICAL REVIEW B (2014)
Towards Bond Selective Chemistry from First Principles: Methane on Metal Surfaces
X. J. Shen et al.
PHYSICAL REVIEW LETTERS (2014)
Electronic Friction Dominates Hydrogen Hot-Atom Relaxation on Pd(100)
M. Blanco-Rey et al.
PHYSICAL REVIEW LETTERS (2014)
Quest for a universal density functional: the accuracy of density functionals across a broad spectrum of databases in chemistry and physics
Roberto Peverati et al.
PHILOSOPHICAL TRANSACTIONS OF THE ROYAL SOCIETY A-MATHEMATICAL PHYSICAL AND ENGINEERING SCIENCES (2014)
Assessing the reliability of calculated catalytic ammonia synthesis rates
Andrew J. Medford et al.
SCIENCE (2014)
Kinetic Evidence for a Non-Langmuir-Hinshelwood Surface Reaction: H/D Exchange over Pd Nanoparticles and Pd(111)
Aditya Savara et al.
CHEMPHYSCHEM (2013)
Quantum Monte Carlo simulation of carbon monoxide reactivity when adsorbed at metal and oxide catalyst surfaces: Trial wave-functions with exponential type basis and quasi-exact three-body correlation
Philip E. Hoggan
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY (2013)
Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111)
J. M. Boereboom et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Reactive scattering of H2 from Cu(100): Comparison of dynamics calculations based on the specific reaction parameter approach to density functional theory with experiment
L. Sementa et al.
JOURNAL OF CHEMICAL PHYSICS (2013)
Barrier Heights in Quantum Monte Carlo with Linear-Scaling Generalized-Valence-Bond Wave Functions
Francesco Fracchia et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2013)
Thermal Lattice Expansion Effect on Reactive Scattering of H2 from Cu(111) at Ts=925 K
Arobendo Mondal et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
On the Role of Electronic Friction for Dissociative Adsorption and Scattering of Hydrogen Molecules at a Ru(0001) Surface
Gernot Fuechsel et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2013)
Surface Temperature Effects on Dissociative Chemisorption of H2 on Cu(100)
Ali Marashdeh et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Catalytic Activity of Single Transition-Metal Atom Doped in Cu(111) Surface for Heterogeneous Hydrogenation
Qiang Fu et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Separating Catalytic Activity at Edges and Terraces on Platinum: Hydrogen Dissociation
I. M. N. Groot et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Effect of Lattice Motion on Dissociation and Recombination Rates of H2 on Ni(100) Surface
Wenji Wang et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Electronically Nonadiabatic Processes in the Interaction of H with a Au Surface Revealed Using MIM Junctions: The Temperature Dependence
Beate Schindler et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2013)
Adiabatic Energy Loss in Hyperthermal H Atom Collisions with Cu and Au: A Basis for Testing the Importance of Nonadiabatic Energy Loss
Michele Pavanello et al.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS (2013)
Hot Electrons Do the Impossible: Plasmon-Induced Dissociation of H-2 on Au
Shaunak Mukherjee et al.
NANO LETTERS (2013)
Surface Structure of Alanine on Cu(110) Studied by Fast Atom Diffraction
J. Seifert et al.
PHYSICAL REVIEW LETTERS (2013)
Ab initio molecular dynamics study of H2 adsorption on sulfur- and chlorine-covered Pd(100)
Axel Gross
SURFACE SCIENCE (2013)
Initial Sticking Coefficient of H2 on the Pd-Cu(111) Surface Alloy at very Low Coverages
Daniel Farias et al.
ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS (2013)
Effects of vacancy and step on dissociative dynamics of H2 on Pd (111) surfaces
X. Huang et al.
CHEMICAL PHYSICS LETTERS (2012)
Quantum Monte Carlo and Related Approaches
Brian M. Austin et al.
