Permutationally invariant potential energy surfaces in high dimensionality

BJ Braams, JM Bowman - International Reviews in Physical …, 2009 - Taylor & Francis
We review recent progress in developing potential energy and dipole moment surfaces for
polyatomic systems with up to 10 atoms. The emphasis is on global linear least squares …

Permutationally invariant potential energy surfaces

C Qu, Q Yu, JM Bowman - Annual review of physical chemistry, 2018 - annualreviews.org
Over the past decade, about 50 potential energy surfaces (PESs) for polyatomics with 4–11
atoms and for clusters have been calculated using the permutationally invariant polynomial …

[图书][B] The theory of intermolecular forces

A Stone - 2013 - books.google.com
The theory of intermolecular forces has advanced very greatly in recent years. It has become
possible to carry out accurate calculations of intermolecular forces for molecules of useful …

Modeling the kinetics of bimolecular reactions

A Fernández-Ramos, JA Miller, SJ Klippenstein… - Chemical …, 2006 - ACS Publications
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …

Molecular potential-energy surfaces for chemical reaction dynamics

MA Collins - Theoretical Chemistry Accounts, 2002 - Springer
This paper reviews the construction of molecular potential-energy surfaces by an
interpolation method which has been developed over the last several years. The method …

Exploring potential energy surfaces for chemical reactions: an overview of some practical methods

HB Schlegel - Journal of computational chemistry, 2003 - Wiley Online Library
Potential energy surfaces form a central concept in the application of electronic structure
methods to the study of molecular structures, properties, and reactivities. Recent advances …

Constructing multidimensional molecular potential energy surfaces from ab initio data

T Hollebeek, TS Ho, H Rabitz - Annual review of physical …, 1999 - annualreviews.org
▪ Abstract This paper describes the reproducing kernel Hilbert space (RKHS) method for
constructing accurate, smooth, and efficient global potential energy surface (PES) …

First-Principles Theory for the H + CH4 → H2 + CH3 Reaction

T Wu, HJ Werner, U Manthe - Science, 2004 - science.org
A full-dimensional quantum dynamics simulation of a hydrogen atom reacting with methane
on an accurate ab initio potential energy surface is reported. Based on first-principles theory …

[图书][B] Neural networks in chemical reaction dynamics

L Raff - 2012 - books.google.com
This monograph presents recent advances in neural network (NN) approaches and
applications to chemical reaction dynamics. Topics covered include:(i) the development of …

A nested molecule-independent neural network approach for high-quality potential fits

S Manzhos, X Wang, R Dawes… - The Journal of Physical …, 2006 - ACS Publications
It is shown that neural networks (NNs) are efficient and effective tools for fitting potential
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …