----2024----
43. J. P. C. Oliveira, C. R. S. Paschoal, D. F. S. Paschoal, Metodologias alternativas no ensino de Química: o uso do software Avogadro para compreensão de propriedades químicas no ensino superior, Revista Virtual de Química, 17 (2025) 106-119. DOI: https://doi.org/10.21577/1984-6835.20250011
----2024----
42. L. F. de Sousa, D. F. S. Paschoal, W. T. G. Novato, Molecular modeling of multi‑target analogs of huperzine A and applications in Alzheimer’s disease, Journal of Molecular Modeling, 30 (2024) 200. DOI: https://doi.org/10.1007/s00894-024-05991-4
41. H. F. Dos Santos, D. F. S. Paschoal, S–Se oxidative addition to auranofin derivatives: a DFT study, Physical Chemistry Chemical Physics, 26 (2024) 5517-5528. DOI: https://doi.org/10.1039/D3CP04913B
40. L. A. De Souza, L. P. N. M. Pinto, J. P. O. Silva, U. L. Rezende, M. S. Ferreira, D. F. S. Paschoal, R. O. Freire, J. C. Belchior, L. F. Marques, Theoretical study of the influence of electron push or pull bipyridine ligands on the electronic structure of Eu3+ ibuprofenate complexes, Computational and Theoretical Chemistry, 1232 (2024) 114459. DOI: https://doi.org/10.1016/j.comptc.2023.114459
----2023----
39. M. G. R. Gomes, A. L. F. de Souza, H. F. Dos Santos, W. B. De Almeida, D. F. S. Paschoal, Assessment of a computational protocol for predicting Co-59 NMR chemical shift, Magnetochemistry, 9 (2023) 172. DOI: https://doi.org/10.3390/ magnetochemistry9070172
38. L. P. N. M. Pinto, G. Y. Sánchez Delgado, H. F. Dos Santos, D. F. S. Paschoal, Assessment of the computational protocol to predict standard reduction potential of Pt(IV) complexes, Computational and Theoretical Chemistry, 1225 (2023) 114132. DOI: https://doi.org/10.1016/j.comptc.2023.114132
37. D. C. Santos, R. R. Henriques, M. A. A. Lopes Jr., P. J. S. Maia, A. M. B. da Silva, D. F. S. Paschoal, A. L. F. de Souza, Microwave-assisted synthesis, spectral characterization and DFT studies of Zn(II) complexes based on N-acylhydrazone ligands: stability and antioxidant activity, Mediterranean Journal of Chemistry, 13 (2023) 64-77. DOI: https://doi.org/10.13171/mjc02303071666souza
----2022----
36. D. F. S. Paschoal, J. P. C. Oliveira, G. S. Martins, H. F. Dos Santos, Estudo computacional das propriedades ópticas não lineares de moléculas com potencial aplicação tecnológica, Boletim Ciência Macaé, 2(3) (2022) 8-26. e-ISSN: 2675-598X.