CHEMICAL REVIEWS (2012)
Surface temperature effect on the scattering of D2(v=0, j=0)-Cu(111) system
Tapas Sahoo et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Static surface temperature effects on the dissociation of H2 and D2 on Cu(111)
M. Wijzenbroek et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Effects of classical nonlinear resonances in grazing diatom-surface collisions
Antonia Ruiz et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Enhanced selectivity towards O2 and H2 dissociation on ultrathin Cu films on Ru(0001)
M. Minniti et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Construction of high-dimensional neural network potentials using environment-dependent atom pairs
K. V. Jovan Jose et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics
A. S. Muzas et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity
Terry J. Frankcombe et al.
JOURNAL OF CHEMICAL PHYSICS (2012)
H2 Diffraction from a Strained Pseudomorphic Monolayer of Cu Deposited on Ru(0001)
C. Diaz et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2012)
Dynamics of H2 dissociation on the 1/2 ML c(2 x 2)-Ti/Al(100) surface
Jian-Cheng Chen et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
H-2 dissociation on individual Pd atoms deposited on Cu(111)
M. Ramos et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
An improved and broadly accurate local approximation to the exchange-correlation density functional: The MN12-L functional for electronic structure calculations in chemistry and physics
Roberto Peverati et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Towards chemically accurate simulation of molecule-surface reactions
Geert-Jan Kroes
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces
Phillip S. Thomas et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2012)
High-dimensional neural network potentials for metal surfaces: A prototype study for copper
Nongnuch Artrith et al.
PHYSICAL REVIEW B (2012)
Effect of Surface Motion on the Rotational Quadrupole Alignment Parameter of D2 Reacting on Cu(111)
Francesco Nattino et al.
PHYSICAL REVIEW LETTERS (2012)
Isolated Metal Atom Geometries as a Strategy for Selective Heterogeneous Hydrogenations
Georgios Kyriakou et al.
SCIENCE (2012)
The Energy Dependence of the Ratio of Step and Terrace Reactivity for H-2 Dissociation on Stepped Platinum
Irene M. N. Groot et al.
ANGEWANDTE CHEMIE-INTERNATIONAL EDITION (2011)
The dynamic effects on dissociation probability of H2-Pt(111) system by embedded atom method
Takashi Tokumasu et al.
JOURNAL OF APPLIED PHYSICS (2011)
Molecular dynamics study of the effects of translational energy and incident angle on dissociation probability of hydrogen/deuterium molecules on Pt(111)
Tetsuya Koido et al.
JOURNAL OF APPLIED PHYSICS (2011)
The dissociative adsorption of hydrogen on Pt(111): Actuation and acceleration by atomic defects
Bene Poelsema et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Six-dimensional quasiclassical and quantum dynamics of H2 dissociation on the c(2 x 2)-Ti/Al(100) surface
Jian-Cheng Chen et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Electronic excitations induced by hydrogen surface chemical reactions on gold
Beate Schindler et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Coverage effects in the adsorption of H2 on Pd(100) studied by ab initio molecular dynamics simulations
Axel Gross
JOURNAL OF CHEMICAL PHYSICS (2011)
Quantum mechanical embedding theory based on a unique embedding potential
Chen Huang et al.
JOURNAL OF CHEMICAL PHYSICS (2011)
Atom-centered symmetry functions for constructing high-dimensional neural network potentials
Joerg Behler
JOURNAL OF CHEMICAL PHYSICS (2011)
Effect of Surface Modes on the Six-Dimensional Molecule-Surface Scattering Dynamics of H2-Cu(100) and D2-Cu(111) Systems
Tapas Sahoo et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
In-Plane and Out-of-Plane Diffraction of H2 from Ru(001)
Pablo Nieto et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2011)
Reactivity of Transition Metals (Pd, Pt, Cu, Ag, Au) toward Molecular Hydrogen Dissociation: Extended Surfaces versus Particles Supported on TiC(001) or Small Is Not Always Better and Large Is Not Always Bad
Tatiana Gomez et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2011)
The effect of phonon modes on the D2(υ=0, j=0)-Cu(111) scattering processes
Tapas Sahoo et al.
