Lista de obras - Jun Li - Dominio Público Uruguay

A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

article

A new ab initio based global HOOH(1(3)A") potential energy surface for the O((3)P) + H2O(X(1)A1) ↔ OH(X(2)Π) + OH(X(2)Π) reaction

artículo científico publicado en 2013

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

article by Jun Li & Hua Guo published 2014 in Physical Chemistry Chemical Physics

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

artículo científico publicado en 2015

Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction

artículo científico publicado en 2013

An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

article

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

scientific article published on 01 November 2019

An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO<sub>2</sub>

artículo científico publicado en 2020

An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2.

artículo científico publicado en 2016

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

scientific article published on 09 December 2019

Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

scientific article published on 04 June 2019

CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision

artículo científico publicado en 2012

Capture of the Sulfur Monoxide-Hydroxyl Radical Complex

scientific article published on 23 January 2020

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface

artículo científico publicado en 2018

Combined Experimental-Theoretical Study of the OH + CO → H + CO2 Reaction Dynamics

artículo científico publicado en 2018

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

artículo científico publicado en 2015

Communication: a chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

artículo científico publicado en 2012

Communication: covalent nature of X⋯H2O (X = F, Cl, and Br) interactions

artículo científico publicado en 2013

Correction: A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

artículo científico publicado en 2020

Correction: Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

scientific article published on 01 February 2020

Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): quasi-seven-dimensional quantum dynamics on a refined potential energy surface

artículo científico publicado en 2013

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: a six-dimensional study.

artículo científico publicado en 2014

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit

artículo científico publicado en 2014

Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F-H-OH].

artículo científico publicado en 2017

Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface

artículo científico publicado en 2020

Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

article

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

article

Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy

artículo científico publicado en 2017

Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study

artículo científico publicado en 2015

From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane.

artículo científico publicado en 2015

Full-dimensional characterization of photoelectron spectra of HOCO(-) and DOCO(-) and tunneling facilitated decay of HOCO prepared by anion photodetachment

artículo científico publicado en 2014

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

artículo científico publicado en 2016

High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning

artículo científico publicado en 2020

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO).

artículo científico publicado en 2014

Imaging a multidimensional multichannel potential energy surface: Photodetachment of H(-)(NH3) and NH4 (.).

artículo científico publicado en 2016

Imaging dynamics on the F + H2O -> HF + OH potential energy surfaces from wells to barriers

artículo científico publicado en 2014

Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5

scientific article published on 01 June 2015

Insights into the bond-selective reaction of Cl + HOD(n(OH)) → HCl + OD.

artículo científico publicado en 2015

Intensification of chaotic mixing in a stirred tank with a punched rigid-flexible impeller and a chaotic motor

Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics

artículo científico publicado en 2013

Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O

Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics

scientific article published on 01 October 2020

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.

artículo científico publicado en 2017

Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

artículo científico publicado en 2012

Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model

article

Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

artículo científico publicado en 2020

Mode selectivity in methane dissociative chemisorption on Ni(111)

Mode specific dynamics in the H2 + SH → H + H2S reaction.

artículo científico publicado en 2016

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

artículo científico publicado en 2015

Mode specificity in the HF + OH → F + H2O reaction

artículo científico publicado en 2014

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

artículo científico publicado en 2016

Near spectroscopically accurate ab initio potential energy surface for NH4(+) and variational calculations of low-lying vibrational levels.

artículo científico publicado en 2015

Nine-dimensional quantum dynamics study of the H2+ NH2→ H + NH3reaction: a rigorous test of the sudden vector projection model

artículo científico publicado en 2014

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems.

