List of works - Ricardo Gargano

4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra

A combined crossed molecular beams and theoretical study of the reaction CN+C2H4

scientific article published in March 2015

A computational investigation of the multiple channels of the NF2 + F reaction

scientific article published in December 2009

A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu.

scientific article

A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function.

scientific article published on 9 May 2017

Ab Initio correlated all electron Dirac-Fock calculations for eka-francium fluoride (E119F)

Accurate spectroscopic properties by diffusion quantum Monte Carlo calculations

scientific article published on 30 July 2020

Alternative analytical forms to model diatomic systems based on the deformed exponential function

scientific article

An Extensive Theoretical Study for the CN + C2H4 Reaction

scientific article published in June 2012

BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals

scientific article published on 27 April 2019

CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation

scientific article published on 14 February 2019

Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T)

scientific article published on 28 May 2020

Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles

scientific article published on 14 February 2017

Concentration effects on intrachain polaron recombination in conjugated polymers.

scientific article

Correction to: Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian

scientific article published in 2022

Coupled-cluster based basis sets for valence correlation calculations

scientific article published in March 2016

Critical temperature and products of intrachain polaron recombination in conjugated polymers

scientific article published on 01 August 2014

Dynamical Study of Impurity Effects on Bipolaron–Bipolaron and Bipolaron–Polaron Scattering in Conjugated Polymers ⬇️

scientific article published on September 11, 2013

Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases

scientific article published on 24 April 2019

Erratum to: Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles

scientific article published on 01 April 2017

Erratum: "Coupled-cluster based basis sets for valence correlation calculations" [J. Chem. Phys. 144, 104106 (2016)]

scientific article published on 01 July 2016

Exciton dissociation and charge carrier recombination processes in organic semiconductors

scientific article published on 01 December 2011

Fully relativistic rovibrational energies and spectroscopic constants of the lowest X:(1)0(+)g, A':(1)2( u ), A:(1)1 ( u ), B':(1)0(-)u and B:(1)0(+)u states of molecular chlorine

scientific article

Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian

scientific article published in 2021

Impact of the Electron-Phonon Interactions on the Polaron Dynamics in Graphene Nanoribbons

scientific article published on 14 April 2016

Impurity effects on polaron-exciton formation in conjugated polymers.

scientific article

Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

scientific article published on 01 October 2006

Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction

scientific article published on 02 July 2018

Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study

scientific article published on 09 January 2019

Molecular dynamics investigation of charge carrier density influence over mobility in conjugated polymers.

scientific article published in December 2009

On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

scientific article published on 18 January 2018

Polaron Properties in Armchair Graphene Nanoribbons

scientific article published on 08 March 2016

Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction.

scientific article

Quantum Monte Carlo with density matrix: potential energy curve derived properties

scientific article published on 7 March 2017

Quantum isotope effects on the H+Li2 reaction

scientific article published on 13 March 2017

Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular astatine (At2)

scientific article published on 26 August 2020

Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular bromine (Br2)

scientific article published on 19 May 2014

Rovibrational energies and spectroscopic constants for H2O-Ng complexes.

scientific article published on 26 November 2014

Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers

scientific article published on 18 June 2014

Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds

scientific article published on 13 January 2018

Spectroscopy, lifetime, and charge-displacement of the methanol-noble gas complexes: An integrated experimental-theoretical investigation

scientific article published on 10 October 2020

Structure and electronic properties of azadirachtin

scientific article published on 9 February 2014

The H + Li2 bimolecular exchange reaction: dynamical and kinetical properties at J = 0

scientific article published on 01 April 2012

The interaction of CCl4 with Ng (Ng = He, Ne, Ar), O2, D2O and ND3: rovibrational energies, spectroscopic constants and theoretical calculations

scientific article published on 21 February 2017

Theoretical Investigation on HO-Ng (He, Ne, Ar, Kr, Xe, and Rn) Complexes Suitable for Stereodynamics: Interactions and Thermal Chiral Rate Consequences

Theoretical study of CH4-CH4, CHF3-CH4, CH4-H2O, and CHF3-H2O dimers

scientific article published in December 2009

Theoretical temperature dependence of the charge-carrier mobility in semiconducting polymers

scientific article published on 01 December 2009

Thermal rate constant calculation of the NF + F reactive system multiple arrangements

scientific article published on 06 July 2011

Vibrational and electronic structure analysis of a carbon dioxide interaction with functionalized single-walled carbon nanotubes.

scientific article published on 5 March 2013

List of works by Ricardo Gargano

4-Component correlated all-electron study on Eka-actinium Fluoride (E121F) including Gaunt interaction: Accurate analytical form, bonding and influence on rovibrational spectra

A combined crossed molecular beams and theoretical study of the reaction CN+C2H4

A computational investigation of the multiple channels of the NF2 + F reaction

A detailed reactive cross section study of X + Li2 → Li + LiX, with X = H, D, T, and Mu.

