Lista de obras - Hua Guo - Dominio Público Uruguay

A Global Full-Dimensional Potential Energy Surface for the K2Rb2 Complex and Its Lifetime

artículo científico publicado en 2020

A Quasi-Diabatic Representation of the 1,21A States of Methylamine

scientific article published on 15 June 2019

Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

article

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl-Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs.

artículo científico publicado en 2018

Absorption Spectra of Acetylene, Vinylidene, and Their Deuterated Isotopologues on Ab Initio Potential Energy and Dipole Moment Surfaces

artículo científico publicado en 2019

Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment

artículo científico publicado en 2017

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method

scientific article published on 01 April 2019

Active vs. spectator modes in nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state

artículo científico publicado en 2018

Adsorption of methylene blue and its N-demethylated derivatives on the (111) face of coinage metals: The importance of dispersion interactions

artículo científico publicado en 2017

An ab initio based full-dimensional potential energy surface for OH + O2⇄ HO3 and low-lying vibrational levels of HO3

artículo científico publicado en 2019

Autodetachment from Vibrationally Excited Vinylidene Anions

artículo científico publicado en 2018

Bond dissociation energy of Au2 +: A guided ion beam and theoretical investigation

scientific article published on 01 May 2019

Capture of SO3 isomers in the oxidation of sulfur monoxide with molecular oxygen

artículo científico publicado en 2018

Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry A

artículo científico publicado en 2020

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

artículo científico publicado en 2018

Communication: Fingerprints of reaction mechanisms in product distributions: Eley-Rideal-type reactions between D and CD3/Cu(111)

artículo científico publicado en 2018

Competition between Proton Transfer and Proton Isomerization in the N2 + HOC+ Reaction on an Ab Initio-Based Global Potential Energy Surface

scientific article published on 13 June 2019

Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies

artículo científico publicado en 2017

Considering "Physical Insights" in Theoretical Studies of Gas Phase Processes

artículo científico publicado en 2017

Constructing High-Dimensional Neural Network Potential Energy Surfaces for Gas–Surface Scattering and Reactions

Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections

artículo científico publicado en 2017

Control of chemical reactivity by transition-state and beyond

scientific article published on 13 April 2016

Correction to "Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics".

artículo científico publicado en 2017

Correction to Differential Cross Sections for State-to-State Collisions of NO(v = 10) in Near-Copropagating Beams

scientific article published on 12 November 2019

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

Corrections to “Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies”

artículo científico publicado en 2019

Differential Cross Sections for State-to-State Collisions of NO( v = 10) in Near-Copropagating Beams

artículo científico publicado en 2019

Diffraction of CH4 from a Metal Surface

artículo científico publicado en 2019

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics

article

Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies

artículo científico publicado en 2019

Dissociative Chemisorption of O2 on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface.

artículo científico publicado en 2018

Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface

artículo científico publicado en 2017

Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.

artículo científico publicado en 2017

Dynamical interference in the vibronic bond breaking reaction of HCO

scientific article published on 04 January 2019

Dynamics in reactions on metal surfaces: A theoretical perspective

scientific article published on 01 May 2019

Dynamics of transient species via anion photodetachment.

artículo científico publicado en 2017

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

artículo científico publicado en 2017

Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S0, S1, and T1 States

scientific article published on 16 June 2021

Encoding of vinylidene isomerization in its anion photoelectron spectrum

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

Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium

artículo científico publicado en 2017

Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

artículo científico publicado en 2020

Extending the Representation of Multistate Coupled Potential Energy Surfaces To Include Properties Operators Using Neural Networks: Application to the 1,21A States of Ammonia

scientific article published on 05 December 2019

Fermi resonance controlled product branching in the H + HOD reaction

artículo científico publicado en 2018

Final State Resolved Quantum Predissociation Dynamics of SO2(C̃1B2) and Its Isotopomers via a Crossing with a Singlet Repulsive State.

artículo científico publicado en 2017

First-principles C band absorption spectra of SO2 and its isotopologues

artículo científico publicado en 2017

First-principles dynamics of collisional intersystem crossing: resonance enhanced quenching of C(1D) by N2

artículo científico publicado en 2019

Following the microscopic pathway to adsorption through chemisorption and physisorption wells

scientific article published on 01 September 2020

Full-Dimensional Potential Energy Surface for Ro-vibrationally Inelastic Scattering between H2 Molecules

artículo científico publicado en 2021

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(AΣ) by H

artículo científico publicado en 2021

Globally Accurate Full-Dimensional Potential Energy Surface for H2 + HCl Inelastic Scattering

scientific article published on 17 July 2019

High-Dimensional Atomistic Neural Network Potentials for Molecule-Surface Interactions: HCl Scattering from Au(111).

