Permutation invariant polynomial neural network approach to fitting potential energy surfaces. III. Molecule-surface interactions.

No abstract is available for this paper.

• Publication year

  2014

• Venue

  Journal of Chemical Physics

• Publication date

  2014-07-17

• Fields of study

  Medicine, Chemistry

• Identifiers
  DOI 10.1063/1.4887363PMID 25053303
• External record

  Open on Semantic Scholar

• Source metadata

  Semantic Scholar, PubMed

• No claims are published for this paper.

• No concepts are published for this paper.

• A nine-dimensional global potential energy surface for NH4(X(2)A(1)) and kinetics studies on the H + NH3↔ H2 + NH2 reaction.

  2014cited by this paper
• Ab Initio Molecular Dynamics Calculations versus Quantum-State-Resolved Experiments on CHD3 + Pt(111): New Insights into a Prototypical Gas-Surface Reaction.

  2014cited by this paper
• Vibrationally Promoted Dissociation of Water on Ni(111)

  2014cited by this paper
• Towards bond selective chemistry from first principles: methane on metal surfaces.

  2014cited by this paper
• A nine-dimensional ab initio global potential energy surface for the H₂O⁺ + H₂ → H₃O⁺ + H reaction.

  2014cited by this paper
• Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface.

  2014cited by this paper
• Ready, Set and no Action: A Static Perspective on Potential Energy Surfaces commonly used in Gas-Surface Dynamics

  2013cited by this paper
• 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.

  2013cited by this paper
• Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems.

  2013cited by this paper
• Mode selectivity in methane dissociative chemisorption on Ni(111)

  2013cited by this paper
• The dissociative chemisorption of methane on Ni(111): the effects of molecular vibration and lattice motion.

  2013cited by this paper
• Six-dimensional potential energy surface of the dissociative chemisorption of HCl on Au(111) using neural networks

  2013cited by this paper
• The dissociative chemisorption of methane on Ni(100) and Ni(111): classical and quantum studies based on the reaction path Hamiltonian.

  2013cited by this paper
• Mode and Bond Selectivities in Methane Dissociative Chemisorption: Quasi-Classical Trajectory Studies on Twelve-Dimensional Potential Energy Surface

  2013cited by this paper
• Permutation invariant polynomial neural network approach to fitting potential energy surfaces.

  2013cited by this paper
• Vibrationally mediated bond selective dissociative chemisorption of HOD on Cu(111)

  2013cited by this paper
• Towards chemically accurate simulation of molecule-surface reactions.

  2012cited by this paper
• Non-adiabatic effects during the dissociative adsorption of O2 at Ag(111)? A first-principles divide and conquer study

  2012cited by this paper
• Enhancing dissociative chemisorption of H2O on Cu(111) via vibrational excitation

  2012cited by this paper
• Modified Shepard interpolation of gas-surface potential energy surfaces with strict plane group symmetry and translational periodicity.

  2012cited by this paper
• Mode-specificity and transition state-specific energy redistribution in the chemisorption of CH4 on Ni{100}.

  2012cited by this paper
• Modified feed-forward neural network structures and combined-function-derivative approximations incorporating exchange symmetry for potential energy surface fitting.

  2012cited by this paper
• Bond-selective energy redistribution in the chemisorption of CH3D and CD3H on Pt{1 1 0}-(1 × 2): A first-principles molecular dynamics study

  2012cited by this paper
• Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces.

  2012cited by this paper
• Mode-specific chemisorption of CH4 on Pt{110}-(1 x 2) explored by first-principles molecular dynamics

  2011cited by this paper
• Coverage effects in the adsorption of H2 on Pd(100) studied by ab initio molecular dynamics simulations.

  2011cited by this paper
• Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations.

  2011cited by this paper
• The dissociative chemisorption of methane on Ni(100): reaction path description of mode-selective chemistry.

  2011cited by this paper
• Potential energy surfaces fitted by artificial neural networks.

  2010cited by this paper
• Dynamics on Six-Dimensional Potential Energy Surfaces for H2/Cu(111): Corrugation Reducing Procedure versus Modified Shepard Interpolation Method and PW91 versus RPBE

  2010cited by this paper
• Quantum dynamics of dissociative chemisorption of CH(4) on Ni(111): Influence of the bending vibration.