PHYSICA SCRIPTA (2011)
The effect of phonon modes on the H-2(v, j)/D-2(v, j)-Cu(1nn) scattering processes
Tapas Sahoo et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Dynamics of scattering and dissociative adsorption on a surface alloy: H-2/W(100)-c(2 X 2)Cu
M. N. Batista et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Diffractive and reactive scattering of H-2 from Ru(0001): experimental and theoretical study
P. Nieto et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Universal transition state scaling relations for (de)hydrogenation over transition metals
S. Wang et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Hydrogen dissociation on Cu(111): the influence of lattice motion. Part I
Matteo Bonfanti et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Dissipative dynamics within the electronic friction approach: the femtosecond laser desorption of H-2/D-2 from Ru(0001)
Gernot Fuechsel et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2011)
Molecular dynamics simulation of a complex surface reaction: The effect of coverage on H2 dissociation on Pd(111)
Y. Xiao et al.
PHYSICAL REVIEW B (2011)
Construction of an optimal GGA functional for molecules and solids
Philipp Haas et al.
PHYSICAL REVIEW B (2011)
Improved lattice constants, surface energies, and CO desorption energies from a semilocal density functional
Jianwei Sun et al.
PHYSICAL REVIEW B (2011)
Evaluation of a density functional with account of van der Waals forces using experimental data of H2 physisorption on Cu(111)
Kyuho Lee et al.
PHYSICAL REVIEW B (2011)
Impact of surface chemistry
Gabor A. Somorjai et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Simulation of surface processes
Hannes Jonsson
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Density functional theory in surface chemistry and catalysis
Jens K. Norskov et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2011)
Diffraction of molecular hydrogen from metal surfaces
Daniel Farias et al.
PROGRESS IN SURFACE SCIENCE (2011)
Fast atom diffraction during grazing scattering from surfaces
H. Winter et al.
PROGRESS IN SURFACE SCIENCE (2011)
Selective poisoning of active sites for D-2 dissociation on platinum
Christine Hahn et al.
CATALYSIS TODAY (2010)
Ab Initio Molecular Dynamics Simulations of the Adsorption of H2 on Palladium Surfaces
Axel Gross
CHEMPHYSCHEM (2010)
A theoretical study of H2 dissociation on (√3x√3)R30°CO/Ru(0001)
I. M. N. Groot et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Reactive force fields for surface chemical reactions: A case study with hydrogen dissociation on Pd surfaces
Y. Xiao et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
High-resolution elastic and rotationally inelastic diffraction of D2 from NiAl (110)
Daniel Barredo et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
A transition state view on reactive scattering: Initial state-selected reaction probabilities for the H+CH4→H2+CH3 reaction studied in full dimensionality
Gerd Schiffel et al.
JOURNAL OF CHEMICAL PHYSICS (2010)
Dynamics on Six-Dimensional Potential Energy Surfaces for H2/Cu(111): Corrugation Reducing Procedure versus Modified Shepard Interpolation Method and PW91 versus RPBE
C. Diaz et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2010)
The sticking of H-2(nu=1, J=1) on Cu(100) measured using laser-induced thermal desorption
Jonghyuk Kim et al.
MOLECULAR PHYSICS (2010)
Accurate surface and adsorption energies from many-body perturbation theory
L. Schimka et al.
NATURE MATERIALS (2010)
Dynamics of dissociative adsorption of hydrogen on a CO-precovered Ru(0001) surface: a comparison of theoretical and experimental results
Irene M. N. Groot et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Experimental and theoretical study of rotationally inelastic diffraction of D2 from NiAl(110)
Guillaume Laurent et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Six-dimensional dynamics study of reactive and non reactive scattering of H-2 from Cu(111) using a chemically accurate potential energy surface
C. Diaz et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2010)
Reactive scattering of H2 from metal surfaces under fast-grazing-incidence conditions
C. Diaz et al.
PHYSICAL REVIEW A (2010)
Rumpling of LiF(001) surface from fast atom diffraction
A. Schueller et al.
PHYSICAL REVIEW A (2010)
Molecular dynamics study of H2 dissociation on H-covered Pd(100)
A. Lozano et al.
PHYSICAL REVIEW B (2010)
Diffraction of fast atoms during grazing scattering from the surface of an ultrathin silica film on Mo(112)
J. Seifert et al.
PHYSICAL REVIEW B (2010)
Interaction potentials for fast atoms in front of Al surfaces probed by rainbow scattering
P. Tiwald et al.
PHYSICAL REVIEW B (2010)
Higher-accuracy van der Waals density functional
Kyuho Lee et al.
