Lista de obras - Alfredo Aguado - Dominio Público Uruguay

A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3+ → H3+ + H2 Reaction

artículo científico publicado en 2018

A comparative study of the Au + H₂, Au⁺ + H₂, and Au⁻ + H₂ systems: Potential energy surfaces and dynamics of reactive collisions

artículo científico publicado en 2015

A density-division embedding potential inversion technique

artículo científico publicado en 2009

A new accurate and full dimensional potential energy surface of H5+ based on a triatomics-in-molecules analytic functional form

artículo científico publicado en 2010

An inversion technique for the calculation of embedding potentials

artículo científico publicado en 2008

Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

artículo científico publicado en 2011

Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF−→OHF+e−

artículo científico publicado en 2006

Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br2 in Water Clusters

artículo científico publicado en 2015

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H++ D2and Li + HF Examples†

artículo científico publicado en 2009

Direct versus resonances mediated F+OH collisions on a new 3A″ potential energy surface

artículo científico publicado en 2004

Dynamically biased statistical model for the ortho/para conversion in the H2+H3+ → H3++ H2 reaction

artículo científico publicado en 2012

F+OH reactive collisions on new excited A″3 and A′3 potential-energy surfaces

artículo científico publicado en 2005

Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction.

artículo científico publicado en 2017

Full dimensional potential energy surface for the ground state of H4(+) system based on triatomic-in-molecules formalism

artículo científico publicado en 2013

Ionization fraction and the enhanced sulfur chemistry in Barnard 1 ⬇️

artículo científico publicado en 2016

Is the gas-phase OH+H2CO reaction a source of HCO in interstellar cold dark clouds? A kinetic, dynamic and modelling study.

artículo científico publicado en 2017

Low temperature reaction dynamics for CHOH + OH collisions on a new full dimensional potential energy surface

artículo científico publicado en 2018

Mechanism of molecular hydrogen dissociation on gold chains and clusters as model prototypes of nanostructures

artículo científico publicado en 2009

Non-adiabatic couplings and dynamics in proton transfer reactions of Hn (+) systems: Application to H2+H2 (+)→H+H3 (+) collisions.

artículo científico publicado en 2015

Nonadiabatic State-to-State Reactive Collisions among Open Shell Reactants with Conical Intersections: The OH(2Π) + F(2P) Example†

artículo científico publicado en 2010

Origin band of the first photoionizing transition of hydrogen isocyanide

artículo científico publicado en 2019

Photodetachment spectrum of OHF[sup −]: Three-dimensional study of the heavy–light–heavy resonances

artículo científico publicado en 2004

Photodissociation of HCN and HNC isomers in the 7-10 eV energy range

artículo científico publicado en 2016

Potential energy surface and reactive collisions for the Au+H2 system

artículo científico publicado en 2010

Quantum Effects on the D + H3+ → H2D+ + H Deuteration Reaction and Isotopic Variants

scientific article published on 07 October 2019

Quantum Roaming in the Complex-Forming Mechanism of the Reactions of OH with Formaldehyde and Methanol at Low Temperature and Zero Pressure: A Ring Polymer Molecular Dynamics Approach

artículo científico publicado en 2019

Quantum approaches for the insertion dynamics of the H++D2 and D++H2 reactive collisions

artículo científico publicado en 2005

Quantum stereodynamics of the F+OH(v, j) reactive collision on the 13A″ state

artículo científico publicado en 2004

The H(3) (+) rovibrational spectrum revisited with a global electronic potential energy surface

scientific article published on 01 August 2008

The He + H2+ → HeH+ + H reaction: ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments

artículo científico publicado en 2012

The Photodissociation of HCN and HNC: Effects on the HNC/HCN Abundance Ratio in the Interstellar Medium.