  2010cited by this paper
• A model for the dissociative adsorption of N2O on Cu(1 0 0) using a continuous potential energy surface

  2010cited by this paper
• Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization.

  2010cited by this paper
• State-resolved probes of methane dissociation dynamics

  2009cited by this paper
• Permutationally invariant potential energy surfaces in high dimensionality

  2009cited by this paper
• Mapping Potential Energy Surfaces by Neural Networks : The ethanol/Au(111) interface

  2008cited by this paper
• Bond-Selective Control of a Heterogeneously Catalyzed Reaction

  2008cited by this paper
• Ab initio molecular dynamics of hydrogen dissociation on metal surfaces using neural networks and novelty sampling.

  2007cited by this paper
• Representing molecule-surface interactions with symmetry-adapted neural networks.

  2007cited by this paper
• Modified Shepard interpolation method applied to trapping mediated adsorption dynamics.

  2007cited by this paper
• Descriptions of surface chemical reactions using a neural network representation of the potential-energy surface

  2006cited by this paper
• Reaction of hydrogen with Ag(111): binding states, minimum energy paths, and kinetics.

  2006cited by this paper
• Comparative study of C-H stretch and bend vibrations in methane activation on Ni(100) and Ni(111).

  2005cited by this paper
• Effect of subsurface oxygen on the reactivity of the Ag(111) surface.

  2005cited by this paper
• State-resolved gas-surface reactivity of methane in the symmetric C-H stretch vibration on Ni(100)

  2005cited by this paper
• Representing high-dimensional potential-energy surfaces for reactions at surfaces by neural networks

  2004cited by this paper
• Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule-surface reaction: H2 + Pt(111).

  2004cited by this paper
• Preference for Vibrational over Translational Energy in a Gas-Surface Reaction

  2004cited by this paper
• Vibrational Mode-Specific Reaction of Methane on a Nickel Surface

  2003cited by this paper
• Quantum theory of dissociative chemisorption on metal surfaces.

  2002cited by this paper
• Molecular potential-energy surfaces for chemical reaction dynamics

  2002cited by this paper
• Surface reactivity of highly vibrationally excited molecules prepared by pulsed laser excitation: CH4 (2ν3) on Ni(100)

  2002cited by this paper
• Representation of the 6D potential energy surface for a diatomic molecule near a solid surface

  2000cited by this paper
• Six-dimensional quantum dynamics of dissociative chemisorption of H2 on metal surfaces

  1999cited by this paper
• Eigenstate-Resolved Studies of Gas-Surface Reactivity: CH 4 ( ν 3 ) Dissociation on Ni(100)

  1999cited by this paper
• From ultrasoft pseudopotentials to the projector augmented-wave method

  1999cited by this paper
• Representation of Intermolecular Potential Functions by Neural Networks

  1998cited by this paper
• Reactions at surfaces studied by ab initio dynamics calculations

  1998cited by this paper
• Generalized Gradient Approximation Made Simple.

  1996cited by this paper
• Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set.

  1996cited by this paper
• Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set

  1996cited by this paper
• A dynamical study of the chemisorption of molecular hydrogen on the Cu(111) surface

  1995cited by this paper
• Projector augmented-wave method.

  1994cited by this paper
• Training feedforward networks with the Marquardt algorithm

  1994cited by this paper
• Molecular Potential Energy Surfaces by Interpolation

  1994cited by this paper
• Symmetry‐invariant reaction‐path potentials

  1991cited by this paper
• The general analytic expression for S4‐symmetry‐invariant potential functions of tetra‐atomic homonuclear molecules

  1985cited by this paper
• SPECIAL POINTS FOR BRILLOUIN-ZONE INTEGRATIONS

  1976cited by this paper
• A model potential for chemisorption: H2+W(001)

  1975cited by this paper

• Model Knowledge Transfer for Ab Initio Molecular Dynamics Simulations

  2026cites this paper
• An 8-dimensional symmetry-adapted neural network potential energy surface for H2 dissociative chemisorption on hexagonal boron nitride ortho site with explicit surface atom motion.

