Quantum dynamics of complex-forming bimolecular reactions
H Guo - International Reviews in Physical Chemistry, 2012 - Taylor & Francis
Many gas-phase chemical reactions proceed via reaction intermediates, supported by
potential wells. The characteristics of such complex-forming reactions differ drastically from …
potential wells. The characteristics of such complex-forming reactions differ drastically from …
Crossed molecular beam reactive scattering: from simple triatomic to multichannel polyatomic reactions
N Balucani, G Capozza, F Leonori… - … Reviews in Physical …, 2006 - Taylor & Francis
In our laboratory a recent series of experiments by means of the crossed molecular beam
(CMB) scattering technique with mass-spectrometric detection and time-of-flight analysis has …
(CMB) scattering technique with mass-spectrometric detection and time-of-flight analysis has …
The time-dependent quantum wave packet approach to the electronically nonadiabatic processes in chemical reactions
The time-dependent quantum wave packet approach has been improved and formulated to
treat the multiple surface problems and thus provided a new simple, yet a clear quantum …
treat the multiple surface problems and thus provided a new simple, yet a clear quantum …
[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 …
Ab initio potential-energy surfaces for complex, multichannel systems using modified novelty sampling and feedforward neural networks
LM Raff, M Malshe, M Hagan, DI Doughan… - The Journal of …, 2005 - pubs.aip.org
A neural network/trajectory approach is presented for the development of accurate potential-
energy hypersurfaces that can be utilized to conduct ab initio molecular dynamics (AIMD) …
energy hypersurfaces that can be utilized to conduct ab initio molecular dynamics (AIMD) …
Simultaneous fitting of a potential-energy surface and its corresponding force fields using feedforward neural networks
A Pukrittayakamee, M Malshe, M Hagan… - The Journal of …, 2009 - pubs.aip.org
An improved neural network (NN) approach is presented for the simultaneous development
of accurate potential-energy hypersurfaces and corresponding force fields that can be …
of accurate potential-energy hypersurfaces and corresponding force fields that can be …
Reproducing kernel Hilbert space interpolation methods as a paradigm of high dimensional model representations: Application to multidimensional potential energy …
Many problems in chemical physics involve the interaction of a large number of atoms, and it
is attractive to break these problems down to smaller ones ie, with each involving only a few …
is attractive to break these problems down to smaller ones ie, with each involving only a few …
Dynamics of Insertion Reactions of H2 Molecules with Excited Atoms
Recent progress in the study of insertion reactions of hydrogen molecules with excited
atoms is reviewed in this article. In particular, the dynamics of the reaction of O (1 D), N (2 D) …
atoms is reviewed in this article. In particular, the dynamics of the reaction of O (1 D), N (2 D) …
Experimental and Theoretical Differential Cross Sections for the N(2D) + H2 Reaction
In this paper, we report a combined experimental and theoretical study on the dynamics of
the N (2D)+ H2 insertion reaction at a collision energy of 15.9 kJ mol-1. Product angular and …
the N (2D)+ H2 insertion reaction at a collision energy of 15.9 kJ mol-1. Product angular and …
A globally smooth ab initio potential surface of the state for the reaction
A procedure based on the reproducing kernel Hilbert space (RKHS) interpolation method
has been implemented to produce a globally smooth potential energy surface (PES) for the …
has been implemented to produce a globally smooth potential energy surface (PES) for the …