artículo científico publicado en 2017

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

artículo científico publicado en 2020

Highly Localized SERS Measurements Using Single Silicon Nanowires Decorated with DNA Origami-Based SERS Probe

artículo científico publicado en 2019

Hot electron effects during reactive scattering of H2 from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature

artículo científico publicado en 2019

Hot-electron effects during reactive scattering of H from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

artículo científico publicado en 2018

Influence of Renner–Teller Coupling between Electronic States on H + CO Inelastic Scattering

scientific article published on 31 July 2018

Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol

scientific article published on 19 December 2019

Isotope-selective chemistry in the Be+(2S1/2) + HOD → BeOD+/BeOH+ + H/D reaction

artículo científico publicado en 2019

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

artículo científico publicado en 2017

Low temperature rates for key steps of interstellar gas-phase water formation.

artículo científico publicado en 2018

Machine Learning

artículo científico publicado en 2018

Machine Learning

artículo científico publicado en 2018

Machine Learning

artículo científico publicado en 2018

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

artículo científico publicado en 2020

Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde

artículo científico publicado en 2020

Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections

artículo científico publicado en 2019

New Perspectives on CO2–Pt(111) Interaction with a High-Dimensional Neural Network Potential Energy Surface

artículo científico publicado en 2020

Non-Adiabatic Effects on Excited States of Vinylidene Observed with Slow Photoelectron Velocity-Map Imaging.

artículo científico publicado en 2016

Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 32A(3px) Rydberg State: A Nine-Dimensional Quantum Study

article

Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study

artículo científico publicado en 2017

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

artículo científico publicado en 2016

On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description

artículo científico publicado en 2020

Optical Control of Reactions between Water and Laser-Cooled Be+ Ions

artículo científico publicado en 2018

Origin of Thermal and Hyperthermal CO2 from CO Oxidation on Pt Surfaces: The Role of Post-Transition-State Dynamics, Active Sites, and Chemisorbed CO2

artículo científico publicado en 2019

Origin of the "odd" behavior in the ultraviolet photochemistry of ozone

artículo científico publicado en 2020

Photoabsorption Assignments for the C̃1B2 ← X̃1A1 Vibronic Transitions of SO2, Using New Ab Initio Potential Energy and Transition Dipole Surfaces

artículo científico publicado en 2017

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

scientific article published on 30 May 2019

Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions

artículo científico publicado en 2018

Potential energy surface stationary points and dynamics of the F- + CH3I double inversion mechanism

artículo científico publicado en 2017

Quantum Stereodynamics of H2 Scattering from Co(0001): Influence of Reaction Channels

artículo científico publicado en 2019

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

Quantum dynamics of ClH2O- photodetachment: Isotope effect and impact of anion vibrational excitation.

artículo científico publicado en 2018

Reactive and Nonreactive Scattering of HCl from Au(111): An Ab Initio Molecular Dynamics Study

artículo científico publicado en 2019

Representation of Diabatic Potential Energy Matrices for Multiconfiguration Time-Dependent Hartree Treatments of High-Dimensional Nonadiabatic Photodissociation Dynamics

artículo científico publicado en 2022

Representation of coupled adiabatic potential energy surfaces using neural network based quasi-diabatic Hamiltonians: 1,2 2A′ states of LiFH

scientific article published on 07 December 2018

Representing Global Reactive Potential Energy Surfaces Using Gaussian Processes.

artículo científico publicado en 2017

Rotational excitation of the interstellar NH2 radical by H2.

artículo científico publicado en 2017

Selective hydrogenation of 1,3-butadiene catalyzed by a single Pd atom anchored on graphene: the importance of dynamics

artículo científico publicado en 2018

Signatures of a Conical Intersection in Adiabatic Dissociation on the Ground Electronic State.

artículo científico publicado en 2018

Single atom detachment from Cu clusters, and diffusion and trapping on CeO2(111): implications in Ostwald ripening and atomic redispersion

scientific article published on 01 September 2018

Spectroscopic identification of the •SSNO isomers

artículo científico publicado en 2020

State-to-state mode specificity in H + DOH(νOH = 1) → HD + OH(ν2 = 0) reaction: vibrational non-adiabaticity or local-mode excitation?