A novel analytical potential function for dicationic diatomic molecular systems based on deformed exponential function.

Ab Initio correlated all electron Dirac-Fock calculations for eka-francium fluoride (E119F)

Accurate spectroscopic properties by diffusion quantum Monte Carlo calculations

Alternative analytical forms to model diatomic systems based on the deformed exponential function

An Extensive Theoretical Study for the CN + C2H4 Reaction

BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals

CO2 adsorption in nitrogen-doped single-layered graphene quantum dots: a spectroscopic investigation

Computational analysis of vibrational frequencies and rovibrational spectroscopic constants of hydrogen sulfide dimer using MP2 and CCSD(T)

Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles

Concentration effects on intrachain polaron recombination in conjugated polymers.

Correction to: Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian

Coupled-cluster based basis sets for valence correlation calculations

Critical temperature and products of intrachain polaron recombination in conjugated polymers

Dynamical Study of Impurity Effects on Bipolaron–Bipolaron and Bipolaron–Polaron Scattering in Conjugated Polymers ⬇️

Dynamics and spectroscopy of van der Waals complexes composed of ammonia and noble gases

Erratum to: Computational study of Th4+ and Np4+ hydration and hydrolysis of Th4+ from first principles

Erratum: "Coupled-cluster based basis sets for valence correlation calculations" [J. Chem. Phys. 144, 104106 (2016)]

Exciton dissociation and charge carrier recombination processes in organic semiconductors

Fully relativistic rovibrational energies and spectroscopic constants of the lowest X:(1)0(+)g, A':(1)2( u ), A:(1)1 ( u ), B':(1)0(-)u and B:(1)0(+)u states of molecular chlorine

Fully relativistic study of polyatomic closed shell E121X3 (X = F, Cl, Br) molecules: effects of Gaunt interaction, relativistic effects and advantages of an exact-two component (X2C) hamiltonian

Impact of the Electron-Phonon Interactions on the Polaron Dynamics in Graphene Nanoribbons

Impurity effects on polaron-exciton formation in conjugated polymers.

Intermolecular interactions of H2S with rare gases from molecular beam scattering in the glory regime and from ab initio calculations

Krypton-methanol spectroscopic study: Assessment of the complexation dynamics and the role of the van der Waals interaction

Methanol, ethanol, propanol, and butanol adsorption on H-ZSM-5 zeolite: an ONIOM study

Molecular dynamics investigation of charge carrier density influence over mobility in conjugated polymers.

On the Angular Distribution of the H+Li2 Cross Sections: a Converged Time-Independent Quantum Scattering Study

Polaron Properties in Armchair Graphene Nanoribbons

Potential acetylcholinesterase inhibitors: molecular docking, molecular dynamics, and in silico prediction.

Quantum Monte Carlo with density matrix: potential energy curve derived properties

Quantum isotope effects on the H+Li2 reaction

Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular astatine (At2)

Relativistic four-component potential energy curves for the lowest 23 covalent states of molecular bromine (Br2)

Rovibrational energies and spectroscopic constants for H2O-Ng complexes.

Rovibrational energy and spectroscopic constant calculations of CH4⋯CH4, CH4⋯H2O, CH4⋯CHF3, and H2O⋯CHF3 dimers

Similarity search combined with docking and molecular dynamics for novel hAChE inhibitor scaffolds

Spectroscopy, lifetime, and charge-displacement of the methanol-noble gas complexes: An integrated experimental-theoretical investigation

Structure and electronic properties of azadirachtin

The H + Li2 bimolecular exchange reaction: dynamical and kinetical properties at J = 0

The interaction of CCl4 with Ng (Ng = He, Ne, Ar), O2, D2O and ND3: rovibrational energies, spectroscopic constants and theoretical calculations

Theoretical Investigation on HO-Ng (He, Ne, Ar, Kr, Xe, and Rn) Complexes Suitable for Stereodynamics: Interactions and Thermal Chiral Rate Consequences

Theoretical study of CH4-CH4, CHF3-CH4, CH4-H2O, and CHF3-H2O dimers

Theoretical temperature dependence of the charge-carrier mobility in semiconducting polymers

Thermal rate constant calculation of the NF + F reactive system multiple arrangements

Vibrational and electronic structure analysis of a carbon dioxide interaction with functionalized single-walled carbon nanotubes.