Potential energy surfaces from high fidelity fitting of ab initio points: the permutation invariant polynomial - neural network approach
With advances in ab initio theory, it is now possible to calculate electronic energies within
chemical (< 1 kcal/mol) accuracy. However, it is still challenging to represent faithfully a …
chemical (< 1 kcal/mol) accuracy. However, it is still challenging to represent faithfully a …
Surface processes on interstellar amorphous solid water: Adsorption, diffusion, tunneling reactions, and nuclear-spin conversion
T Hama, N Watanabe - Chemical reviews, 2013 - ACS Publications
Since we intend to review experimental and theoretical studies of physicochemical
processes occurring on cosmic dust grains in very cold regions in space, we start with a brief …
processes occurring on cosmic dust grains in very cold regions in space, we start with a brief …
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 …
A global potential energy surface for the H2+ OH↔ H2O+ H reaction using neural networks
A global potential energy surface for the H 2+ OH↔ H 2 O+ H reaction has been constructed
using the neural networks method based on∼ 17 000 ab initio energies calculated at …
using the neural networks method based on∼ 17 000 ab initio energies calculated at …
Toolkit for the construction of reproducing kernel-based representations of data: Application to multidimensional potential energy surfaces
In the early days of computation, slow processor speeds limited the amount of data that
could be generated and used for scientific purposes. In the age of big data, the limiting factor …
could be generated and used for scientific purposes. In the age of big data, the limiting factor …
Multireference explicitly correlated F12 theories
T Shiozaki, HJ Werner - Molecular Physics, 2013 - Taylor & Francis
We review our recent developments in multireference explicitly correlated F12 theories
(explicitly correlated internally contracted multireference perturbation and multireference …
(explicitly correlated internally contracted multireference perturbation and multireference …
Ab initio potential energy surfaces and quantum dynamics for polyatomic bimolecular reactions
B Fu, DH Zhang - Journal of Chemical Theory and Computation, 2018 - ACS Publications
There has been great progress in the development of potential energy surfaces (PESs) and
quantum dynamics calculations in the gas phase. The establishment of a fitting procedure …
quantum dynamics calculations in the gas phase. The establishment of a fitting procedure …
Recent advances in quantum scattering calculations on polyatomic bimolecular reactions
B Fu, X Shan, DH Zhang, DC Clary - Chemical Society Reviews, 2017 - pubs.rsc.org
This review surveys quantum scattering calculations on chemical reactions of polyatomic
molecules in the gas phase published in the last ten years. These calculations are useful …
molecules in the gas phase published in the last ten years. These calculations are useful …
Quartic force field predictions of the fundamental vibrational frequencies and spectroscopic constants of the cations HOCO+ and DOCO+
RC Fortenberry, X Huang, JS Francisco… - The Journal of …, 2012 - pubs.aip.org
Only one fundamental vibrational frequency of protonated carbon dioxide (HOCO+) has
been experimentally observed in the gas phase: the ν 1 O− H stretch. Utilizing quartic force …
been experimentally observed in the gas phase: the ν 1 O− H stretch. Utilizing quartic force …
From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions
We survey the recent advances in theoretical understanding of quantum state resolved
dynamics, using the title reactions as examples. It is shown that the progress was made …
dynamics, using the title reactions as examples. It is shown that the progress was made …