  2026cites this paper
• New six-dimensional ab initio potential energy surfaces and rovibrational spectra for the CO2–HF complex

  2025cites this paper
• Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: II. Polyalanine in Water.

  2025cites this paper
• Neural network ensemble for computing cross sections of rotational transitions in H2O + H2O collisions.

  2025cites this paper
• Permutationally Invariant Fourier Series for Accurate and Robust Data-Driven Many-Body Potentials.

  2025cites this paper
• A new six-dimensional ab initio potential energy surface and rovibrational spectra for the CO-CO2 complex.

  2025cites this paper
• Toward Chemical Accuracy in Biomolecular Simulations through Data-Driven Many-Body Potentials: I. Polyalanine in the Gas Phase.

  2025cites this paper
• A perspective marking 20 years of using permutationally invariant polynomials for molecular potentials.

  2025cites this paper
• Targeted Transferable Machine-Learned Potential for Linear Alkanes Trained on C14H30 and Tested for C4H10 to C30H62

  2025cites this paper
• Machine learning and data-driven methods in computational surface and interface science

  2025cites this paper
• Attractive Force-Induced Isotope Effects through Ring-Polymer Molecular Dynamics Simulations for the Barrierless Reaction between HNCO and H3+ Isotopologues: H3+, H2D+, HD2+, and D3.

  2025cites this paper
• Ring Polymer Molecular Dynamics Rates for Hydrogen Recombinative Desorption on Pt(111)

  2025cites this paper
• The evolution of machine learning potentials for molecules, reactions and materials.

  2025cites this paper
• Mode-selective H2O dissociation on Pt(111) under two-dimensional confinement.

  2025cites this paper
• A New Ab Initio Potential Energy Surface and Rovibrational Spectra for the CO-N2O Complex.

  2024cites this paper
• MOLPIPx: An end-to-end differentiable package for permutationally invariant polynomials in Python and Rust.

  2024cites this paper
• Thermal Rates and High-Temperature Tunneling from Surface Reaction Dynamics and First-Principles

  2024cites this paper
• Best-of-both-worlds computational approaches to difficult-to-model dissociation reactions on metal surfaces

  2024cites this paper
• Quantum Dynamics and Quasi-Classical Trajectory Study for the Dissociative Chemisorption of NO on Cu(111)

  2024cites this paper
• Machine Learning of Reactive Potentials.

  2024cites this paper
• Semiquantum versus quantum methods for grazing-incidence fast-atom diffraction: Influence of the wave-packet size

  2024cites this paper
• Global Potential Energy Surfaces by Compressed-State Multistate Pair-Density Functional Theory for Hyperthermal Collisions in the O2 + O2 System.

  2024cites this paper
• Ring Polymer Molecular Dynamics Approach to Quantum Dissociative Chemisorption Rates.

  2023cites this paper
• A new six-dimensional ab initio potential energy surface and rovibrational spectra for the N2-CO2 complex.

  2023cites this paper
• New diabatic potential energy surfaces of KH2 system constructed using neural network method

  2023cites this paper
• Machine learning interatomic potentials for gas-surface dynamics based on iterative refinement and error control of dynamic reaction probabilities

  2023cites this paper
• New accurate diabatic potential energy surfaces for the two lowest 1A'' states of H2S and photodissociation dynamics in its first absorption band.

  2023cites this paper
• Neural network potential energy surfaces and dipole moment surfaces for SO2(H2O) and SO2(H2O)2 complexes.

  2023cites this paper
• MBX: A many-body energy and force calculator for data-driven many-body simulations.

