Lista de obras - Ricardo Gargano - Dominio Público Uruguay

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

artículo científico publicado en 2015

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

artículo científico publicado en 2009

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

artículo científico publicado en 2014

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

artículo científico publicado en 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

artículo científico publicado en 2014

An Extensive Theoretical Study for the CN + C2H4 Reaction

artículo científico publicado en 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)

artículo científico publicado en 2020

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

artículo científico publicado en 2017

Concentration effects on intrachain polaron recombination in conjugated polymers.

artículo científico publicado en 2014

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

artículo científico publicado en 2022

Coupled-cluster based basis sets for valence correlation calculations

artículo científico publicado en 2016

Critical temperature and products of intrachain polaron recombination in conjugated polymers

artículo científico publicado en 2014

Dynamical study of impurity effects on bipolaron-bipolaron and bipolaron-polaron scattering in conjugated polymers

artículo científico publicado en 2013

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

artículo científico publicado en 2019

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

artículo científico publicado en 2017

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

artículo científico publicado en 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

artículo científico publicado en 2012

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

artículo científico publicado en 2021

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

artículo científico publicado en 2016

Impurity effects on polaron-exciton formation in conjugated polymers.

artículo científico publicado en 2013

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

artículo científico publicado en 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

artículo científico publicado en 2019

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

artículo científico publicado en 2009

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

artículo científico publicado en 2018

Polaron Properties in Armchair Graphene Nanoribbons

artículo científico publicado en 2016

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

artículo científico publicado en 2017

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

artículo científico publicado en 2017

Quantum isotope effects on the H+Li2 reaction

artículo científico publicado en 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.

artículo científico publicado en 2014

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

artículo científico publicado en 2014

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

artículo científico publicado en 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.

artículo científico publicado en 2014

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

artículo científico publicado en 2012

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

artículo científico publicado en 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

artículo científico publicado en 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

artículo científico publicado en 2011

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

artículo científico publicado en 2013

Lista de obras de 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.