Permutationally invariant potential energy surfaces in high dimensionality
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 …
polyatomic systems with up to 10 atoms. The emphasis is on global linear least squares …
Permutationally invariant potential energy surfaces
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 …
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 …
possible to carry out accurate calculations of intermolecular forces for molecules of useful …
Modeling the kinetics of bimolecular reactions
This review is concerned with the theoretical and computational modeling of bimolecular
reactions, especially with generally applicable methods for kinetics (ie, overall rates as …
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 …
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 …
methods to the study of molecular structures, properties, and reactivities. Recent advances …
Constructing multidimensional molecular potential energy surfaces from ab initio data
▪ Abstract This paper describes the reproducing kernel Hilbert space (RKHS) method for
constructing accurate, smooth, and efficient global potential energy surface (PES) …
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 …
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 …
applications to chemical reaction dynamics. Topics covered include:(i) the development of …
A nested molecule-independent neural network approach for high-quality potential fits
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 …
energy surfaces. For H2O, a simple NN approach works very well. To fit surfaces for HOOH …