Potential energy surface interpolation with neural networks for instanton rate calculations

Rate constants from instanton theory via a microcanonical approach

(2017) Sean R. McConnell et al.   JOURNAL OF CHEMICAL PHYSICS

Nudged elastic band calculations accelerated with Gaussian process regression

(2017) Olli-Pekka Koistinen et al.   JOURNAL OF CHEMICAL PHYSICS

Addressing uncertainty in atomistic machine learning

(2017) Andrew A. Peterson et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

ANI-1: an extensible neural network potential with DFT accuracy at force field computational cost

(2017) J. S. Smith et al.   Chemical Science

Atom Tunneling in Chemistry

(2016) Jan Meisner et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Amp : A modular approach to machine learning in atomistic simulations

(2016) Alireza Khorshidi et al.   COMPUTER PHYSICS COMMUNICATIONS

Acceleration of saddle-point searches with machine learning

(2016) Andrew A. Peterson   JOURNAL OF CHEMICAL PHYSICS

Derivation of instanton rate theory from first principles

(2016) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

A new potential energy surface for the ground electronic state of the LiH2 system, and dynamics studies on the H(2S) + LiH(X1Σ+) → Li(2S) + H2(X1Σg+) reaction

(2015) Jiuchuang Yuan et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Using Hessian update formulae to construct modified Shepard interpolated potential energy surfaces: Application to vibrating surface atoms

(2014) Terry J. Frankcombe   JOURNAL OF CHEMICAL PHYSICS

Calculation of Kinetic Isotope Effects for Intramolecular Hydrogen Shift Reactions Using Semiclassical Instanton Approach

(2014) Maksym Kryvohuz   JOURNAL OF PHYSICAL CHEMISTRY A

Shallow-tunnelling correction factor for use with Wigner–Eyring transition-state theory

(2014) Yanchuan Zhang et al.   PHYSICAL CHEMISTRY 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

ChemShell-a modular software package for QM/MM simulations

(2013) Sebastian Metz et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Theory and simulation of atom tunneling in chemical reactions

(2013) Johannes Kästner   Wiley Interdisciplinary Reviews-Computational Molecular Science

Vibration-assisted tunneling: a semiclassical instanton approach

(2012) Michele Ceotto   MOLECULAR PHYSICS

Semiclassical instanton approach to calculation of reaction rate constants in multidimensional chemical systems

(2011) Maksym Kryvohuz   JOURNAL OF CHEMICAL PHYSICS

On the equivalence of two commonly used forms of semiclassical instanton theory

(2011) Stuart C. Althorpe   JOURNAL OF CHEMICAL PHYSICS

Adaptive integration grids in instanton theory improve the numerical accuracy at low temperature

(2011) Judith B. Rommel et al.   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

Locating Instantons in Many Degrees of Freedom

(2011) Judith B. Rommel et al.   Journal of Chemical Theory and Computation

Deuterium Enrichment of Interstellar Methanol Explained by Atom Tunneling

(2011) T. P. M. Goumans et al.   JOURNAL OF PHYSICAL CHEMISTRY A

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

NWChem: A comprehensive and scalable open-source solution for large scale molecular simulations

(2010) M. Valiev et al.   COMPUTER PHYSICS COMMUNICATIONS

Potential Energy Surfaces Fitted by Artificial Neural Networks

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

Molecular dissociation of hydrogen peroxide (HOOH) on a neural network ab initio potential surface with a new configuration sampling method involving gradient fitting

(2009) Hung M. Le et al.   JOURNAL OF CHEMICAL PHYSICS

Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks

(2009) A. Pukrittayakamee et al.   JOURNAL OF CHEMICAL PHYSICS

Ring-polymer molecular dynamics rate-theory in the deep-tunneling regime: Connection with semiclassical instanton theory

(2009) Jeremy O. Richardson et al.   JOURNAL OF CHEMICAL PHYSICS

Simplified CCSD(T)-F12 methods: Theory and benchmarks

(2009) Gerald Knizia et al.   JOURNAL OF CHEMICAL PHYSICS

Comparison of Quantum Dynamics and Quantum Transition State Theory Estimates of the H + CH4Reaction Rate†

(2009) Stefan Andersson et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Molecular Dynamics Investigation of the Bimolecular Reaction BeH + H2→ BeH2+ H on an ab Initio Potential-Energy Surface Obtained Using Neural Network Methods with Both Potential and Gradient Accuracy Determination

(2009) Hung M. Le et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Systematically convergent basis sets for explicitly correlated wavefunctions: The atoms H, He, B–Ne, and Al–Ar

(2008) Kirk A. Peterson et al.   JOURNAL OF CHEMICAL PHYSICS