High-dimensional potential energy surfaces for molecular simulations: from empiricism to machine learning
An overview of computational methods to describe high-dimensional potential energy
surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy …
surfaces suitable for atomistic simulations is given. Particular emphasis is put on accuracy …
The C (3P)+ NO (X2Π)→ O (3P)+ CN (X2Σ+), N (2D)/N (4S)+ CO (X1Σ+) reaction: Rates, branching ratios, and final states from 15 k to 20 000 k
The C+ NO collision system is of interest in the area of high-temperature combustion and
atmospheric chemistry. In this work, full dimensional potential energy surfaces for the 2 A …
atmospheric chemistry. In this work, full dimensional potential energy surfaces for the 2 A …
SiS formation in the interstellar medium through Si+ SH gas-phase reactions
Silicon monosulfide is an important silicon-bearing molecule detected in circumstellar
envelopes and star-forming regions. Its formation and destruction routes are not well …
envelopes and star-forming regions. Its formation and destruction routes are not well …
Dynamics on multiple potential energy surfaces: quantitative studies of elementary processes relevant to hypersonics
The determination of thermal and vibrational relaxation rates of triatomic systems suitable for
application in hypersonic model calculations is discussed. For this, potential energy surfaces …
application in hypersonic model calculations is discussed. For this, potential energy surfaces …
High-accuracy DMBE potential energy surface for CNO (A′′ 4) and the rate coefficients for the C+ NO reaction in the A′ 2, A′′ 2, and A′′ 4 states
High-accuracy DMBE potential energy surface for CNO(A′′4) and the rate coefficients for
the C + NO reaction in the A′2, A′′2, and A′′4 states | The Journal of Chemical …
the C + NO reaction in the A′2, A′′2, and A′′4 states | The Journal of Chemical …
Quasiclassical Trajectory Study of the Si+ SH Reaction on an Accurate Double Many-Body Expansion Potential Energy Surface
An accurate potential energy surface (PES) for the HSiS system based on MRCI+ Q
calculations extrapolated to the complete basis set limit is presented. Modeled with the …
calculations extrapolated to the complete basis set limit is presented. Modeled with the …
A kernel-based machine learning potential and quantum vibrational state analysis of the cationic Ar hydride (Ar 2 H+)
One of the most fascinating discoveries in recent years, in the cold and low pressure regions
of the universe, was the detection of ArH+ and HeH+ species. The identification of such …
of the universe, was the detection of ArH+ and HeH+ species. The identification of such …
Theoretical study of the O (3P)+ CN (X2Σ+)→ CO (X1Σ+)+ N (2D)/N (4S) reactions
Theoretical study of the O(3P) + CN(X2Σ+) → CO(X1Σ+) + N(2D)/N(4S) reactions | The Journal
of Chemical Physics | AIP Publishing Skip to Main Content Umbrella Alt Text Umbrella Alt …
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[HTML][HTML] Automated learning data-driven potential models for spectroscopic characterization of astrophysical interest noble gas-containing NgH2+ molecules
The choice of a proper machine learning (ML) algorithm for constructing potential energy
surface (PES) models has become a crucial tool in the fields of quantum chemistry and …
surface (PES) models has become a crucial tool in the fields of quantum chemistry and …
Quasiclassical Study of the C(3P) + NO(X2Π) and O(3P) + CN(X2Σ+) Collisional Processes on an Accurate DMBE Potential Energy Surface
The predicted rate constants for C+ NO and O+ CN collisions in three potential energy
surfaces (PESs) for the 2A′ state of the CNO molecule are compared using quasiclassical …
surfaces (PESs) for the 2A′ state of the CNO molecule are compared using quasiclassical …