Works matching AU Dos Santos, Hélio F.

Results: 28

A DFT‐Based Protocol for Modeling the Structure and Reactivity of Gold(III) Complexes.

Published in:

Journal of Computational Chemistry, 2025, v. 46, n. 19, p. 1, doi. 10.1002/jcc.70179

By:

Cunha, Luana P. P.;
Pinto, Larissa P. N. M.;
Novato, Willian T. G.;
Dos Santos, Hélio F.;
Paschoal, Diego F. S.

Publication type:

Article

Supramolecular compounds of azo dyes derived from 1-phenylazo-2-naphthol and their nickel and copper complexes.

Published in:

Supramolecular Chemistry, 2015, v. 27, n. 1/2, p. 13, doi. 10.1080/10610278.2014.899598

By:

Ferreira, Gilson Rodrigues;
Marcial, Bruna Luana;
Garcia, Humberto Costa;
Faulstich, Fabiano R.L.;
Dos Santos, Hélio F.;
de Oliveira, Luiz Fernando C.

Publication type:

Article

Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds.

Published in:

Journal of Molecular Modeling, 2015, v. 21, n. 10, p. 1, doi. 10.1007/s00894-015-2812-0

By:

Yesylevskyy, S.;
Cardey, Bruno;
Kraszewski, S.;
Foley, Sarah;
Enescu, Mironel;
da Silva Jr., Antônio M.;
Dos Santos, Hélio F.;
Ramseyer, Christophe

Publication type:

Article

Nonlinear Optical and Spectroscopical Properties of Functionalized Oligoanilines.

Published in:

ChemistrySelect, 2021, v. 6, n. 4, p. 542, doi. 10.1002/slct.202004152

By:

De A. Machado, Ana E.;
Da Silva, Juliana A. B.;
De Almeida, Wagner B.;
Dos Santos, Hélio F.

Publication type:

Article

Ab initio conformational analysis of cyclooctane molecule.

Published in:

Journal of Computational Chemistry, 1998, v. 19, n. 5, p. 524, doi. 10.1002/(SICI)1096-987X(19980415)19:5<524::AID-JCC5>3.0.CO;2-O

By:

Rocha, Willian R.;
Pliego, Josefredo R.;
Resende, Stella M.;
Dos Santos, Hélio F.;
De Oliveira, Marcos A.;
De Almeida, Wagner B.

Publication type:

Article

1H NMR analysis of O-methyl-inositol isomers: a joint experimental and theoretical study.

Published in:

Magnetic Resonance in Chemistry, 2012, v. 50, n. 9, p. 608, doi. 10.1002/mrc.3848

By:

De Almeida, Mauro V.;
Couri, Mara Rubia C.;
De Assis, João Vitor;
Anconi, Cleber P. A.;
Dos Santos, Hélio F.;
De Almeida, Wagner B.

Publication type:

Article

Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift.

Published in:

Magnetochemistry, 2023, v. 9, n. 7, p. 172, doi. 10.3390/magnetochemistry9070172

By:

Gomes, Matheus G. R.;
De Souza, Andréa L. F.;
Dos Santos, Hélio F.;
De Almeida, Wagner B.;
Paschoal, Diego F. S.

Publication type:

Article

Predicting Pt-195 NMR Chemical Shift and ¹J(195Pt-31P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets.

Published in:

Magnetochemistry, 2021, v. 7, n. 11, p. 1, doi. 10.3390/magnetochemistry7110148

By:

e Silva, Joyce H. C.;
Dos Santos, Hélio F.;
Paschoal, Diego F. S.

Publication type:

Article

Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.

Published in:

Acta Crystallographica Section B: Structural Science, Crystal Engineering & Materials, 2015, v. 71, n. 4, p. 416, doi. 10.1107/S2052520615008859

By:

Souza, Talita Evelyn;
Rosa, Iara Maria Landre;
Legendre, Alexandre Oliveira;
Paschoal, Diego;
Maia, Lauro J. Q.;
Dos Santos, Hélio F.;
Martins, Felipe Terra;
Doriguetto, Antonio Carlos

Publication type:

Article

The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin.

Published in:

Journal of Computational Chemistry, 2012, v. 33, n. 29, p. 2292, doi. 10.1002/jcc.23061

By:

Paschoal, Diego;
Marcial, Bruna L.;
Lopes, Juliana Fedoce;
De Almeida, Wagner B.;
Dos Santos, Hélio F.

Publication type:

Article

Exploring clomiphene inclusion in β-cyclodextrin: a computational approach.

Published in:

Australian Journal of Chemistry, 2025, v. 78, n. 1, p. 1, doi. 10.1071/CH24150

By:

Dos Santos, Hélio F.;
Ávila, Eloah P.;
Anconi, Cleber P. A.

Publication type:

Article

Mechanism and Origin of Enantioselectivity in Bifunctional Squaramide‐Catalyzed α‐Thiolation of Azlactones.

Published in:

European Journal of Organic Chemistry, 2022, v. 2022, n. 22, p. 1, doi. 10.1002/ejoc.202200287

By:

Santos, Izabela A.;
de Castro, Pedro P.;
Dos Santos, Hélio F.;
Amarante, Giovanni W.

