List of works - Alfredo Aguado

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

scientific article published on 10 April 2018

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

scientific article

A density-division embedding potential inversion technique

scientific article published in December 2009

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

scientific article published on 14 July 2010

An inversion technique for the calculation of embedding potentials

scientific article published in November 2008

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

scientific article published on 7 September 2011

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

scientific article published on 28 October 2006

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

scientific article published on 20 February 2015

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

scientific article published on 31 December 2009

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

scientific article published on 8 September 2004

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

scientific article published on 7 September 2012

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

scientific article published on 15 September 2005

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

scientific article published on 29 September 2017

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

scientific article published in November 2013

Ionization fraction and the enhanced sulfur chemistry in Barnard 1 ⬇️

scientific article (publication date: September 2016)

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

scientific article published on 14 November 2017

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

scientific article published on 8 October 2018

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

scientific article published in 2009

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

scientific article published on December 2015

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

scientific article published on 16 September 2010

Origin band of the first photoionizing transition of hydrogen isocyanide

scientific article published in 2019

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

scientific article published in 2004

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

scientific article published on April 2016

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

scientific article published on 21 January 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

scientific article published on 04 April 2019

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

scientific article published on 15 November 2005

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

scientific article published on 10 November 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

scientific article

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

scientific article

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

scientific article published in August 2010

Trans-cis molecular photoswitching in interstellar Space ⬇️

scientific article

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

scientific article published on 22 November 2004

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

scientific article published on 14 May 2019

List of works by 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