artículo científico publicado en 2013

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

artículo científico publicado en 2016

Permutation-Invariant-Polynomial Neural-Network-Based Δ-Machine Learning Approach: A Case for the HO<sub>2</sub> Self-Reaction and Its Dynamics Study

artículo científico publicado en 2022

Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system

artículo científico publicado en 2015

Photoelectron-Photofragment Coincidence Studies on the Dissociation Dynamics of the OH-CH4 Complex

scientific article published on 30 May 2019

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface

article

Quantum Manifestation of Roaming in H + MgH → Mg + H2: The Birth of Roaming Resonances ⬇️

artículo científico publicado el 5 de junio de 2013

Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

artículo científico publicado en 2014

Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction.

artículo científico publicado en 2017

Quantum dynamical investigation of product state distributions of the F + CH3OH → HF + CH3O reaction via photodetachment of the F−(HOCH3) anion

artículo científico publicado en 2019

Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction.

artículo científico publicado en 2017

Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface

artículo científico publicado en 2012

Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface

artículo científico publicado en 2012

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

article by Jun Li & Hua Guo published December 2013 in Chinese Journal of Chemical Physics

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

artículo científico publicado en 2013

Reactant vibrational excitations are more effective than translational energy in promoting an early-barrier reaction F + H2O → HF + OH.

artículo científico publicado en 2013

Reaction pathways and kinetics study on a syngas combustion system: CO + HO2 in an H2O environment

artículo científico publicado en 2020

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A' potential energy surface

artículo científico publicado en 2016

Rotational excitation of the interstellar NH2 radical by H2.

artículo científico publicado en 2017

Solid-liquid mixing performance in a stirred tank with a double punched rigid-flexible impeller coupled with a chaotic motor

Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

article

State-Resolved Quantum Dynamics of Photodetachment of HCO2−/DCO2− on an Accurate Global Potential Energy Surface

article

Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F

scientific article published on 09 July 2019

Symmetry forbidden vibronic spectra and internal conversion in benzene ⬇️

artículo científico publicado el 14 de octubre de 2010

Theoretical Study for the Ground Electronic State of the Reaction OH + SO → H + SO2

scientific article published on 12 August 2019

Thermal Rate Coefficients and Kinetic Isotope Effects for the Reaction OH + CH4 → H2O + CH3 on an ab Initio-Based Potential Energy Surface

artículo científico publicado en 2018

Tracking the energy flow in the hydrogen exchange reaction OH + H2O → H2O + OH.

artículo científico publicado en 2018

Tunneling Facilitated Dissociation toH+CO2inHOCO−Photodetachment

artículo científico publicado en 2012

Vibrational energy levels of the simplest Criegee intermediate (CH2OO) from full-dimensional Lanczos, MCTDH, and MULTIMODE calculations

article

Lista de obras de Jun Li

A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

A new ab initio based global HOOH(1(3)A") potential energy surface for the O((3)P) + H2O(X(1)A1) ↔ OH(X(2)Π) + OH(X(2)Π) reaction

A nine-dimensional global potential energy surface for NH4(X2A1) and kinetics studies on the H + NH3 ↔ H2 + NH2 reaction

A permutationally invariant full-dimensional ab initio potential energy surface for the abstraction and exchange channels of the H + CH4 system

Accurate determination of barrier height and kinetics for the F + H2O → HF + OH reaction

An ab initio based full-dimensional global potential energy surface for FH2O(X2A′) and dynamics for the F + H2O → HF + HO reaction

An accurate full-dimensional permutationally invariant potential energy surface for the interaction between H2O and CO

An accurate full-dimensional potential energy surface for the reaction OH + SO → H + SO<sub>2</sub>

An accurate multi-channel multi-reference full-dimensional global potential energy surface for the lowest triplet state of H2O2.

