Works by Gargano, Ricardo

Results: 59

Evaluation of the Ability of Wasp Venom Bioinspired Peptides (Fraternine‐10 and Octovespin) in the Disaggregation and Anti‐Aggregation of Amyloid‐β Fibrils.

Published in:

Proteins, 2025, v. 93, n. 7, p. 1257, doi. 10.1002/prot.26806

By:

de Oliveira Só, Yuri Alves;
Costa, Caio Vinícius Sousa;
Camargo, Luana Cristina;
Veras, Letícia Germino;
Júnior, Luiz Antônio Ribeiro;
Mortari, Márcia Renata;
Gargano, Ricardo

Publication type:

Article

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

Published in:

Scientific Reports, 2018, v. 8, n. 1, p. 1, doi. 10.1038/s41598-018-19233-0

By:

Vila, Henrique Vieira Rivera;
Ribeiro, Luiz Antônio;
Macedo, Luiz Guilherme Machado de;
Gargano, Ricardo

Publication type:

Article

BN adamantane isomers: an optical absorption spectrum study.

Published in:

Applied Physics A: Materials Science & Processing, 2021, v. 127, n. 1, p. 1, doi. 10.1007/s00339-020-04229-3

By:

Miranda, Wilson D. S. Alves;
Moreira, Edvan;
Tavares, Marcio S.;
Coutinho, Samir S.;
Gargano, Ricardo;
Azevedo, David L.

Publication type:

Article

H 2 O 2 –Ng dynamics predictions using an accurate potential energy surface.

Published in:

Molecular Physics, 2016, v. 114, n. 3/4, p. 440, doi. 10.1080/00268976.2015.1078507

By:

Leal, Luciano A.;
da Cunha, Wiliam F.;
Roncaratti, Luiz F.;
Silva, Geraldo M. e;
Gargano, Ricardo

Publication type:

Article

Computational modeling of the Nb4-CO chemisorption process.

Published in:

Journal of Molecular Modeling, 2024, v. 30, n. 12, p. 1, doi. 10.1007/s00894-024-06215-5

By:

Costa, Caio Vinícius Sousa;
de Souza Barbosa, Leonardo;
Gargano, Ricardo;
Azevedo, David Lima

Publication type:

Article

Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular I2- anion including breit interactions.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 7, p. 1, doi. 10.1007/s00894-023-05564-x

By:

de Macedo, Luiz Guilherme Machado;
de Castro Vieira, Yasmin Celen;
de Oliveira, Rhuiago Mendes;
Gargano, Ricardo

Publication type:

Article

Electronic and dynamical properties of non-covalent diatomic aggregates formed by He with neutral and ionic Li and Be.

Published in:

Journal of Molecular Modeling, 2023, v. 29, n. 6, p. 1, doi. 10.1007/s00894-023-05512-9

By:

de Jesus, Guilherme Carlos Carvalho;
Costa, Caio Vinícius Sousa;
de Macedo, Luiz Guilherme Machado;
de Oliveira Neto, Pedro Henrique;
Pirani, Fernando;
Gargano, Ricardo

Publication type:

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.

Published in:

2022

By:

Sena Pinheiro, Alan;
Gargano, Ricardo;
dos Santos, Paulo Henrique Gomes;
de Macedo, Luiz Guilherme Machado

Publication type:

Correction Notice

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.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 9, p. 1, doi. 10.1007/s00894-021-04861-7

By:

Pinheiro, Alan Sena;
Gargano, Ricardo;
Santos, Paulo Henrique Gomes dos;
de Macedo, Luiz Guilherme Machado

Publication type:

Article

Accurate acid dissociation constant (pKa) calculation for the sulfachloropyridazine and similar molecules.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04851-9

By:

Carvalho, Fernando Marques;
Só, Yuri Alves de Oliveira;
Wernik, Alessandra Sofia Kiametis;
Silva, Mônica de Abreu;
Gargano, Ricardo

Publication type:

Article

Relativistic four-component MRCISD+Q calculations of the six lowest valence states of molecular F2− anion including Breit interactions.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 8, p. 1, doi. 10.1007/s00894-021-04846-6

By:

de Macedo, Luiz Guilherme Machado;
Wanzeler, Heracles Pereira;
Dias, Gabriel Henrique Lange;
Gargano, Ricardo

Publication type:

Article

BTEX adsorption on TiO2 anatase and rutile surfaces: DFT functionals.