artículo científico publicado en 2017

Three states global fittings with improved long range: singlet and triplet states of H

scientific article published on 15 September 2020

Toward a realistic density functional theory potential energy surface for the H5+ cluster

artículo científico publicado en 2010

Trans-cis molecular photoswitching in interstellar Space ⬇️

artículo científico publicado en 2016

Transition state dynamics of OHF on several electronic states: Photodetachment spectrum of OHF− and conical intersections

artículo científico publicado en 2004

Zero- and high-pressure mechanisms in the complex forming reactions of OH with methanol and formaldehyde at low temperatures

artículo científico publicado en 2019

Lista de obras de Alfredo Aguado

A Ring Polymer Molecular Dynamics Approach to Study the Transition between Statistical and Direct Mechanisms in the H2 + H3+ → H3+ + H2 Reaction

A comparative study of the Au + H₂, Au⁺ + H₂, and Au⁻ + H₂ systems: Potential energy surfaces and dynamics of reactive collisions

A density-division embedding potential inversion technique

A new accurate and full dimensional potential energy surface of H5+ based on a triatomics-in-molecules analytic functional form

An inversion technique for the calculation of embedding potentials

Communication: Theoretical exploration of Au++H2, D2, and HD reactive collisions

Coupled diabatic potential energy surfaces for studying the nonadiabatic dynamics at conical intersections in angular resolved photodetachment simulations of OHF−→OHF+e−

Density-Difference-Driven Optimized Embedding Potential Method To Study the Spectroscopy of Br2 in Water Clusters

Differential Cross Sections and Product Rotational Polarization in A + BC Reactions Using Wave Packet Methods: H++ D2and Li + HF Examples†

Direct versus resonances mediated F+OH collisions on a new 3A″ potential energy surface

Dynamically biased statistical model for the ortho/para conversion in the H2+H3+ → H3++ H2 reaction

F+OH reactive collisions on new excited A″3 and A′3 potential-energy surfaces

Full dimensional potential energy surface and low temperature dynamics of the H2CO + OH → HCO + H2O reaction.

Full dimensional potential energy surface for the ground state of H4(+) system based on triatomic-in-molecules formalism

Ionization fraction and the enhanced sulfur chemistry in Barnard 1 ⬇️

Is the gas-phase OH+H2CO reaction a source of HCO in interstellar cold dark clouds? A kinetic, dynamic and modelling study.

Low temperature reaction dynamics for CHOH + OH collisions on a new full dimensional potential energy surface

Mechanism of molecular hydrogen dissociation on gold chains and clusters as model prototypes of nanostructures

Non-adiabatic couplings and dynamics in proton transfer reactions of Hn (+) systems: Application to H2+H2 (+)→H+H3 (+) collisions.

Nonadiabatic State-to-State Reactive Collisions among Open Shell Reactants with Conical Intersections: The OH(2Π) + F(2P) Example†

Origin band of the first photoionizing transition of hydrogen isocyanide

Photodetachment spectrum of OHF[sup −]: Three-dimensional study of the heavy–light–heavy resonances

Photodissociation of HCN and HNC isomers in the 7-10 eV energy range

Potential energy surface and reactive collisions for the Au+H2 system

Quantum Effects on the D + H3+ → H2D+ + H Deuteration Reaction and Isotopic Variants

Quantum Roaming in the Complex-Forming Mechanism of the Reactions of OH with Formaldehyde and Methanol at Low Temperature and Zero Pressure: A Ring Polymer Molecular Dynamics Approach

Quantum approaches for the insertion dynamics of the H++D2 and D++H2 reactive collisions

Quantum stereodynamics of the F+OH(v, j) reactive collision on the 13A″ state

The H(3) (+) rovibrational spectrum revisited with a global electronic potential energy surface

The He + H2+ → HeH+ + H reaction: ab initio studies of the potential energy surface, benchmark time-independent quantum dynamics in an extended energy range and comparison with experiments

The Photodissociation of HCN and HNC: Effects on the HNC/HCN Abundance Ratio in the Interstellar Medium.

Three states global fittings with improved long range: singlet and triplet states of H

Toward a realistic density functional theory potential energy surface for the H5+ cluster

Trans-cis molecular photoswitching in interstellar Space ⬇️

Transition state dynamics of OHF on several electronic states: Photodetachment spectrum of OHF− and conical intersections

Zero- and high-pressure mechanisms in the complex forming reactions of OH with methanol and formaldehyde at low temperatures