PHYSICAL REVIEW B (2010)
Nonmonotonic dissociative adsorption of vibrationally excited H2 on metal surfaces
G. Laurent et al.
PHYSICAL REVIEW B (2010)
Dissociation of Physisorbed H2 through Low-Energy Electron Scattering Resonances
S. Andersson et al.
PHYSICAL REVIEW LETTERS (2010)
Apparent failure of the Born-Oppenheimer static surface model for vibrational excitation of molecular hydrogen on copper
Geert-Jan Kroes et al.
PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA (2010)
Grazing incidence scattering of vibrationally excited H2 molecules from metal surfaces
D. Stradi et al.
SURFACE SCIENCE (2010)
A Molecular Dynamics Study for the Dissociation Phenomena of Gas Molecule on Metal Surface
Takashi Tokumasu et al.
E-JOURNAL OF SURFACE SCIENCE AND NANOTECHNOLOGY (2010)
The DBH24/08 Database and Its Use to Assess Electronic Structure Model Chemistries for Chemical Reaction Barrier Heights
Jingjing Zheng et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2009)
A Theoretical Study of H2 Reacting on Ti/Al(100) Surfaces
Jian-Cheng Chen et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Atomic-Scale Imaging and Electronic Structure Determination of Catalytic Sites on Pd/Cu Near Surface Alloys
Heather L. Tierney et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Femtosecond-Laser Desorption of H2 (D2) from Ru(0001): Quantum and Classical Approaches
Tijo Vazhappilly et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2009)
Adsorption dynamics of H-2 on Pd(100) from first principles
A. Lozano et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Theoretical study of hydrogen dissociative adsorption on strained pseudomorphic monolayers of Cu and Pd deposited onto a Ru(0001) substrate
G. Laurent et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2009)
Methane Dissociation on Ni(111): A New Understanding of the Lattice Effect
Ashwani Kumar Tiwari et al.
PHYSICAL REVIEW LETTERS (2009)
Electron-Induced Desorption of Physisorbed H2 via Resonance Vibrational Excitation
S. Andersson et al.
PHYSICAL REVIEW LETTERS (2009)
Molecular Effects in H2 Scattering from Metal Surfaces at Grazing Incidence
C. Diaz et al.
PHYSICAL REVIEW LETTERS (2009)
Fast Atom Diffraction from Superstructures on a Fe(110) Surface
A. Schueller et al.
PHYSICAL REVIEW LETTERS (2009)
Ab Initio Molecular Dynamics Study of Hot Atom Dynamics after Dissociative Adsorption of H2 on Pd(100)
Axel Gross
PHYSICAL REVIEW LETTERS (2009)
Hydrogen Dissociation and Spillover on Individual Isolated Palladium Atoms
Heather L. Tierney et al.
PHYSICAL REVIEW LETTERS (2009)
Workhorse Semilocal Density Functional for Condensed Matter Physics and Quantum Chemistry
John P. Perdew et al.
PHYSICAL REVIEW LETTERS (2009)
Comment on Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces
A. C. Luntz et al.
PHYSICAL REVIEW LETTERS (2009)
Comment on Role of Electron-Hole Pair Excitations in the Dissociative Adsorption of Diatomic Molecules on Metal Surfaces'' Juaristi et al. Reply
J. I. Juaristi et al.
PHYSICAL REVIEW LETTERS (2009)
Capturing the Complexities of Molecule-Surface Interactions
Eckart Hasselbrink
SCIENCE (2009)
Chemically Accurate Simulation of a Prototypical Surface Reaction: H2 Dissociation on Cu(111)
