List of works - Octavio Roncero

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 detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H++H2→H2+H+ exchange reaction

article

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

A path-integral Monte Carlo study of a small cluster: The Ar trimer

scientific article published on 28 June 2010

A theoretical investigation on the spectrum of the Ar trimer for high rotational excitations

scientific article published on 21 April 2009

Ab initiopotential-energy surface for the reaction Ca+HCl→CaCl+H

scientific article published on 22 May 2005

Accurate Time-Dependent Wave Packet Calculations for the O(+) + H2 → OH(+) + H Ion-Molecule Reaction

scientific article published on 30 March 2015

Accurate Time-Dependent Wave Packet Study of the Li + H2+ Reaction and Its Isotopic Variants

scientific article published on 15 December 2011

Accurate time dependent wave packet calculations for the N + OH reaction.

scientific article published in September 2011

An accurate study of the dynamics of the C+OH reaction on the second excited 14A″ potential energy surface

article

An inversion technique for the calculation of embedding potentials.

scientific article published in November 2008

Collisional and photoinitiated reaction dynamics in the ground electronic state of Ca–HCl

scientific article published on 8 August 2005

Communication: Quantum Zeno-based control mechanism for molecular fragmentation.

scientific article

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

scientific article published on 7 September 2011

Competition between adiabatic and nonadiabatic fragmentation pathways in the unimolecular decay of the ArI2(B) van der Waals complex

scientific article published on 15 January 2005

Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments

scientific article published on 7 August 2006

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

Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system

scientific article published on 01 April 2008

Exchange and Inelastic OH+ + H Collisions on the Doublet and Quartet Electronic States

scientific article published on 13 August 2015

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

scientific article published on 15 September 2005

Formation and Destruction of SiS in Space

scientific article published on 20 July 2018

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

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

Nature of the guest-host interactions for dibromine in the T, P, and H clathrate cages

scientific article published in October 2017

On the dynamics of the H++D2(v=0,j=0)→HD+D+ reaction: A comparison between theory and experiment

article

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

Polarization of molecular angular momentum in the chemical reactions Li + HF and F + HD.

scientific article published in June 2013

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 and quasi-classical calculations for the S⁺ + H₂(v,j) → SH⁺(v',j') + H reactive collisions

scientific article published on 8 April 2016

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

scientific article published on 15 November 2005

Quantum mechanical calculations of state-to-state cross sections and rate constants for the F + DCl → Cl + DF reaction.

scientific article published in June 2015

Quantum stereodynamics of Li + HF reactive collisions: the role of reactants polarization on the differential cross section

scientific article published in 2011

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

scientific article published on 10 November 2004

Rotational predissociation of strongly anisotropic van der Waals complexes: The He-CO example

scientific article published in July 1987

State-to-state chemistry and rotational excitation of CH+ in photon-dominated regions

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

Time and frequency resolved dynamics of ArBr2.

scientific article

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

Transition-state spectroscopy of the photoinduced Ca + CH3F reaction. 3. Reaction following the local excitation to Ca(4s3d 1D).

scientific article

Wave packet calculations on nonadiabatic effects for the O(3P)+HF(1Σ+) reaction under hyperthermal conditions

scientific article published on 21 September 2012

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 Octavio Roncero

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 detailed quantum mechanical and quasiclassical trajectory study on the dynamics of the H++H2→H2+H+ exchange reaction

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

A path-integral Monte Carlo study of a small cluster: The Ar trimer

A theoretical investigation on the spectrum of the Ar trimer for high rotational excitations

Ab initiopotential-energy surface for the reaction Ca+HCl→CaCl+H

Accurate Time-Dependent Wave Packet Calculations for the O(+) + H2 → OH(+) + H Ion-Molecule Reaction

Accurate Time-Dependent Wave Packet Study of the Li + H2+ Reaction and Its Isotopic Variants

Accurate time dependent wave packet calculations for the N + OH reaction.

An accurate study of the dynamics of the C+OH reaction on the second excited 14A″ potential energy surface

An inversion technique for the calculation of embedding potentials.

Collisional and photoinitiated reaction dynamics in the ground electronic state of Ca–HCl

Communication: Quantum Zeno-based control mechanism for molecular fragmentation.

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

Competition between adiabatic and nonadiabatic fragmentation pathways in the unimolecular decay of the ArI2(B) van der Waals complex

Coordinate transformation methods to calculate state-to-state reaction probabilities with wave packet treatments

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

Exact, Born–Oppenheimer, and quantum-chemistry-like calculations in helium clusters doped with light molecules: The He2N2(X) system

Exchange and Inelastic OH+ + H Collisions on the Doublet and Quartet Electronic States

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

Formation and Destruction of SiS in Space

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

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

Nature of the guest-host interactions for dibromine in the T, P, and H clathrate cages

On the dynamics of the H++D2(v=0,j=0)→HD+D+ reaction: A comparison between theory and experiment

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

Polarization of molecular angular momentum in the chemical reactions Li + HF and F + HD.

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 and quasi-classical calculations for the S⁺ + H₂(v,j) → SH⁺(v',j') + H reactive collisions

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

Quantum mechanical calculations of state-to-state cross sections and rate constants for the F + DCl → Cl + DF reaction.

Quantum stereodynamics of Li + HF reactive collisions: the role of reactants polarization on the differential cross section

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

Rotational predissociation of strongly anisotropic van der Waals complexes: The He-CO example

State-to-state chemistry and rotational excitation of CH+ in photon-dominated regions

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

Time and frequency resolved dynamics of ArBr2.

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

Transition-state spectroscopy of the photoinduced Ca + CH3F reaction. 3. Reaction following the local excitation to Ca(4s3d 1D).

Wave packet calculations on nonadiabatic effects for the O(3P)+HF(1Σ+) reaction under hyperthermal conditions

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