35. L. F. de Sousa, L. E. C. Silva, D. F. S. Paschoal, W. T. G. Novato, Estudo de complexos de Zinco com quercetina em solução etanólica: uma abordagem entre teoria e experimento, Brazilian Journal of Development, 8 (2022) 64442-64459. DOI: https://doi.org/10.34117/bjdv8n9-269
34. I. S. Hernandes, H. C. Da Silva, H. F. Dos Santos, E. P. Ávila, M. V. De Almeida, M. G. R. Gomes, D. F. S. Paschoal, W. B. De Almeida, An investigation of the predominant structure of antibiotic azithromycin in chloroform solution through NMR and thermodynamic analysis, Physical Chemistry Chemical Physics, 24 (2022) 22845-22858. DOI: https://doi.org/10.1039/D2CP02843C
33. G. Y. Sánchez Delgado, F. H. C. do Ferreira, D. F. S. Paschoal, H. F. Dos Santos, The role of tridentate ligands on the redox stability of anticancer gold(III) complexes, Journal of Inorganic Biochemistry, 236 (2022) 111970. DOI: https://doi.org/10.1016/j.jinorgbio.2022.111970
32. T. F C. B. de Andrade, H. F. Dos Santos, C. Fonseca Guerra, D. F. S. Paschoal, Computational prediction of Tc-99 NMR chemical shifts in technetium complexes with radiopharmaceutical applications, The Journal of Physical Chemistry A, 126 (2022) 5434-5448. DOI: https://doi.org/10.1021/acs.jpca.2c01617
31. D. F. S. Paschoal, H. F. Dos Santos, Intramolecular force field for carboxylate Pt(II)-complexes, Theoretical Chemistry Accounts, 141 (2022) 42. DOI: https://doi.org/10.1007/s00214-022-02901-w
30. V. S. Nunes, D. F. S. Paschoal, L. A. S. Costa, H. F. Dos Santos, Antivirals virtual screening to SARS-CoV-2 non-structural proteins, Journal of Biomolecular Structure and Dynamics, 40 (2022) 8989-9003. DOI: https://doi.org/10.1080/07391102.2021.1921033
----2021----
29. J. H. C. e Silva, H. F. Dos Santos, D. F. S. Paschoal, Predicting Pt-195 NMR Chemical Shift and 1J(195Pt-31P) Coupling Constant for Pt(0) Complexes Using the NMR-DKH Basis Sets, Magnetochemistry, 7 (2021) 148. DOI: https://doi.org/10.3390/magnetochemistry7110148
28. C. R. Santiago Paschoal, D. F. S. Paschoal, P. A. Abreu, Ferramentas digitais gratuitas online: um olhar sobre as suas funcionalidades no ensino, Brazilian Journal of Development, 7 (2021) 96544-96562. DOI: https://doi.org/10.34117/bjdv7n10-121
27. C. A. de Almeida, L. P. N. M. Pinto, H. F. Dos Santos, D. F. S. Paschoal, Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects, Journal of Molecular Modeling, 27 (2021) 322. DOI: https://doi.org/10.1007/s00894-021-04937-4
26. D. C. Santos, M. A. A. Lopes Junior, D. F. S. Paschoal, A. L. F. de Souza, Microwave-assisted synthesis of a new fluorinated Biphenyl-Schiff base with potential application in nonlinear optical, Brazilian Journal of Development, 7 (2021) 62657-62669. DOI: https://doi.org/10.34117/bjdv7n6-577
25. D. F. S. Paschoal, H. F. Dos Santos, Predicting the structure and NMR coupling constant 1J(129Xe-19F) of XeF6 using quantum mechanics methods, Physical Chemistry Chemical Physics, 23 (2021) 7240-7246. DOI: https://doi.org/10.1039/D0CP06555B
24. G. Y. Sánchez Delgado, J. F. A. Arvellos, D. F. S. Paschoal, H. F. Dos Santos, Role of the enzymatic environment in the reactivity of the AuIII-C^N^C anticancer complexes, Inorganic Chemistry, 60 (2021) 3181-3195. DOI: https://doi.org/10.1021/acs.inorgchem.0c03521
23. L. A. De Souza, E. R. Almeida, J. H. Cunha e Silva, D. F. S. Paschoal, J. C. Belchior, H. F. Dos Santos, W. B. De Almeida, 1H and 195Pt NMR prediction for inclusion compounds formed by cisplatin and oxidized carbon nanostructures, RSC Advances, 11 (2021) 599-611. DOI: https://doi.org/10.1039/D0RA06044E