C. Diaz et al.
SCIENCE (2009)
The dynamics of dissociative adsorption on metal surfaces: First principles theory - Experiment confrontations
A. C. Luntz
SURFACE SCIENCE (2009)
Comparative dynamical study of the HD and H2 isotopomers interacting with Pd(111) and Cu(110) surfaces
C. A. Ramirez et al.
SURFACE SCIENCE (2009)
Fast atom diffraction at metal surface
M. Busch et al.
SURFACE SCIENCE (2009)
Non-adiabaticity in surface chemical reactions
Eckart Hasselbrink
SURFACE SCIENCE (2009)
CO Blocking of D2 Dissociative Adsorption on Ru(0001)
Hirokazu Ueta et al.
CHEMPHYSCHEM (2008)
First principles calculations and experimental insight into methane steam reforming over transition metal catalysts
Glenn Jones et al.
JOURNAL OF CATALYSIS (2008)
Six-dimensional quantum dynamics of H2 dissociative adsorption on the Pt(211) stepped surface
R. A. Olsen et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Molecular dynamics of hydrogen dissociation on an oxygen covered Pt(111) surface
Jeffery Ludwig et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Dynamics of hydrogen dissociation on stepped platinum
I. M. N. Groot et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
The role of exchange-correlation functionals in the potential energy surface and dynamics of N2 dissociation on W surfaces
G. A. Bocan et al.
JOURNAL OF CHEMICAL PHYSICS (2008)
Exploring the Limit of Accuracy of the Global Hybrid Meta Density Functional for Main-Group Thermochemistry, Kinetics, and Noncovalent Interactions
Yan Zhao et al.
JOURNAL OF CHEMICAL THEORY AND COMPUTATION (2008)
H2 chemisorption on W(100) and W(110) surfaces
H. Fabio Busnengo et al.
JOURNAL OF PHYSICAL CHEMISTRY C (2008)
The shortcomings of semi-local and hybrid functionals: what we can learn from surface science studies
A. Stroppa et al.
NEW JOURNAL OF PHYSICS (2008)
Hydrogen dissociation on Mg(0001) studied via quantum Monte Carlo calculations
M. Pozzo et al.
PHYSICAL REVIEW B (2008)
H2 reactivity on strained pseudomorphic monolayers of Cu and Pd on Ru(0001)
G. Laurent et al.
PHYSICAL REVIEW B (2008)
Grazing Incidence Diffraction of keV Helium Atoms on a Ag(110) Surface
N. Bundaleski et al.
PHYSICAL REVIEW LETTERS (2008)
Role of electron-hole pair excitations in the dissociative adsorption of diatomic molecules on metal surfaces
J. I. Juaristi et al.
PHYSICAL REVIEW LETTERS (2008)
Frontiers in surface scattering simulations
Geert-Jan Kroes
SCIENCE (2008)
Supersonic molecular beam studies of dissociative adsorption of H2 on Ru(0001)
I. M. N. Groot et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
CO adsorption on metal surfaces: A hybrid functional study with plane-wave basis set
Alessandro Stroppa et al.
PHYSICAL REVIEW B (2007)
Dissociative chemisorption of H2 on the Cu(110) surface:: A quantum and quasiclassical dynamical study
G. J. Kroes et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling
Jeffery Ludwig et al.
JOURNAL OF CHEMICAL PHYSICS (2007)
Microcanonical transition state theory for activated gas-surface reaction dynamics:: Application to H2/Cu(111) with rotation as a spectator
Heather L. Abbott et al.
JOURNAL OF PHYSICAL CHEMISTRY A (2007)
Selective adsorption resonances: Quantum and stochastic approaches
A. S. Sanz et al.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2007)
Vibrationally enhanced associative photodesorption of molecular hydrogen from Ru(0001)
Tijo Vazhappilly et al.
CHEMICAL PHYSICS (2007)
Using n-mode potentials for reactive scattering:: Application to the 6D H2+Pt(111) problem
G. J. Kroes et al.
CHEMICAL PHYSICS LETTERS (2007)
Hydrogen dissociation dynamics on precovered Pd surfaces: Langmuir is still right
Axel Gross et al.