artículo científico publicado en 2017

Statistical quantum mechanical approach to diatom-diatom capture dynamics and application to ultracold KRb + KRb reaction

scientific article published on 01 June 2020

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

scientific article published on 09 July 2019

Stretching vibration is a spectator in nucleophilic substitution.

artículo científico publicado en 2018

Surprising behaviors in the temperature dependent kinetics of diatomic interhalogens with anions and cations.

artículo científico publicado en 2017

Temperature and Pressure Dependences of the Reactions of Fe+ with Methyl Halides CH3X (X = Cl, Br, I): Experiments and Kinetic Modeling Results.

artículo científico publicado en 2017

The JPC Periodic Table

scientific article published on 01 July 2019

The JPC Periodic Table

article by George C. Schatz et al published 1 July 2019 in Journal of Physical Chemistry A

The near-UV absorber OSSO and its isomers.

artículo científico publicado en 2018

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

Time-independent quantum theory on vibrational inelastic scattering between atoms and open-shell diatomic molecules: Applications to NO + Ar and NO + H scattering

artículo científico publicado en 2020

Unexpected Indirect Dynamics in Base-Induced Elimination

artículo científico publicado en 2019

Up to a Sign. The Insidious Effects of Energetically Inaccessible Conical Intersections on Unimolecular Reactions

scientific article published on 01 February 2019

Viewpoint: New Physical Insights from Kinetics Studies

artículo científico publicado en 2019

Virtual Issue on Combustion Chemistry

artículo científico publicado en 2020

Lista de obras de Hua Guo

A Global Full-Dimensional Potential Energy Surface for the K2Rb2 Complex and Its Lifetime

A Quasi-Diabatic Representation of the 1,21A States of Methylamine

Ab Initio Molecular Dynamics Study of Dissociative Chemisorption and Scattering of CO2 on Ni(100): Reactivity, Energy Transfer, Steering Dynamics, and Lattice Effects

Ab initio molecular dynamics study of the Eley-Rideal reaction of H + Cl-Au(111) → HCl + Au(111): Impact of energy dissipation to surface phonons and electron-hole pairs.

Absorption Spectra of Acetylene, Vinylidene, and Their Deuterated Isotopologues on Ab Initio Potential Energy and Dipole Moment Surfaces

Accurate Determination of Tunneling-Affected Rate Coefficients: Theory Assessing Experiment

Accurate characterization of the lowest triplet potential energy surface of SO2 with a coupled cluster method

Active vs. spectator modes in nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state

Adsorption of methylene blue and its N-demethylated derivatives on the (111) face of coinage metals: The importance of dispersion interactions

An ab initio based full-dimensional potential energy surface for OH + O2⇄ HO3 and low-lying vibrational levels of HO3

Autodetachment from Vibrationally Excited Vinylidene Anions

Bond dissociation energy of Au2 +: A guided ion beam and theoretical investigation

Capture of SO3 isomers in the oxidation of sulfur monoxide with molecular oxygen

Characteristics of Impactful Computational Contributions to The Journal of Physical Chemistry A

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

Communication: Fingerprints of reaction mechanisms in product distributions: Eley-Rideal-type reactions between D and CD3/Cu(111)

Competition between Proton Transfer and Proton Isomerization in the N2 + HOC+ Reaction on an Ab Initio-Based Global Potential Energy Surface

Competition between the H- and D-atom transfer channels in the H2O+ + HD reaction: reduced-dimensional quantum and quasi-classical studies

Considering "Physical Insights" in Theoretical Studies of Gas Phase Processes

Constructing High-Dimensional Neural Network Potential Energy Surfaces for Gas–Surface Scattering and Reactions

Constructive and Destructive Interference in Nonadiabatic Tunneling via Conical Intersections

Control of chemical reactivity by transition-state and beyond

Correction to "Rate Coefficients of the HCl + OH → Cl + H2O Reaction from Ring Polymer Molecular Dynamics".

Correction to Differential Cross Sections for State-to-State Collisions of NO(v = 10) in Near-Copropagating Beams

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

Corrections to “Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies”

Differential Cross Sections for State-to-State Collisions of NO( v = 10) in Near-Copropagating Beams

Diffraction of CH4 from a Metal Surface

Dissection of the multichannel reaction of acetylene with atomic oxygen: from the global potential energy surface to rate coefficients and branching dynamics

Dissociative Chemisorption of Methane on Stepped Ir(332) Surface: Density Functional Theory and Ab Initio Molecular Dynamics Studies

Dissociative Chemisorption of O2 on Al(111): Dynamics on a Correlated Wave-Function-Based Potential Energy Surface.