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4027-2

By:

dos Reis Vargas, Marcos;
de Castro, Elton A. S.;
Politi, José R. dos S.;
Gargano, Ricardo;
Martins, João B. L.

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 5, p. 1, doi. 10.1007/s00894-019-4023-6

By:

Sette, Camila D'Avila Braga;
da Cunha, Thiago Ferreira;
Kiametis, Alessandra Sofia;
Martins, João Batista Lopes;
Gargano, Ricardo

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 3, p. N.PAG, doi. 10.1007/s00894-019-3951-5

By:

de Oliveira Neto, Pedro H.;
Rodrigues, João P. C. C.;
de Sousa, Leonardo E.;
Gargano, Ricardo;
da Cunha, Wiliam F.

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2019, v. 25, n. 2, p. 1, doi. 10.1007/s00894-018-3894-2

By:

Costa, Rogério J.;
Castro, Elton A. S.;
Politi, José R. S.;
Gargano, Ricardo;
Martins, João B. L.

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2018, v. 24, n. 1, p. N.PAG, doi. 10.1007/s00894-017-3548-9

By:

Borges, Nadia Melo;
Sartori, Geraldo Rodrigues;
Ribeiro, Jean F. R.;
Rocha, Josmar R.;
Martins, João B. L.;
Montanari, Carlos A.;
Gargano, Ricardo

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 6, p. 1, doi. 10.1007/s00894-017-3339-3

By:

Machado, Daniel;
Silva, Rodrigo;
Oliveira, Ana;
Carvalho-Silva, Valter;
Gargano, Ricardo;
Ribeiro, Luciano;
Oliveira, Heibbe

Publication type:

Article

Quantum isotope effects on the H+Li2 reaction.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3289-9

By:

da Cunha, Thiago Ferreira;
Rivera Vila, Henrique Vieira;
Ferreira da Cunha, Wiliam;
de Macedo, Luiz Guilherme M.;
Gargano, Ricardo

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3272-5

By:

Bonfim, Víctor S.;
Borges, Nádia M.;
Martins, João B. L.;
Gargano, Ricardo;
Politi, José Roberto dos S.

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 4, p. 1, doi. 10.1007/s00894-017-3293-0

By:

Amador, Davi H. T.;
Sambrano, Julio R.;
Gargano, Ricardo;
de Macedo, Luiz Guilherme M.

Publication type:

Article

Computational study of Th and Np hydration and hydrolysis of Th from first principles.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3252-9

By:

Amador, Davi;
Sambrano, Julio;
Gargano, Ricardo;
Macedo, Luiz

Publication type:

Article

The interaction of CCl with Ng (Ng = He, Ne, Ar), O, DO and ND: rovibrational energies, spectroscopic constants and theoretical calculations.

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 3, p. 1, doi. 10.1007/s00894-017-3269-0

By:

Oliveira, Rhuiago;
Roncaratti, Luiz;
Macedo, Luiz;
Gargano, Ricardo

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2017, v. 23, n. 2, p. 1, doi. 10.1007/s00894-017-3228-9

By:

Kiametis, Alessandra;
Silva, Mônica;
Romeiro, Luiz;
Martins, João;
Gargano, Ricardo

Publication type:

Article

Rovibrational energies and spectroscopic constants for H2O−Ng complexes.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 12, p. 1, doi. 10.1007/s00894-014-2498-8

By:

da Cunha, Wiliam F.;
de Oliveira, Rhuiago Mendes;
Roncaratti, Luiz F.;
Martins, João B. L.;
e Silva, Geraldo M.;
Gargano, Ricardo

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2297-2

By:

Fonsêca, José;
Oliveira, Heibbe;
Cunha, Wiliam;
Gargano, Ricardo

Publication type:

Article

Rovibrational energy and spectroscopic constant calculations of CH ⋯ CH, CH ⋯ H O, CH ⋯ CHF, and H O ⋯ CHF dimers.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2298-1

By:

Cunha, Wiliam;
Gargano, Ricardo;
Garcia, Edgardo;
Politi, José;
Albernaz, Alessandra;
Martins, João

Publication type:

Article

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

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 7, p. 1, doi. 10.1007/s00894-014-2315-4

By:

Cunha, Wiliam;
Leal, Luciano;
Cunha, Thiago;
Silva, Geraldo;
Martins, João;
Gargano, Ricardo

Publication type:

Article

Structure and electronic properties of azadirachtin.