PHYSICAL REVIEW LETTERS (2007)
Functional form of the generalized gradient approximation for exchange:: The PBEα functional
Georg K. H. Madsen
PHYSICAL REVIEW B (2007)
Methane dissociation on Ni(111): The role of lattice reconstruction
Sven Nave et al.
PHYSICAL REVIEW LETTERS (2007)
Generalized neural-network representation of high-dimensional potential-energy surfaces
Joerg Behler et al.
PHYSICAL REVIEW LETTERS (2007)
Quantum scattering of fast atoms and molecules on surfaces
P. Rousseau et al.
PHYSICAL REVIEW LETTERS (2007)
Diffraction of fast atomic projectiles during grazing scattering from a LiF(001) surface
A. Schueller et al.
PHYSICAL REVIEW LETTERS (2007)
Modified Shepard interpolation method applied to trapping mediated adsorption dynamics
P. N. Abufager et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Modified Shepard interpolation method applied to trapping mediated adsorption dynamics (vol 9, pg 2258, 2007)
P. N. Abufager et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2007)
Dissociative adsorption of molecular hydrogen on silicon surfaces
M. Duerr et al.
SURFACE SCIENCE REPORTS (2006)
Predicting catalysis:: Understanding ammonia synthesis from first-principles calculations
A. Hellman et al.
JOURNAL OF PHYSICAL CHEMISTRY B (2006)
Experimental evidence of dynamic trapping in the scattering of H2 from Pd(110)
D. Barredo et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Seven-dimensional microcanonical treatment of hydrogen dissociation dynamics on Cu(III): Clarifying the essential role of surface phonons
H. L. Abbott et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Femtosecond laser induced associative desorption of H2 from Ru(0001):: Comparison of first principles theory with experiment
AC Luntz et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Dynamical pruning of static localized basis sets in time-dependent quantum dynamics
DA McCormack
JOURNAL OF CHEMICAL PHYSICS (2006)
Quantum dynamical study of the H2 and D2 dissociative adsorption and diffraction from the NiAl (110) alloy surface
P. Riviere et al.
PHYSICAL REVIEW B (2006)
Efficient stimulated Raman pumping for quantum state resolved surface reactivity measurements
P Maroni et al.
REVIEW OF SCIENTIFIC INSTRUMENTS (2006)
Screened hybrid density functionals applied to solids -: art. no. 154709
J Paier et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Reactive and nonreactive scattering of H2 from a metal surface is electronically adiabatic
P Nieto et al.
SCIENCE (2006)
Theoretical study of hydrogen dissociative adsorption on the Cu(110) surface
A Salin
JOURNAL OF CHEMICAL PHYSICS (2006)
Theoretical evidence for nonadiabatic vibrational deexcitation in H2(D2) state-to-state scattering from Cu(100)
AC Luntz et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface
S Lorenz et al.
PHYSICAL REVIEW B (2006)
The role of molecular rotation in activated dissociative adsorption on metal surfaces
P Rivière et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces:: H2+Pt(111) -: art. no. 074706
C Crespos et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Six-dimensional potential energy surface for H2 at Ru(0001)
M Luppi et al.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS (2006)
Unusual adsorption site of hydrogen on the unreconstructed Ir(100) surface
D Lerch et al.
PHYSICAL REVIEW B (2006)
Combined valence bond-molecular mechanics potential-energy surface and direct dynamics study of rate constants and kinetic isotope effects for the H+C2H6 reaction -: art. no. 044315
A Chakraborty et al.
JOURNAL OF CHEMICAL PHYSICS (2006)
Rotational effects in the dissociative adsorption of H2 on the Pt(211) stepped surface -: art. no. 164702
M Luppi et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Off-normal incidence dissociative sticking of H2 on Cu(100) studied using six-dimensional quantum calculations -: art. no. 124706
R van Harrevelt et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Surface temperature effects in dynamic trapping mediated adsorption of light molecules on metal surfaces:: H2 on Pd(111) and Pd(110) -: art. no. 125411
HF Busnengo et al.