Dissociative chemisorption of methane on Ni(111) using a chemically accurate fifteen dimensional potential energy surface

Dynamic mapping of conical intersection seams: A general method for incorporating the geometric phase in adiabatic dynamics in polyatomic systems.

Dynamical interference in the vibronic bond breaking reaction of HCO

Dynamics in reactions on metal surfaces: A theoretical perspective

Dynamics of transient species via anion photodetachment.

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

Enabling a Unified Description of Both Internal Conversion and Intersystem Crossing in Formaldehyde: A Global Coupled Quasi-Diabatic Hamiltonian for Its S<sub>0</sub>, S<sub>1</sub>, and T<sub>1</sub> States

Encoding of vinylidene isomerization in its anion photoelectron spectrum

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

Experimental and theoretical studies of the reactions of ground-state sulfur atoms with hydrogen and deuterium

Exploring reactivity and product formation in N(4S) collisions with pristine and defected graphene with direct dynamics simulations

Extending the Representation of Multistate Coupled Potential Energy Surfaces To Include Properties Operators Using Neural Networks: Application to the 1,21A States of Ammonia

Fermi resonance controlled product branching in the H + HOD reaction

Final State Resolved Quantum Predissociation Dynamics of SO2(C̃1B2) and Its Isotopomers via a Crossing with a Singlet Repulsive State.

First-principles C band absorption spectra of SO2 and its isotopologues

First-principles dynamics of collisional intersystem crossing: resonance enhanced quenching of C(1D) by N2

Following the microscopic pathway to adsorption through chemisorption and physisorption wells

Full-Dimensional Potential Energy Surface for Ro-vibrationally Inelastic Scattering between H<sub>2</sub> Molecules

Full-dimensional quantum stereodynamics of the non-adiabatic quenching of OH(AΣ) by H

Globally Accurate Full-Dimensional Potential Energy Surface for H2 + HCl Inelastic Scattering

High-Dimensional Atomistic Neural Network Potentials for Molecule-Surface Interactions: HCl Scattering from Au(111).

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

Highly Localized SERS Measurements Using Single Silicon Nanowires Decorated with DNA Origami-Based SERS Probe

Hot electron effects during reactive scattering of H2 from Ag(111): assessing the sensitivity to initial conditions, coupling magnitude, and electronic temperature

Hot-electron effects during reactive scattering of H from Ag(111): the interplay between mode-specific electronic friction and the potential energy landscape

Influence of Renner–Teller Coupling between Electronic States on H + CO Inelastic Scattering

Insights into the Mechanism of Nonadiabatic Photodissociation from Product Vibrational Distributions. The Remarkable Case of Phenol

Isotope-selective chemistry in the Be+(2S1/2) + HOD → BeOD+/BeOH+ + H/D reaction

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

Low temperature rates for key steps of interstellar gas-phase water formation.

Machine Learning

Machine Learning

Machine Learning

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

Neural Network Based Quasi-diabatic Representation for S0 and S1 States of Formaldehyde

Neural network based quasi-diabatic Hamiltonians with symmetry adaptation and a correct description of conical intersections

New Perspectives on CO2–Pt(111) Interaction with a High-Dimensional Neural Network Potential Energy Surface

Non-Adiabatic Effects on Excited States of Vinylidene Observed with Slow Photoelectron Velocity-Map Imaging.

Nonadiabatic Dynamics in Photodissociation of Hydroxymethyl in the 32A(3px) Rydberg State: A Nine-Dimensional Quantum Study

Nonadiabatic photodissociation dynamics of the hydroxymethyl radical via the 22A(3s) Rydberg state: A four-dimensional quantum study

On the incorporation of the geometric phase in general single potential energy surface dynamics: A removable approximation to ab initio data.

On the nonadiabatic collisional quenching of OH(A) by H2: a four coupled quasi-diabatic state description

Optical Control of Reactions between Water and Laser-Cooled Be+ Ions

Origin of Thermal and Hyperthermal CO2 from CO Oxidation on Pt Surfaces: The Role of Post-Transition-State Dynamics, Active Sites, and Chemisorbed CO2

Origin of the "odd" behavior in the ultraviolet photochemistry of ozone

Photoabsorption Assignments for the C̃1B2 ← X̃1A1 Vibronic Transitions of SO2, Using New Ab Initio Potential Energy and Transition Dipole Surfaces

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

Plasmonic Hot-Carrier-Mediated Tunable Photochemical Reactions