Published in:

Journal of Molecular Modeling, 2014, v. 20, n. 2, p. 1, doi. 10.1007/s00894-014-2084-0

By:

Castro, Elton;
Oliveira, Daniel;
Farias, Sergio;
Gargano, Ricardo;
Martins, João

Publication type:

Article

Fully relativistic rovibrational energies and spectroscopic constants of the lowest $$ {\text{X}}:(1)0_g^{ + } $$, A′:(1)2, A:(1)1, $$ {\text{B}}\prime :(1)0_u^{ - } $$ and $$ {\text{B}}:(1)0_u^{ + } $$ states of molecular chlorine.

Published in:

Journal of Molecular Modeling, 2012, v. 18, n. 9, p. 4343, doi. 10.1007/s00894-012-1429-9

By:

Machado, Daniel;
Silva, Valter;
Esteves, Cristiano;
Gargano, Ricardo;
Macedo, Luiz;
Mundim, Kleber;
Oliveira, Heibbe

Publication type:

Article

In Silico Comparative Analysis of Ivermectin and Nirmatrelvir Inhibitors Interacting with the SARS-CoV-2 Main Protease.

Published in:

Biomolecules (2218-273X), 2024, v. 14, n. 7, p. 755, doi. 10.3390/biom14070755

By:

de Oliveira Só, Yuri Alves;
Bezerra, Katyanna Sales;
Gargano, Ricardo;
Mendonça, Fabio L. L.;
Souto, Janeusa Trindade;
Fulco, Umberto L.;
Pereira Junior, Marcelo Lopes;
Junior, Luiz Antônio Ribeiro

Publication type:

Article

Hydrogen sulphide H2S and noble gases (Ng = He, Ne, Ar, Kr, Xe, Rn) complexes: A theoretical study of their dynamics, spectroscopy, and interactions.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 16, p. 1, doi. 10.1002/qua.26266

By:

Araujo Oliveira, Alan Leone;
Abreu Silva, Mônica;
Pirani, Fernando;
Macedo, Luiz Guilherme Machado;
Gargano, Ricardo

Publication type:

Article

Combining electronic properties and virtual screening for the development of new antioxidants: Trolox‐like compounds as application example.

Published in:

International Journal of Quantum Chemistry, 2020, v. 120, n. 11, p. 1, doi. 10.1002/qua.26194

By:

Oliveira Só, Yuri A.;
Abreu Silva, Mônica;
Carvalho, Fernando M.;
Kiametis, Alessandra S.;
Gargano, Ricardo

Publication type:

Article

A Detailed Study of Electronic and Dynamic Properties of Noble Gas–Oxygen Molecule Adducts.

Published in:

Molecules, 2022, v. 27, n. 21, p. 7409, doi. 10.3390/molecules27217409

By:

Costa, Caio Vinícius Sousa;
de Jesus, Guilherme Carlos Carvalho;
de Macedo, Luiz Guilherme Machado;
Pirani, Fernando;
Gargano, Ricardo

Publication type:

Article

A Spectroscopic Validation of the Improved Lennard–Jones Model.

Published in:

Molecules, 2021, v. 26, n. 13, p. 3906, doi. 10.3390/molecules26133906

By:

de Oliveira, Rhuiago Mendes;
Machado de Macedo, Luiz Guilherme;
da Cunha, Thiago Ferreira;
Pirani, Fernando;
Gargano, Ricardo

Publication type:

Article

Acetylcholinesterase inhibitors: Modeling potential candidates.

Published in:

International Journal of Quantum Chemistry, 2013, v. 113, n. 10, p. 1461, doi. 10.1002/qua.24341

By:

Kiametis, Alessandra S.;
Martins, João B. L.;
Romeiro, Luiz A. S.;
Gargano, Ricardo

Publication type:

Article

ONIOM study of dissociated hydrogen and water on ZnO surface.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3223, doi. 10.1002/qua.24147

By:

Martins, João B. L.;
Taft, Carlton A.;
Longo, Elson;
de Castro, Elton A. S.;
da Cunha, Wiliam F.;
Politi, José R. S.;
Gargano, Ricardo

Publication type:

Article

Benzene-kaolinite interaction properties.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 16, p. 2828, doi. 10.1002/qua.24000

By:

Castro, Elton A. S.;
Gargano, Ricardo;
Martins, João B. L.