----2020----
22. J. Carvalho, D. Paschoal, C. Fonseca Guerra, H. F. Dos Santos, Nonrelativistic protocol for calculating the 1J(195Pt-15N) coupling constantin Pt(II)-complexes using all-electron Gaussian basis-set, Chemical Physics Letters, 745 (2020) 137279. DOI: https://doi.org/10.1016/j.cplett.2020.137279
----2019----
21. G. Y. Sánchez Delgado, D. Paschoal, M. A. L. de Oliveira, H. F. Dos Santos, Structure and redox stability of [Au(III)(X^N^X)PR3] complexes (X = C or N) in aqueous solution: The role of phosphine auxiliary ligand, Journal of Inorganic Biochemistry, 200 (2019) 110804. DOI: https://doi.org/10.1016/j.jinorgbio.2019.110804
----2018----
20. G. Y. Sánchez Delgado, D. Paschoal, H. F. Dos Santos, Reactivity of the [Au(C^N^C)Cl] complex in the presence of H2O and N-, S- and Se-containing nucleophiles: a DFT study, Journal of Biological Inorganic Chemistry, 23 (2018) 1283-1293. DOI: https://doi.org/10.1007/s00775-018-1614-0
----2017----
19. L. M. Duarte, D. Paschoal, C. M. S. Izumi, M. D. Dolzan, V. R. Alves, G. A. Micke, H. F. Dos Santos, M. A. L. de Oliveira, Simultaneous determination of aspartame, cyclamate, saccharin and acesulfame-K in powder tabletop sweeteners by FT-Raman spectroscopy associated with the multivariate calibration: PLS, iPLS and siPLS models were compared, Food Research International, 99 (2017) 106-114. DOI: http://dx.doi.org/10.1016/j.foodres.2017.05.006
18. T. T. Tavares, G. C. Azevedo, A. Garcia, A. G. Carpanez, P. M. Lewer, D. Paschoal, B. L. Müller, H. F. Dos Santos, R. C. Matos, H. Silva, R. M. Grazul, A. P. S. Fontes, Gold(I) complexes with aryl-thiosemicarbazones: Molecular modeling, synthesis, cytotoxicity and TrxR inhibition, Polyhedron, 132 (2017) 95-104. DOI: http://dx.doi.org/10.1016/j.poly.2017.05.004
17. A. L. Filgueiras, T. M. F. Dutra, D. Paschoal, H. F. Dos Santos, A. C. Sant´Ana, A SERS investigation of antimicrobial adsorption on silver nanoparticles as mediated by surface modifiers, Journal of Raman Spectroscopy, 48 (2017) 789-794. DOI: http://dx.doi.org/10.1002/jrs.5131
16. G. Y. Sánchez Delgado, D. Paschoal, H. F. Dos Santos, Predicting standard reduction potential for anticancer Au(III)-complexes: A DFT study, Computational and Theoretical Chemistry, 1108 (2017) 86-92. DOI: http://dx.doi.org/10.1016/j.comptc.2017.03.027
15. E. W. Castilho-Almeida, D. Paschoal, H. F. Dos Santos, P. J. O’Malley, W. B. de Almeida, Structural analysis of high-spin states of S0-S4 at OEC complex: A theoretical approach of small models, Journal of the Brazilian Chemical Society, 28 (2017) 242-249. DOI: http://dx.doi.org/10.5935/0103-5053.20160169
----2016----
14. D. Paschoal, C. Fonseca Guerra, M. A. L. de Oliveira, T. C. Ramalho, H. F. Dos Santos, Predicting Pt-195 NMR chemical shift using new relativistic all-electron basis set, Journal of Computational Chemistry, 37 (2016) 2360-2373. DOI: http://dx.doi.org/10.1002/jcc.24461
13. A.L. Filgueiras, F. R. A. Lima, D. F. de Carvalho, M. A. Meirelles, D. Paschoal, H. F. Dos Santos, S. Sanchez-Cortes, A. C. Sant´Ana, The adsorption of rifampicin on gold or silver surfaces mediated by 2-mercaptoethanol investigated by surface-enhanced Raman scattering spectroscopy, Vibrational Spectroscopy, 86 (2016) 75-80. DOI: http://dx.doi.org/10.1016/j.vibspec.2016.06.006
