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A fundamental invariant-neural network representation of quasi-diabatic Hamiltonians for the two lowest states of H<sub>3</sub>

artículo científico publicado en 2020

A global ab initio potential energy surface and dynamics of the proton-transfer reaction: OH- + D2 → HOD + D

scientific article published on 06 April 2020

Ab Initio Potential Energy Surfaces and Quantum Dynamics for Polyatomic Bimolecular Reactions

artículo científico publicado en 2018

Direct diabatization and analytic representation of coupled potential energy surfaces and couplings for the reactive quenching of the excited 2Σ+ state of OH by molecular hydrogen

artículo científico publicado en 2019

Dynamics and kinetics of the OH + HO2 → H2O + O2 (1Δg) reaction on a global full-dimensional singlet-state potential energy surface

artículo científico publicado en 2020

Fitting potential energy surfaces with fundamental invariant neural network. II. Generating fundamental invariants for molecular systems with up to ten atoms

artículo científico publicado en 2020

Neural Network Representation of Three-State Quasidiabatic Hamiltonians Based on the Transformation Properties from a Valence Bond Model: Three Singlet States of H<sub>3</sub><sup>+</sup>

artículo científico publicado en 2021

Rate coefficients of the H + HO → H + HO reaction on an accurate fundamental invariant-neural network potential energy surface

artículo científico publicado en 2018

Roaming in highly excited states: The central atom elimination of triatomic molecule decomposition

artículo científico publicado en 2024

Six-dimensional potential energy surfaces for the dissociative chemisorption of HCl on rigid Ag(100) and Ag(110) surfaces

artículo científico publicado en 2019

Six-dimensional potential energy surfaces of the dissociative chemisorption of HCl on Ag(111) with three density functionals

scientific article published on 01 August 2018

Six-dimensional quantum dynamics for the dissociative chemisorption of HCl on rigid Ag(111) on three potential energy surfaces with different density functionals

artículo científico publicado en 2018

Theoretical Investigations of Rate Coefficients of H + H2O2 → OH + H2O on a Full-Dimensional Potential Energy Surface

artículo científico publicado en 2019

Water dissociating on rigid Ni(100): A quantum dynamics study on a full-dimensional potential energy surface.

artículo científico publicado en 2018

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