Publication type:

Article

Calculation of the H2+ rovibrational energies and spectroscopic constants in the 2 pπ, 3 dσ, 4 dσ, 4 fπ, 4 fσ, 5 gσ, and 6 iσ electronic states.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 3, p. 829, doi. 10.1002/qua.23070

By:

Vila, Henrique Vieira Rivera;
Leal, Luciano Almeida;
Fonseca, A. L. A.;
Gargano, Ricardo

Publication type:

Article

Theoretical study of tetrahydrofuran: Comparative investigation of spectroscopic and structural properties between gas and liquid phases.

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 12, p. 2914, doi. 10.1002/qua.22587

By:

Tunes da Silva, Larissa;
dos Santos Politi, José Roberto;
Gargano, Ricardo

Publication type:

Article

H

Published in:

International Journal of Quantum Chemistry, 2011, v. 111, n. 7/8, p. 1316, doi. 10.1002/qua.22528

By:

Kiametis, Alessandra S.;
Matheus, Thiago A. M.;
Fonseca, A. L. A.;
Silva, Geraldo Magela E;
Gargano, Ricardo

Publication type:

Article

Thermal rate coefficients calculation for the H+ + LiH reaction.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 11, p. 2024, doi. 10.1002/qua.22549

By:

Da Cunha, Wiliam Ferreira;
Barreto, Patricia R. P.;
Silva, Geraldo Magela E;
Martins, João B. L.;
Gargano, Ricardo

Publication type:

Article

Dynamical properties and thermal rate coefficients for the Na + HF reaction using genetic algorithm.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 5, p. 1070, doi. 10.1002/qua.22152

By:

Antunes, Adoniel W. S.;
Ferreira Da Cunha, Wiliam;
Magela E Silva, Geraldo;
Martins, João B. L.;
Gargano, Ricardo

Publication type:

Article

Theoretical investigation of carotenoid ultraviolet spectra.

Published in:

International Journal of Quantum Chemistry, 2009, v. 109, n. 4, p. 739, doi. 10.1002/qua.21845

By:

Martins, João B. L.;
Durães, Jussara A.;
Sales, Maria J. A.;
Vilela, Alessandra F. A.;
e Silva, Geraldo M.;
Gargano, Ricardo

Publication type:

Article

Quantum Monte Carlo and genetic algorithm study of the potential energy surface of the H<STACK>+5</STACK> molecule.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2318, doi. 10.1002/qua.21599

By:

e Silva, Geraldo M.;
Gargano, Ricardo;
da Silva, Washington B.;
Roncaratti, Luiz F.;
Acioli, Paulo H.

Publication type:

Article

Quantum reactive study of a potential energy surface obtained via genetic algorithm.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2306, doi. 10.1002/qua.21619

By:

Salviano, Lucas R.;
Silva, Geraldo M. E;
Martins, João B. L.;
Gargano, Ricardo

Publication type:

Article

Chain length effects on nonlinear excitation transitions in trans-polyacetylene.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2507, doi. 10.1002/qua.21649

By:

de Oliveira Neto, Pedro Henrique;
da Cunha, Wiliam Ferreira;
Gargano, Ricardo;
e Silva, Geraldo Magela

Publication type:

Article

Dynamics of photoexcitations with interchain coupling in conjugated polymers.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2442, doi. 10.1002/qua.21650

By:

de Oliveira Neto, Pedro Henrique;
da Cunha, Wiliam Ferreira;
Gargano, Ricardo;
e Silva, Geraldo Magela

Publication type:

Article

Molecular properties calculations using the q-integral method.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2540, doi. 10.1002/qua.21706

By:

de Oliveira, Heibbe C. B.;
Esteves, Cristiano S.;
Gargano, Ricardo;
Chaer Do Nascimento, Marco A.;
Malbouisson, Luiz A. C.;
Mundim, Kleber C.

Publication type:

Article

Rovibrational energies and spectroscopic constants of the H<STACK>2+</STACK> system in the electronic states 1Sσ, 7iσ, 5fπ, 5gπ, 6iπ, and 6iφ.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2398, doi. 10.1002/qua.21735

By:

Kiametis, Alessandra S.;
Vieira, Fábio M.;
Fonseca, A. L. A.;
e Silva, Geraldo M.;
Gargano, Ricardo

Publication type:

Article

Temperature effects on polaron stability in polyacetylene.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 13, p. 2448, doi. 10.1002/qua.21798

By:

da Cunha, Wiliam Ferreira;
de Oliveira Neto, Pedro Henrique;
Gargano, Ricardo;
Magela e Silva, Geraldo

Publication type:

Article