Publication type:

Article

Visible‐Light‐Enabled Dual‐Catalysis Approach to Stereoselective [2+2] Cycloaddition of Erlenmeyer‐Plöchl Azlactones.

Published in:

Asian Journal of Organic Chemistry, 2024, v. 13, n. 11, p. 1, doi. 10.1002/ajoc.202400271

By:

Marra, Isabella F. S.;
Silva, Larissa P.;
De Castro, Pedro P.;
Flores, Leonã S.;
De Oliveira, Kleber T.;
De Souza, Paulo E. N.;
Neto, Brenno A. D.;
Dos Santos, Hélio F.;
Amarante, Giovanni W.

Publication type:

Article

Revealing the chemical synergism in coloring tomatoes by Raman spectroscopy.

Published in:

Journal of Raman Spectroscopy, 2023, v. 54, n. 11, p. 1314, doi. 10.1002/jrs.6471

By:

Campos, Mariana T. C.;
Maia, Lenize F.;
Dos Santos, Hélio F.;
Edwards, Howell G. M.;
de Oliveira, Luiz F. C.

Publication type:

Article

A SERS investigation of antimicrobial adsorption on silver nanoparticles as mediated by surface modifiers.

Published in:

Journal of Raman Spectroscopy, 2017, v. 48, n. 6, p. 789, doi. 10.1002/jrs.5131

By:

Filgueiras, Aline Luciano;
Dutra, Tailine Mara Freire;
Paschoal, Diego;
Dos Santos, Hélio F.;
Sant'Ana, Antonio Carlos

Publication type:

Article

Quantum mechanical investigation of the tautomerism in the azo dye Sudan III.

Published in:

International Journal of Quantum Chemistry, 2000, v. 80, n. 4/5, p. 1076, doi. 10.1002/1097-461X(2000)80:4/5<1076::AID-QUA57>3.0.CO;2-R

By:

Dos Santos, Hélio F.;
De Oliveira, Luiz F. C.;
Dantas, Sócrates O.;
Santos, Paulo S.;
De Almeida, Wagner B.

Publication type:

Article

Analysis of Pleurotin binding to human thioredoxin reductase using docking and molecular dynamics simulation.

Published in:

Journal of Biomolecular Structure & Dynamics, 2023, v. 41, n. 12, p. 5646, doi. 10.1080/07391102.2022.2092553

By:

Quintanilha, Daniel B.;
Santos, Hélio F. Dos

Publication type:

Article

Antivirals virtual screening to SARS-CoV-2 non-structural proteins.

Published in:

Journal of Biomolecular Structure & Dynamics, 2022, v. 40, n. 19, p. 8989, doi. 10.1080/07391102.2021.1921033

By:

Nunes, Vinicius S.;
Paschoal, Diego F. S.;
Costa, Luiz Antônio S.;
Santos, Hélio F. Dos

Publication type:

Article

A Novel Hybrid of Chloroquine and Primaquine Linked by Gold(I): Multitarget and Multiphase Antiplasmodial Agent.

Published in:

ChemMedChem, 2021, v. 16, n. 4, p. 662, doi. 10.1002/cmdc.202000653

By:

Souza Pereira, Caroline;
Costa Quadros, Helenita;
Magalhaes Moreira, Diogo Rodrigo;
Castro, William;
Santos De Deus Da Silva, Romulo Ivisson;
Botelho Pereira Soares, Milena;
Fontinha, Diana;
Prudêncio, Miguel;
Schmitz, Vinicius;
Dos Santos, Hélio F.;
Gendrot, Mathieu;
Fonta, Isabelle;
Mosnier, Joel;
Pradines, Bruno;
Navarro, Maribel

Publication type:

Article

Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects.

Published in:

Journal of Molecular Modeling, 2021, v. 27, n. 11, p. 1, doi. 10.1007/s00894-021-04937-4

By:

de Almeida, Caroline A.;
Pinto, Larissa P. N. M.;
Dos Santos, Hélio F.;
Paschoal, Diego F. S.

Publication type:

Article

Intramolecular force field for carboxylate Pt(II)-complexes.

Published in:

Theoretical Chemistry Accounts: Theory, Computation, & Modeling, 2022, v. 141, n. 8, p. 1, doi. 10.1007/s00214-022-02901-w

By:

Paschoal, Diego F. S.;
Dos Santos, Hélio F.

Publication type:

Article

NLO-X (X = I-III): New Gaussian basis sets for prediction of linear and nonlinear electric properties.

Published in:

International Journal of Quantum Chemistry, 2014, v. 114, n. 12, p. 796, doi. 10.1002/qua.24678

By:

Paschoal, Diego;
Costa, Marcello F.;
Dos Santos, Hélio F.

Publication type:

Article

Prediction of conformational population of large cycloalkanes using ab initio correlated methods: Cycloundecane, cyclododecane, and cyclotridecane.

