Neural network-based approaches for building high dimensional and quantum dynamics-friendly potential energy surfaces

Calculating vibrational spectra with sum of product basis functions without storing full-dimensional vectors or matrices

(2014) Arnaud Leclerc et al.   JOURNAL OF CHEMICAL PHYSICS

A nine-dimensional ab initio global potential energy surface for the H2O+ + H2 → H3O+ + H reaction

(2014) Anyang Li et al.   JOURNAL OF CHEMICAL PHYSICS

Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

(2014) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Communication: Separable potential energy surfaces from multiplicative artificial neural networks

(2014) Werner Koch et al.   JOURNAL OF CHEMICAL PHYSICS

The multigrid POTFIT (MGPF) method: Grid representations of potentials for quantum dynamics of large systems

(2013) Daniel Peláez 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

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

(2013) Jun Chen 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

Global Analytical Potential Energy Surface for the Electronic Ground State of NH3 from High Level ab Initio Calculations

(2013) Roberto Marquardt et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A Density-Functional Theory-Based Neural Network Potential for Water Clusters Including van der Waals Corrections

(2013) Tobias Morawietz et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Fast Crystallization of the Phase Change Compound GeTe by Large-Scale Molecular Dynamics Simulations

(2013) Gabriele C. Sosso et al.   Journal of Physical Chemistry Letters

A Full-Dimensional Neural Network Potential-Energy Surface for Water Clusters up to the Hexamer

(2013) Tobias Morawietz et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS

Accurate quantum dynamics calculations using symmetrized Gaussians on a doubly dense Von Neumann lattice

(2012) Thomas Halverson et al.   JOURNAL OF CHEMICAL PHYSICS

An adaptive potential energy surface generation method using curvilinear valence coordinates

(2012) F. Richter et al.   JOURNAL OF CHEMICAL PHYSICS

Solving the vibrational Schrödinger equation using bases pruned to include strongly coupled functions and compatible quadratures

(2012) Gustavo Avila et al.   JOURNAL OF CHEMICAL PHYSICS

First-principles calculations of rovibrational energies, dipole transition intensities and partition function for ethylene using MULTIMODE

(2012) Stuart Carter et al.   JOURNAL OF CHEMICAL PHYSICS

Construction of high-dimensional neural network potentials using environment-dependent atom pairs

(2012) K. V. Jovan Jose et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Potential Energy and Dipole Moment Surfaces for CS2: Determination of Molecular Vibrational Energies

(2012) Ekadashi Pradhan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Modified Feed-Forward Neural Network Structures and Combined-Function-Derivative Approximations Incorporating Exchange Symmetry for Potential Energy Surface Fitting

(2012) Hieu T. T. Nguyen et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Neural network potentials for metals and oxides - First applications to copper clusters at zinc oxide

(2012) Nongnuch Artrith et al.   PHYSICA STATUS SOLIDI B-BASIC SOLID STATE PHYSICS

The potential energy surface of isomerising disilyne

(2012) Mark M. Law et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Chebyshev high-dimensional model representation (Chebyshev-HDMR) potentials: application to reactive scattering of H2 from Pt(111) and Cu(111) surfaces

(2012) Phillip S. Thomas et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Thermal transport in phase-change materials from atomistic simulations

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Neural network interatomic potential for the phase change material GeTe

(2012) Gabriele C. Sosso et al.   PHYSICAL REVIEW B

Nonlinear dimensionality reduction in molecular simulation: The diffusion map approach

(2011) Andrew L. Ferguson et al.   CHEMICAL PHYSICS LETTERS

Ab initio potential energy surface and quantum dynamics for the H + CH4 → H2 + CH3 reaction

(2011) Yong Zhou et al.   JOURNAL OF CHEMICAL PHYSICS

Atom-centered symmetry functions for constructing high-dimensional neural network potentials

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

High-dimensional ab initio potential energy surfaces for reaction dynamics calculations

(2011) Joel M. Bowman et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Neural network potential-energy surfaces in chemistry: a tool for large-scale simulations

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

High-dimensional neural-network potentials for multicomponent systems: Applications to zinc oxide

(2011) Nongnuch Artrith et al.   PHYSICAL REVIEW B

Studying molecular quantum dynamics with the multiconfiguration time-dependent Hartree method

(2011) Hans-Dieter Meyer   Wiley Interdisciplinary Reviews-Computational Molecular 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

Input vector optimization of feed-forward neural networks for fitting ab initio potential-energy databases

(2010) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Nitrous oxide dimer: A new potential energy surface and rovibrational spectrum of the nonpolar isomer

(2010) Richard Dawes et al.   JOURNAL OF CHEMICAL PHYSICS

An efficient algorithm to accelerate the discovery of complex material formulations

(2010) George Brell et al.   JOURNAL OF CHEMICAL PHYSICS

Ab-Initio-Based Global Double Many-Body Expansion Potential Energy Surface for the Electronic Ground State of the Ammonia Molecule

(2010) Y. Q. Li et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Potential Energy Surfaces Fitted by Artificial Neural Networks

(2010) Chris M. Handley et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Depression of reactivity by the collision energy in the single barrier H + CD4 -> HD + CD3 reaction

(2010) W. Zhang et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

An improved neural network method for solving the Schrödinger equation

(2009) Sergei Manzhos et al.   CANADIAN JOURNAL OF CHEMISTRY

Fitting sparse multidimensional data with low-dimensional terms

(2009) Sergei Manzhos et al.   COMPUTER PHYSICS COMMUNICATIONS

Permutationally invariant potential energy surfaces in high dimensionality

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

Full-dimensional ab initio potential energy surface and vibrational configuration interaction calculations for vinyl

(2009) Amit R. Sharma et al.   JOURNAL OF CHEMICAL PHYSICS

Full dimensional (15-dimensional) quantum-dynamical simulation of the protonated water-dimer III: Mixed Jacobi-valence parametrization and benchmark results for the zero point energy, vibrationally excited states, and infrared spectrum

(2009) Oriol Vendrell et al.   JOURNAL OF CHEMICAL PHYSICS

Development of generalized potential-energy surfaces using many-body expansions, neural networks, and moiety energy approximations

(2009) M. Malshe et al.   JOURNAL OF CHEMICAL PHYSICS

Accurate ab initio potential energy surface, dynamics, and thermochemistry of the F+CH4→HF+CH3 reaction

(2009) Gábor Czakó et al.   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Wavenumber Accurate Spectroscopy:1CH2and HCN Vibrational Levels on Automatically Generated IMLS Potential Energy Surfaces†

(2009) Richard Dawes et al.   JOURNAL OF PHYSICAL CHEMISTRY A

A model for the dissociative adsorption of N2O on Cu(100) using a continuous potential energy surface

(2009) Sergei Manzhos et al.   SURFACE SCIENCE

Using neural networks, optimized coordinates, and high-dimensional model representations to obtain a vinyl bromide potential surface

(2008) Sergei Manzhos et al.   JOURNAL OF CHEMICAL PHYSICS

Algorithmic dimensionality reduction for molecular structure analysis

(2008) W. Michael Brown et al.   JOURNAL OF CHEMICAL PHYSICS

Multilogistic regression by means of evolutionary product-unit neural networks

(2008) C. Hervás-Martínez et al.   NEURAL NETWORKS