An accurate potential energy surface and ring polymer molecular dynamics study of the Cl + CH4 → HCl + CH3 reaction

Anomalous kinetics of the reaction between OH and HO2 on an accurate triplet state potential energy surface

CO2 vibrational state distributions from quasi-classical trajectory studies of the HO + CO → H + CO2 reaction and H + CO2 inelastic collision

Capture of the Sulfur Monoxide-Hydroxyl Radical Complex

Classical Trajectory Study of Collision Energy Transfer between Ne and C2H2 on a Full Dimensional Accurate Potential Energy Surface

Combined Experimental-Theoretical Study of the OH + CO → H + CO2 Reaction Dynamics

Communication: An accurate full 15 dimensional permutationally invariant potential energy surface for the OH + CH4 → H2O + CH3 reaction

Communication: a chemically accurate global potential energy surface for the HO + CO → H + CO2 reaction

Communication: covalent nature of X⋯H2O (X = F, Cl, and Br) interactions

Correction: A critical comparison of neural network potentials for molecular reaction dynamics with exact permutation symmetry

Correction: Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface

Effects of reactant internal excitation and orientation on dissociative chemisorption of H2O on Cu(111): quasi-seven-dimensional quantum dynamics on a refined potential energy surface

Effects of reactant rotation on the dynamics of the OH + CH4 → H2O + CH3 reaction: a six-dimensional study.

Effects of reactant rotational excitation on reactivity: Perspectives from the sudden limit

Effects of vibrational excitation on the F + H2O → HF + OH reaction: dissociative photodetachment of overtone-excited [F-H-OH].

Energy transfer between vibrationally excited carbon monoxide based on a highly accurate six-dimensional potential energy surface

Enhancement of bimolecular reactivity by a pre-reaction van der Waals complex: the case of F + H2O → HF + HO

Explicitly correlated MRCI-F12 potential energy surfaces for methane fit with several permutation invariant schemes and full-dimensional vibrational calculations

Feshbach resonances in the exit channel of the F + CH3OH → HF + CH3O reaction observed using transition-state spectroscopy

Final state-resolved mode specificity in HX + OH → X + H2O (X = F and Cl) reactions: a quasi-classical trajectory study

From ab Initio Potential Energy Surfaces to State-Resolved Reactivities: X + H2O ↔ HX + OH [X = F, Cl, and O(3P)] Reactions

Full-Dimensional Potential Energy Surface and Ro-vibrational Levels of Dioxirane.

Full-dimensional characterization of photoelectron spectra of HOCO(-) and DOCO(-) and tunneling facilitated decay of HOCO prepared by anion photodetachment

Full-dimensional global potential energy surfaces describing abstraction and exchange for the H + H2S reaction

High-Fidelity Potential Energy Surfaces for Gas Phase and Gas-Surface Scattering Processes from Machine Learning

High-Level, First-Principles, Full-Dimensional Quantum Calculation of the Ro-vibrational Spectrum of the Simplest Criegee Intermediate (CH2OO).

Imaging a multidimensional multichannel potential energy surface: Photodetachment of H(-)(NH3) and NH4 (.).

Imaging dynamics on the F + H2O -> HF + OH potential energy surfaces from wells to barriers

Infrared spectrum of the simplest Criegee intermediate CH2OO at resolution 0.25 cm−1 and new assignments of bands 2ν9 and ν5

Insights into the bond-selective reaction of Cl + HOD(n(OH)) → HCl + OD.

Intensification of chaotic mixing in a stirred tank with a punched rigid-flexible impeller and a chaotic motor

Iron cation catalyzed reduction of N2O by CO: gas-phase temperature dependent kinetics

Kinetic and dynamic studies of the Cl(2Pu) + H2O(X̃1A1) → HCl(X̃1Σ+) + OH(X̃2Π) reaction on an ab initio based full-dimensional global potential energy surface of the ground electronic state of ClH2O

Kinetic study of the OH + HO2 → H2O + O2 reaction using ring polymer molecular dynamics and quantum dynamics

Kinetics and dynamics of the C(3P) + H2O reaction on a full-dimensional accurate triplet state potential energy surface.

Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface

Mode Selectivity for a "Central" Barrier Reaction: Eight-Dimensional Quantum Studies of the O((3)P) + CH4 → OH + CH3 Reaction on an Ab Initio Potential Energy Surface

Mode Specificity and Product Energy Disposal in Unimolecular Reactions: Insights from the Sudden Vector Projection Model

Mode Specificity in the OH + HO2 → H2O + O2 Reaction: Enhancement of Reactivity by Exciting a Spectator Mode

Mode selectivity in methane dissociative chemisorption on Ni(111)

Mode specific dynamics in the H2 + SH → H + H2S reaction.

Mode specific dynamics of the H2 + CH3 → H + CH4 reaction studied using quasi-classical trajectory and eight-dimensional quantum dynamics methods

Mode specificity in the HF + OH → F + H2O reaction

Mode specificity in the OH + CHD3 reaction: Reduced-dimensional quantum and quasi-classical studies on an ab initio based full-dimensional potential energy surface.

Near spectroscopically accurate ab initio potential energy surface for NH4(+) and variational calculations of low-lying vibrational levels.

Nine-dimensional quantum dynamics study of the H2+ NH2→ H + NH3reaction: a rigorous test of the sudden vector projection model

Permutation invariant polynomial neural network approach to fitting potential energy surfaces. II. Four-atom systems.

Permutation invariant potential energy surfaces for polyatomic reactions using atomistic neural networks

Permutation-Invariant-Polynomial Neural-Network-Based Δ-Machine Learning Approach: A Case for the HO<sub>2</sub> Self-Reaction and Its Dynamics Study

Permutationally invariant fitting of intermolecular potential energy surfaces: A case study of the Ne-C2H2 system

Photoelectron-Photofragment Coincidence Studies on the Dissociation Dynamics of the OH-CH4 Complex

Potential energy surfaces from high fidelity fitting ofab initiopoints: the permutation invariant polynomial - neural network approach

Quantum Dynamics of the HO + CO → H + CO2 Reaction on an Accurate Potential Energy Surface

Quantum Manifestation of Roaming in H + MgH → Mg + H2: The Birth of Roaming Resonances ⬇️

Quantum and quasi-classical dynamics of the OH + CO → H + CO2 reaction on a new permutationally invariant neural network potential energy surface

Quantum and quasiclassical dynamics of the multi-channel H + H2S reaction.

Quantum dynamical investigation of product state distributions of the F + CH3OH → HF + CH3O reaction via photodetachment of the F−(HOCH3) anion

Quasi-classical trajectory studies on the full-dimensional accurate potential energy surface for the OH + H2O = H2O + OH reaction.

Quasi-classical trajectory study of the H + CO2 → HO + CO reaction on a new ab initio based potential energy surface

Quasi-classical trajectory study of the HO + CO → H + CO2 reaction on a new ab initio based potential energy surface

Quasi‐classical Trajectory Study of F+H2O→HF+OH Reaction: Influence of Barrier Height, Reactant Rotational Excitation, and Isotopic Substitution

Rate coefficients and kinetic isotope effects of the X + CH4 → CH3 + HX (X = H, D, Mu) reactions from ring polymer molecular dynamics

Reactant vibrational excitations are more effective than translational energy in promoting an early-barrier reaction F + H2O → HF + OH.

Reaction pathways and kinetics study on a syngas combustion system: CO + HO2 in an H2O environment

Ring-polymer molecular dynamical calculations for the F + HCl → HF + Cl reaction on the ground 12A' potential energy surface

Rotational excitation of the interstellar NH2 radical by H2.

Solid-liquid mixing performance in a stirred tank with a double punched rigid-flexible impeller coupled with a chaotic motor

Spin-orbit corrected full-dimensional potential energy surfaces for the two lowest-lying electronic states of FH2O and dynamics for the F + H2O → HF + OH reaction

State-Resolved Quantum Dynamics of Photodetachment of HCO2−/DCO2− on an Accurate Global Potential Energy Surface

Stereodynamical control of product branching in multi-channel barrierless hydrogen abstraction of CH3OH by F

Kinetics studies of the F + HCl → HF + Cl reaction on an accurate potential energy surface