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 …
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 …
Permutation invariant polynomial neural network approach to fitting potential energy surfaces
A simple, general, and rigorous scheme for adapting permutation symmetry in molecular
systems is proposed and tested for fitting global potential energy surfaces using neural …
systems is proposed and tested for fitting global potential energy surfaces using neural …
Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems
A rigorous, general, and simple method to fit global and permutation invariant potential
energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called …
energy surfaces (PESs) using neural networks (NNs) is discussed. This so-called …
Theory of ultrafast nonadiabatic excited-state processes and their spectroscopic detection in real time
1. General Aspects 2. Normal-Mode Taylor Expansion 3. A Model of Nonadiabatic
Photoisomerization III. Time-Dependent Methodology A. Representation of the State Vector …
Photoisomerization III. Time-Dependent Methodology A. Representation of the State Vector …
A new functional form to obtain analytical potentials of triatomic molecules
A Aguado, M Paniagua - The Journal of chemical physics, 1992 - pubs.aip.org
A new way of fitting ab initio values of the potential energy of triatomic molecules is
discussed. The new functional form proposed for the potential energy function satisfies …
discussed. The new functional form proposed for the potential energy function satisfies …
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 …
Introduction to the theory of electronic non-adiabatic coupling terms in molecular systems
M Baer - Physics Reports, 2002 - Elsevier
The Born–Oppenheimer treatment leads to the adiabatic framework where the non-adiabatic
terms are the physical entities responsible for the coupling between adiabatic states. The …
terms are the physical entities responsible for the coupling between adiabatic states. The …
The fourth age of quantum chemistry: molecules in motion
Developments during the last two decades in nuclear motion theory made it possible to
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
obtain variational solutions to the time-independent, nuclear-motion Schrödinger equation of …
Recent advances in quantum dynamics of bimolecular reactions
DH Zhang, H Guo - Annual review of physical chemistry, 2016 - annualreviews.org
In this review, we survey the latest advances in theoretical understanding of bimolecular
reaction dynamics in the past decade. The remarkable recent progress in this field has been …
reaction dynamics in the past decade. The remarkable recent progress in this field has been …