PHYSICAL REVIEW B (2005)
How adiabatic is activated adsorption/associative desorption?
AC Luntz et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Adsorption and scattering of H2 and D2 by NiAl(110) -: art. no. 074705
P Rivière et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
State-to-state scattering of D2 from Cu(100) and Pd(111) -: art. no. 064712
LC Shackman et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
The nature of the catalytic sites for H2 dissociation
M Salmeron
TOPICS IN CATALYSIS (2005)
Quantum and classical dynamics of H2 scattering from Pd(111) at off-normal incidence -: art. no. 035401
C Díaz et al.
PHYSICAL REVIEW B (2005)
Relaxation of hot atoms following H2 dissociation on a Pd(111) surface -: art. no. 214705
N Pineau et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Six-dimensional quantum dynamics of (v=0,j=0)D2 and of (v=1,j=0)H2 scattering from Cu(111) -: art. no. 214709
S Nave et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Six-dimensional dynamics of dissociative chemisorption of H2 on metal surfaces
GJ Kroes et al.
JOURNAL OF THEORETICAL & COMPUTATIONAL CHEMISTRY (2005)
Quantum dynamics of the dissociation of H2 on Rh(111)
A Dianat et al.
EUROPEAN PHYSICAL JOURNAL B (2005)
Mechanisms of H2 dissociative adsorption on the Pt(211) stepped surface -: art. no. 194708
DA McCormack et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
A classical dynamics method for H2 diffraction from metal surfaces -: art. no. 154706
C Díaz et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Rotationally inelastic scattering of HD from Cu(100) and Pd(111)
LC Shackman et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
Conversion of large-amplitude vibration to electron excitation at a metal surface
JD White et al.
NATURE (2005)
Dissociative chemisorption of an H2 (v,j) molecule on rigid Ni (100) surface:: Dependence on surface topologies and initial rovibrational states of the molecules
M Evecen et al.
CHINESE PHYSICS LETTERS (2005)
Ammonia synthesis from first-principles calculations
K Honkala et al.
SCIENCE (2005)
Six-dimensional quantum dynamics of dissociative chemisorption of H2 on Ru(0001) -: art. no. 044701
JK Vincent et al.
JOURNAL OF CHEMICAL PHYSICS (2005)
First principles studies for the interaction of hydrogen with a Li(100) surface
NB Arboleda et al.
JOURNAL OF THE PHYSICAL SOCIETY OF JAPAN (2005)
Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction:: H2+Pt(111)
C Crespos et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Efficient localized basis set for quantum Monte Carlo calculations on condensed matter -: art. no. 161101
D Alfè et al.
PHYSICAL REVIEW B (2004)
Performance and application of a symmetry adapted pseudo spectral method for scattering of a diatomic molecule from a square surface:: H2+CUO(100)
MF Somers et al.
CHEMICAL PHYSICS (2004)
Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks
S Lorenz et al.
CHEMICAL PHYSICS LETTERS (2004)
Multiconfigurational time-dependent Hartree calculations for dissociative adsorption of H2 on Cu(100)
R van Harrevelt et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Molecule-surface interaction:: dissociative chemisorption of a D2 (v=0, j=0) molecule on rigid low index Ni surfaces
M Böyükata et al.
SURFACE SCIENCE (2004)
First-principles theory for the H+CH4→H2+CH3 reaction
T Wu et al.
SCIENCE (2004)
Dissociative chemisorption of H2 on Pt(111):: isotope effect and effects of the rotational distribution and energy dispersion
JK Vincent et al.
SURFACE SCIENCE (2004)
In-plane and out-of-plane diffraction of H2 from metal surfaces -: art. no. 246104
D Farías et al.
PHYSICAL REVIEW LETTERS (2004)
Reactive scattering of H2 from Cu(100):: Six-dimensional quantum dynamics results for reaction and scattering obtained with a new, accurately fitted potential-energy surface
MF Somers et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Trapping, molecular adsorption, and precursors for nonactivated chemisorption
HF Busnengo et al.