Published in:

International Journal of Quantum Chemistry, 2012, v. 112, n. 19, p. 3188, doi. 10.1002/qua.24119

By:

Dos Santos, Hélio F.;
Franco, Mauro L.;
Venâncio, Mateus F.;
Ferreira, Dalva E. C.;
Anconi, Cleber P. A.;
Rocha, Willian R.;
De Almeida, Wagner B.

Publication type:

Article

A promiscuous dicopper(II) system promoting the hydrolysis of bis(2,4-dinitrophenyl)phosphate: Gaining mechanistic insight by means of structural and spectroscopic DFT studies.

Published in:

International Journal of Quantum Chemistry, 2010, v. 110, n. 7, p. 1432, doi. 10.1002/qua.22334

By:

Rey, Nicolás A.;
Neves, Ademir;
de Almeida, Wagner B.;
Dos Santos, Hélio F.;
Costa, Luiz Antônio S.

Publication type:

Article

Ab initio reaction path for cisplatin interaction with L-cysteine and L-methionine.

Published in:

International Journal of Quantum Chemistry, 2008, v. 108, n. 2, p. 401, doi. 10.1002/qua.21494

By:

Da Silva, Valdilei José;
Costa, Luiz Antônio S.;
Dos Santos, Hélio F.

Publication type:

Article

Temperature-dependent conformational analysis of cyclononane: An ab initio study.

Published in:

International Journal of Quantum Chemistry, 2007, v. 107, n. 3, p. 545, doi. 10.1002/qua.21135

By:

Franco, Mauro L.;
Ferreira, Dalva E. C.;
Dos Santos, Hélio F.;
De Almeida, Wagner B.

Publication type:

Article

Kinetics and structural aspects of the cisplatin interactions with guanine: A quantum mechanical description.

Published in:

International Journal of Quantum Chemistry, 2006, v. 106, n. 9, p. 2129, doi. 10.1002/qua.20979

By:

Costa, Luiz Antônio S.;
Hambley, Trevor W.;
Rocha, Willian R.;
De Almeida, Wagner B.;
Dos Santos, Hélio F.

Publication type:

Article

Structure and electronic properties of cyanothiophene derivatives: A theoretical ab initio and DFT study.

Published in:

International Journal of Quantum Chemistry, 2002, v. 90, n. 2, p. 603, doi. 10.1002/qua.10041

By:

De Oliveira, Marcos A.;
Dos Santos, Hélio F.;
De Almeida, Wagner B.

Publication type:

Article

Works matching AU Dos Santos, Hélio F.

A DFT‐Based Protocol for Modeling the Structure and Reactivity of Gold(III) Complexes.

Supramolecular compounds of azo dyes derived from 1-phenylazo-2-naphthol and their nickel and copper complexes.

Empirical force field for cisplatin based on quantum dynamics data: case study of new parameterization scheme for coordination compounds.

Nonlinear Optical and Spectroscopical Properties of Functionalized Oligoanilines.

Ab initio conformational analysis of cyclooctane molecule.

<sup>1</sup>H NMR analysis of O-methyl-inositol isomers: a joint experimental and theoretical study.

Assessment of a Computational Protocol for Predicting Co-59 NMR Chemical Shift.

Predicting Pt-195 NMR Chemical Shift and ¹J(<sup>195</sup>Pt-<sup>31</sup>P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets.

Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics.

The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin.

Exploring clomiphene inclusion in β-cyclodextrin: a computational approach.

Mechanism and Origin of Enantioselectivity in Bifunctional Squaramide‐Catalyzed α‐Thiolation of Azlactones.

Visible‐Light‐Enabled Dual‐Catalysis Approach to Stereoselective [2+2] Cycloaddition of Erlenmeyer‐Plöchl Azlactones.

Revealing the chemical synergism in coloring tomatoes by Raman spectroscopy.

A SERS investigation of antimicrobial adsorption on silver nanoparticles as mediated by surface modifiers.

Quantum mechanical investigation of the tautomerism in the azo dye Sudan III.

Analysis of Pleurotin binding to human thioredoxin reductase using docking and molecular dynamics simulation.

Antivirals virtual screening to SARS-CoV-2 non-structural proteins.

A Novel Hybrid of Chloroquine and Primaquine Linked by Gold(I): Multitarget and Multiphase Antiplasmodial Agent.

Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects.

Intramolecular force field for carboxylate Pt(II)-complexes.

NLO-X (X = I-III): New Gaussian basis sets for prediction of linear and nonlinear electric properties.

Prediction of conformational population of large cycloalkanes using ab initio correlated methods: Cycloundecane, cyclododecane, and cyclotridecane.

A promiscuous dicopper(II) system promoting the hydrolysis of bis(2,4-dinitrophenyl)phosphate: Gaining mechanistic insight by means of structural and spectroscopic DFT studies.

Ab initio reaction path for cisplatin interaction with L-cysteine and L-methionine.

Temperature-dependent conformational analysis of cyclononane: An ab initio study.

Kinetics and structural aspects of the cisplatin interactions with guanine: A quantum mechanical description.

Structure and electronic properties of cyanothiophene derivatives: A theoretical ab initio and DFT study.