  2023cites this paper
• Machine Learning Interatomic Potentials for Reactive Hydrogen Dynamics at Metal Surfaces Based on Iterative Refinement of Reaction Probabilities

  2023cites this paper
• Dynamics of Dissociative Chemisorption of NH3 on Fe(111) on a Twelve-Dimensional Potential Energy Surface

  2023cites this paper
• Data-driven many-body potentials from density functional theory for aqueous phase chemistry

  2023cites this paper
• Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: Efficiency, representability, and generalization

  2022cites this paper
• Formulation of temperature dependent effective Hartree potential incorporating quadratic over linear molecular DOFs-surface modes couplings and its effect on quantum dynamics of D2 (v = 0, j = 0)/D2 (v = 0, j = 2) on Cu(111) metal surface

  2022cites this paper
• Activated dissociation of H2 on the Cu(001) surface: The role of quantum tunneling

  2022cites this paper
• Data-Driven Many-Body Potential Energy Functions for Generic Molecules: Linear Alkanes as a Proof-of-Concept Application.

  2022cites this paper
• Dissociative Chemisorption Dynamics of Ammonia on Ni(111)

  2022cites this paper
• Unified Regression Model in Fitting Potential Energy Surfaces for Quantum Dynamics

  2022cites this paper
• A new potential energy surface and rovibrational spectra of the CO-CO2 complex: Dependence on the antisymmetric stretching vibration of CO2.

  2022cites this paper
• Permutation invariant polynomial neural network based diabatic ansatz for the (E + A) × (e + a) Jahn-Teller and Pseudo-Jahn-Teller systems.

  2022cites this paper
• Grazing incidence fast atom and molecule diffraction: theoretical challenges.

  2022cites this paper
• Adiabatic models for the quantum dynamics of surface scattering with lattice effects.

  2022cites this paper
• Representing globally accurate reactive potential energy surfaces with complex topography by combining Gaussian process regression and neural networks.

  2022cites this paper
• Fundamental invariant-neural network potential energy surface and dissociative chemisorption dynamics of N2 on rigid Ni(111)

  2022cites this paper
• First principle calculations including ab initio molecular dynamics studies for the activation of hydrogen fluoride on Ni(111)

  2022cites this paper
• Dynamics in Heterogeneous and Single-Site Catalysis

  2022cites this paper
• Computational approaches to dissociative chemisorption on metals: towards chemical accuracy.

  2021cites this paper
• Quantum Effects in the Dissociative Chemisorption of N2 on Fe(111): Full-Dimensional Quantum Dynamics and Quasi-Classical Trajectory Study

  2021cites this paper
• A full-dimensional ab initio potential energy and dipole moment surfaces for (NH3)2.

  2021cites this paper
• Quasi-classical trajectory study of inelastic collision energy transfer between H2CO and H2 on a full-dimensional potential energy surface

  2021cites this paper
• MB-Fit: Software infrastructure for data-driven many-body potential energy functions.

  2021cites this paper
• Efficient force field and energy emulation through partition of permutationally equivalent atoms.

  2021cites this paper
• Neural Network Representations for Studying Gas‐Surface Reaction Dynamics: Beyond the Born‐Oppenheimer Static Surface Approximation †

  2021cites this paper
• General Many-Body Framework for Data-Driven Potentials with Arbitrary Quantum Mechanical Accuracy: Water as a Case Study.

  2021cites this paper
• Enabling complete multichannel nonadiabatic dynamics: A global representation of the two-channel coupled, 1,21A and 13A states of NH3 using neural networks.

  2021cites this paper
• Physically Motivated Recursively Embedded Atom Neural Networks: Incorporating Local Completeness and Nonlocality.

  2021cites this paper
• Searching Configurations in Uncertainty Space: Active Learning of High-Dimensional Neural Network Reactive Potentials.

  2021cites this paper
• Effect of surface temperature on quantum dynamics of H2 on Cu(111) using a chemically accurate potential energy surface.

  2021cites this paper
• Machine Learning for Electronically Excited States of Molecules

  2020cites this paper
• Scattering of NO(ν = 3) from Au(111): a stochastic dissipative quantum dynamical perspective.

  2020cites this paper
• Sensitivity of semiclassical vibrational spectroscopy to potential energy surface accuracy: A test on formaldehyde

  2020cites this paper
• Revisiting the Gaussian process regression for fitting high-dimensional potential energy surface and its application to the OH + HO2→ O2 + H2O reaction.