PHYSICAL REVIEW LETTERS (2004)
Density functional theory study of H and H2 interacting with NiAl(110)
P Rivière et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Adsorption and diffusion on a stepped surface: Atomic hydrogen on Pt(211)
RA Olsen et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Van der Waals density functional for general geometries -: art. no. 246401
M Dion et al.
PHYSICAL REVIEW LETTERS (2004)
Theoretical and experimental study of the scattering of H-2 from Pd(111)
C. Diaz et al.
PHYSICA SCRIPTA (2004)
How molecular trapping enhances the reactivity of rough surfaces
RA Olsen et al.
SURFACE SCIENCE (2004)
Theoretical analysis of the relation between H-2 dissociation and reflection on Pd surfaces
C Diaz et al.
JOURNAL OF CHEMICAL PHYSICS (2004)
Pronounced out-of-plane diffraction of H2 molecules from a Pd(111) surface
D Farias et al.
CHEMICAL PHYSICS LETTERS (2004)
When Langmuir is too simple:: H2 dissociation on Pd(111) at high coverage -: art. no. 146103
N Lopez et al.
PHYSICAL REVIEW LETTERS (2004)
Multi-dimensional potential energy surface determination by modified Shepard interpolation for a molecule-surface reaction:: H2+Pt(111)
C Crespos et al.
CHEMICAL PHYSICS LETTERS (2003)
Hybrid functionals based on a screened Coulomb potential
J Heyd et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Dissociative hydrogen adsorption on palladium requires aggregates of three or more vacancies
T Mitsui et al.
NATURE (2003)
Diffractive and reactive scattering of (v=0, j=0) HD from Pt(111):: Six-dimensional quantum dynamics compared with experiment
SM Kingma et al.
JOURNAL OF CHEMICAL PHYSICS (2003)
Reactive and diffractive scattering of H2 from Pt(111) studied using a six-dimensional wave packet method
E Pijper et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
The blocking of the step-mediated indirect channel to hydrogen dissociation by oxygen on Pt(533)
AT Gee et al.
SURFACE SCIENCE (2002)
Classical dynamics of dissociative adsorption for a nonactivated system: The role of zero point energy
HF Busnengo et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H-2+Pt(111) and H-2+Cu(100)
RA Olsen et al.
JOURNAL OF CHEMICAL PHYSICS (2002)
Quantum theory of dissociative chemisorption on metal surfaces
GJ Kroes et al.
ACCOUNTS OF CHEMICAL RESEARCH (2002)
Chemically induced electronic excitations at metal surfaces
B Gergen et al.
SCIENCE (2001)
Cu(001) to HD energy transfer and translational to rotational energy conversion on surface scattering
LV Goncharova et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
There is a true precursor for hydrogen adsorption after all:: the system H2/Pd(111)+subsurface V
M Beutl et al.
CHEMICAL PHYSICS LETTERS (2001)
State-to-state scattering in a reactive system:: H2(v=1,J=1) from Cu(100)
E Watts et al.
JOURNAL OF CHEMICAL PHYSICS (2001)
Quantum Monte Carlo simulations of solids
WMC Foulkes et al.
REVIEWS OF MODERN PHYSICS (2001)
Vibrational promotion of electron transfer
YH Huang et al.
SCIENCE (2000)
Dissociation and sticking of H2 On the Ni(111), (100), and (110) substrate
G Kresse
PHYSICAL REVIEW B (2000)
Cold Target Recoil Ion Momentum Spectroscopy:: a 'momentum microscope' to view atomic collision dynamics
R Dörner et al.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2000)
Representation of the 6D potential energy surface for a diatomic molecule near a solid surface
HF Busnengo et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
The role of steps in the dynamics of hydrogen dissociation on Pt(533)
AT Gee et al.
JOURNAL OF CHEMICAL PHYSICS (2000)
The multiconfiguration time-dependent Hartree (MCTDH) method: a highly efficient algorithm for propagating wavepackets
MH Beck et al.
PHYSICS REPORTS-REVIEW SECTION OF PHYSICS LETTERS (2000)
Share Paper
