Permutationally invariant polynomial potential energy surfaces for tropolone and H and D atom tunneling dynamics

Efficient Generation of Permutationally Invariant Potential Energy Surfaces for Large Molecules

(2020) Riccardo Conte et al.   Journal of Chemical Theory and Computation

Analytic Route to Tunneling Splittings Using Semiclassical Perturbation Theory

(2020) Timothy A. H. Burd et al.   Journal of Chemical Theory and Computation

Reactive Dynamics and Spectroscopy of Hydrogen Transfer from Neural Network-Based Reactive Potential Energy Surfaces

(2020) Silvan Käser et al.   NEW JOURNAL OF PHYSICS

A fragmented, permutationally invariant polynomial approach for potential energy surfaces of large molecules: Application to N-methyl acetamide

(2019) Chen Qu et al.   JOURNAL OF CHEMICAL PHYSICS

PhysNet: A Neural Network for Predicting Energies, Forces, Dipole Moments, and Partial Charges

(2019) Oliver T. Unke et al.   Journal of Chemical Theory and Computation

Full and fragmented permutationally invariant polynomial potential energy surfaces for trans and cis N-methyl acetamide and isomerization saddle points

(2019) Apurba Nandi et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Potential Energy Surfaces

(2018) Chen Qu et al.   Annual Review of Physical Chemistry

Neural networks vs Gaussian process regression for representing potential energy surfaces: A comparative study of fit quality and vibrational spectrum accuracy

(2018) Aditya Kamath et al.   JOURNAL OF CHEMICAL PHYSICS

Perspective: Ring-polymer instanton theory

(2018) Jeremy O. Richardson   JOURNAL OF CHEMICAL PHYSICS

Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular Reactions

(2018) Bina Fu et al.   Journal of Chemical Theory and Computation

Assessing Gaussian Process Regression and Permutationally Invariant Polynomial Approaches To Represent High-Dimensional Potential Energy Surfaces

(2018) Chen Qu et al.   Journal of Chemical Theory and Computation

Application of Clustering Algorithms to Partitioning Configuration Space in Fitting Reactive Potential Energy Surfaces

(2018) Yafu Guan et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Interpolation of intermolecular potentials using Gaussian processes

(2017) Elena Uteva et al.   JOURNAL OF CHEMICAL PHYSICS

Structure-based sampling and self-correcting machine learning for accurate calculations of potential energy surfaces and vibrational levels

(2017) Pavlo O. Dral et al.   JOURNAL OF CHEMICAL PHYSICS

Full- and reduced-dimensionality instanton calculations of the tunnelling splitting in the formic acid dimer

(2017) Jeremy O. Richardson   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

(2016) Bin Jiang et al.   INTERNATIONAL REVIEWS IN PHYSICAL CHEMISTRY

Communication: Fitting potential energy surfaces with fundamental invariant neural network

(2016) Kejie Shao et al.   JOURNAL OF CHEMICAL PHYSICS

An ab initio potential energy surface for the formic acid dimer: zero-point energy, selected anharmonic fundamental energies, and ground-state tunneling splitting calculated in relaxed 1–4-mode subspaces

(2016) Chen Qu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Constructing high-dimensional neural network potentials: A tutorial review

(2015) Jörg Behler   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Gaussian approximation potentials: A brief tutorial introduction

(2015) Albert P. Bartók et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

(2015) Jun Li et al.   JOURNAL OF CHEMICAL PHYSICS

Permutationally Invariant Fitting of Many-Body, Non-covalent Interactions with Application to Three-Body Methane–Water–Water

(2015) Riccardo Conte et al.   Journal of Chemical Theory and Computation

“Plug and play” full-dimensional ab initio potential energy and dipole moment surfaces and anharmonic vibrational analysis for CH4–H2O

(2015) Chen Qu et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

The Sudden Vector Projection Model for Reactivity: Mode Specificity and Bond Selectivity Made Simple

(2014) Hua Guo et al.   ACCOUNTS OF CHEMICAL RESEARCH

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

(2014) Sergei Manzhos et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Communication: A benchmark-quality, full-dimensional ab initio potential energy surface for Ar-HOCO

(2014) Riccardo Conte et al.   JOURNAL OF CHEMICAL PHYSICS

Mode-specific tunneling using the Qim path: Theory and an application to full-dimensional malonaldehyde

(2013) Yimin Wang 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

On representing chemical environments

(2013) Albert P. Bartók et al.   PHYSICAL REVIEW B

High-dimensional neural network potentials for metal surfaces: A prototype study for copper

(2012) Nongnuch Artrith et al.   PHYSICAL REVIEW B

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

(2011) Jörg Behler   JOURNAL OF CHEMICAL PHYSICS

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

(2011) Jörg Behler   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Molpro: a general-purpose quantum chemistry program package

(2011) Hans-Joachim Werner et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Potential Energy Surfaces Fitted by Artificial Neural Networks

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

Vibrational specificity of proton-transfer dynamics in ground-state tropolone

(2010) Daniel Murdock et al.   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

Gaussian Approximation Potentials: The Accuracy of Quantum Mechanics, without the Electrons

(2010) Albert P. Bartók et al.   PHYSICAL REVIEW LETTERS

Permutationally invariant potential energy surfaces in high dimensionality

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

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

Permutationally Invariant Polynomial Basis for Molecular Energy Surface Fitting via Monomial Symmetrization

(2009) Zhen Xie et al.   Journal of Chemical Theory and Computation

One-dimensional tunneling calculations in the imaginary-frequency, rectilinear saddle-point normal mode

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Full-dimensional quantum calculations of ground-state tunneling splitting of malonaldehyde using an accurate ab initio potential energy surface

(2008) Yimin Wang et al.   JOURNAL OF CHEMICAL PHYSICS

Tunneling Splittings for “O···O Stretching” and Other Vibrations of Tropolone Isotopomers Observed in the Infrared Spectrum Below 800 cm-1

(2008) Richard L. Redington et al.   JOURNAL OF PHYSICAL CHEMISTRY A

Infrared Absorption Spectra in the Hydroxyl Stretching Regions of Gaseous Tropolone OHO Isotopomers

(2008) Richard L. Redington et al.   ZEITSCHRIFT FUR PHYSIKALISCHE CHEMIE-INTERNATIONAL JOURNAL OF RESEARCH IN PHYSICAL CHEMISTRY & CHEMICAL PHYSICS