12. H. F. Dos Santos, M. A. Vieira, G. Y. Sánchez Delgado, D. Paschoal, Ligand exchange reaction of Au(I) R-N-Heterocyclic carbene complexes with cysteine, The Journal of Physical Chemistry A, 120 (2016) 2250-2259. DOI: http://dx.doi.org/10.1021/acs.jpca.6b01052
11. D. Paschoal, H. F. Dos Santos, Computational protocol to predict hyperpolarizabilities of large p-conjugated organic push-pull molecules, Organic Electronics, 28, 2016, 111-117. DOI: http://dx.doi.org/10.1016/j.orgel.2015.10.019
----2009 a 2015----
10. T. E. Souza, I. M. L. Rosa, A. O. Legendre, D. Paschoal, L. J. Q. Maia, H. F. Dos Santos, F. T. Matins, A. C. Doriguetto, Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics, Acta Crystallographica Section B - Structural Science, Crystal Engineering and Materials, B71 (2015) 416-426. DOI: http://dx.doi.org/10.1107/S2052520615008859
09. A. L. Filgueiras, D. Paschoal, H. F. Dos Santos, A. C. Sant’Ana, Adsorption study of antibiotics on silver nanoparticle surfaces by
surface-enhanced Raman scattering spectroscopy, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 136 (2015) 979–985. DOI: http://dx.doi.org/10.1016/j.saa.2014.09.120
08. T. T. Tavares, D. Paschoal, E.V. S. Motta, A. G. Carpanez, M. T. P. Lopes, E. S. Fontes, H. F. Dos Santos, H. Silva, R. M. Grazul, A. P. S. Fontes, Platinum(II) and palladium(II) arylthiosemicarbazone complexes: synthesis, characterization, molecular modeling, cytotoxicity, and antimicrobial activity, Journal of Coordination Chemistry, 67 (2014) 956-968. DOI: http://dx.doi.org/10.1080/00958972.2014.900664
07. D. Paschoal, M. F. Costa, H. F. Dos Santos, NLO-X (X5I–III): New Gaussian Basis Sets for Prediction of Linear and Nonlinear Electric Properties, International Journal of Quantum Chemistry, 114 (2014) 796–804. DOI: https://doi.org/10.1002/qua.24678
06. D. Paschoal, H. F. Dos Santos, Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules, Journal of Molecular Modeling, 19 (2013) 2079-2090. DOI: http://dx.doi.org/10.1007/s00894-012-1644-4
05. H. F. Dos Santos, D. Paschoal, J. V. Burda, Exploring the Potential Energy Surface for the Interaction of Sterically Hindered Trichloro(diethylenetriamine)gold(III) Complexes with Water, The Journal of Physical Chemistry A, 116 (2012) 11015-11024. DOI: http://dx.doi.org/10.1021/jp307977p
04. H. F. Dos Santos, D. Paschoal, J. V. Burda, Exploring the potential energy surface for interaction of a trichloro(diethylenetriamine)gold(III) complex with strong nucleophiles, Chemical Physics Letters, 548 (2012) 64–70. DOI: http://dx.doi.org/10.1016/j.cplett.2012.07.080
03. D. Paschoal, B. L. Marcial, J. F. Lopes,W. B. De Almeida, H. F. Dos Santos, The Role of the Basis Set and the Level of Quantum Mechanical Theory in the Prediction of the Structure and Reactivity of Cisplatin, Journal of Computational Chemistry, 33 (2012) 2292–2302. DOI: http://dx.doi.org/10.1002/jcc.23061
02. D. Paschoal, M. F. Costa, G. M. A. Junqueira, H. F. Dos Santos, Gaussian basis sets for ab initio calculation of NLO properties of polyatomic molecules, Journal of Computational Methods in Sciences and Engineering, 10 (2010) 225–242. DOI: https://dx.doi.org/10.3233/JCM-2010-0343
01. D. Paschoal, M. F. Costa, G. M. A. Junqueira, H. F. Dos Santos, Ab initio calculation of electric properties for the BH, CO, CS and N2 molecules, Journal of Molecular Structure: THEOCHEM, 913 (2009) 200–206. DOI: https://dx.doi.org/10.1016/j.theochem.2009.07.042