  2020cites this paper
• Machine learning and excited-state molecular dynamics

  2020cites this paper
• Photodesorption of H2O from Anatase-TiO2(101): A Combined Quantum Chemical and Quantum Dynamical Study

  2020cites this paper
• Dynamics Studies of O2 Collision on Pt(111) Using a Global Potential Energy Surface

  2020cites this paper
• Fitting potential energy surfaces with fundamental invariant neural network. II. Generating fundamental invariants for molecular systems with up to ten atoms.

  2020cites this paper
• High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning.

  2020cites this paper
• Energetics and dynamics of CH4 and H2O dissociation on metal surfaces

  2020cites this paper
• Modeling H2O/Rutile-TiO2(110) Potential Energy Surfaces with Deep Networks

  2020cites this paper
• Neural Network Potential Energy Surfaces for Small Molecules and Reactions.

  2020cites this paper
• Designing new SRP density functionals including non-local vdW-DF2 correlation for H2 + Cu(111) and their transferability to H2 + Ag(111), Au(111) and Pt(111).

  2020cites this paper
• Low-rank sum-of-products finite-basis-representation (SOP-FBR) of potential energy surfaces.

  2020cites this paper
• Steric Effects in CO Oxidation on Pt(111) by Impinging Oxygen Atoms Lead to an Exclusive Hot Atom Mechanism

  2019cites this paper
• Curious Mechanism of the Dissociative Chemisorption of Ammonia on Ru(0001)

  2019cites this paper
• Quantum Stereodynamics of H2 Scattering from Co(0001): Influence of Reaction Channels

  2019cites this paper
• Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A' states of LiFH.

  2019cites this paper
• Neural-network potential energy surface with small database and high precision: A benchmark of the H + H2 system.

  2019cites this paper
• Specific Reaction Parameter Multigrid POTFIT (SRP-MGPF): Automatic Generation of Sum-of-Products Form Potential Energy Surfaces for Quantum Dynamical Calculations

  2019cites this paper
• A modified generalized Langevin oscillator model for activated gas-surface reactions.

  2019cites this paper
• Ring Polymer Molecular Dynamics in Gas-Surface Reactions: Inclusion of Quantum Effects Made Simple.

  2019cites this paper
• Data sampling scheme for reproducing energies along reaction coordinates in high-dimensional neural network potentials.

  2019cites this paper
• Effects of alloying on mode-selectivity in H2O dissociation on Cu/Ni bimetallic surfaces.

  2019cites this paper
• Bundling in Molecular Dynamics Simulations To Improve Generalization Performance in High-Dimensional Neural Network Potentials

  2019cites this paper
• Vibronically and spin-orbit coupled diabatic potentials for X(2P) + CH4 → HX + CH3 reactions: Neural network potentials for X = Cl.

  2019cites this paper
• Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections.

  2019cites this paper
• Dynamics in reactions on metal surfaces: A theoretical perspective.

  2019cites this paper
• Vibrational enhancement in the dynamics of ammonia dissociative chemisorption on Ru(0001).

  2018cites this paper
• Controlling Heterogeneous Catalysis of Water Dissociation Using Cu-Ni Bimetallic Alloy Surfaces: A Quantum Dynamics Study.

  2018cites this paper
• Dissociative Chemisorption of O2 on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface

  2018cites this paper
• "Divide and conquer" semiclassical molecular dynamics: A practical method for spectroscopic calculations of high dimensional molecular systems.

  2018cites this paper
• Atom-density representations for machine learning.

  2018cites this paper
• Mode-specific and bond-selective dissociative chemisorption of CHD3 and CH2D2 on Ni(111) revisited using a new potential energy surface

  2018cites this paper
• A new six-dimensional potential energy surface for NO/Au(111)

  2018cites this paper
• Recent Advances in Quantum Dynamics Studies of Gas‐Surface Reactions

  2018cites this paper
• Interpolating DFT Data for 15D Modeling of Methane Dissociation on an fcc Metal

  2018cites this paper
• Force Field for Water Based on Neural Network.

  2018cites this paper
• Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH.

  2018cites this paper
• Hot-electron effects during reactive scattering of H2 from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

  2018cites this paper
• Toward Building Protein Force Fields by Residue-Based Systematic Molecular Fragmentation and Neural Network.

  2018cites this paper