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 …
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 …
Advances and new challenges to bimolecular reaction dynamics theory
Dynamics of bimolecular reactions in the gas phase are of foundational importance in
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
combustion, atmospheric chemistry, interstellar chemistry, and plasma chemistry. These …
Atomistic neural network representations for chemical dynamics simulations of molecular, condensed phase, and interfacial systems: efficiency, representability, and …
Abstract Machine learning techniques have been widely applied in many fields of chemistry,
physics, biology, and materials science. One of the most fruitful applications is machine …
physics, biology, and materials science. One of the most fruitful applications is machine …
Chemical reaction rate coefficients from ring polymer molecular dynamics: Theory and practical applications
This Feature Article presents an overview of the current status of ring polymer molecular
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …
dynamics (RPMD) rate theory. We first analyze the RPMD approach and its connection to …
Quantum dynamics of polyatomic dissociative chemisorption on transition metal surfaces: mode specificity and bond selectivity
Dissociative chemisorption is the initial and often rate-limiting step in many heterogeneous
processes. As a result, an in-depth understanding of the reaction dynamics of such …
processes. As a result, an in-depth understanding of the reaction dynamics of such …
Automating the Development of High-Dimensional Reactive Potential Energy Surfaces with the robosurfer Program System
The construction of high-dimensional global potential energy surfaces (PESs) from ab initio
data has been a major challenge for decades. Advances in computer hardware, electronic …
data has been a major challenge for decades. Advances in computer hardware, electronic …
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 …
Representing global reactive potential energy surfaces using Gaussian processes
Representation of multidimensional global potential energy surfaces suitable for spectral
and dynamical calculations from high-level ab initio calculations remains a challenge. Here …
and dynamical calculations from high-level ab initio calculations remains a challenge. Here …
[HTML][HTML] Permutation invariant polynomial neural network approach to fitting potential energy surfaces. IV. Coupled diabatic potential energy matrices
A machine learning method is proposed for representing the elements of diabatic potential
energy matrices (PEMs) with high fidelity. This is an extension of the so-called permutation …
energy matrices (PEMs) with high fidelity. This is an extension of the so-called permutation …