| Adsorption study of antibiotics on silver nanoparticle surfaces by surface-enhanced Raman scattering spectroscopy AL Filgueiras, D Paschoal, HF Dos Santos, AC Sant’Ana Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy 136, 979-985, 2015 | 63 | 2015 |
| Predicting Pt‐195 NMR chemical shift using new relativistic all‐electron basis set D Paschoal, CF Guerra, MAL de Oliveira, TC Ramalho, HF Dos Santos Journal of Computational Chemistry 37 (26), 2360-2373, 2016 | 53 | 2016 |
| Gold (I) complexes with aryl-thiosemicarbazones: Molecular modeling, synthesis, cytotoxicity and TrxR inhibition TT Tavares, GC Azevedo, A Garcia, AG Carpanez, PM Lewer, D Paschoal, ... Polyhedron 132, 95-104, 2017 | 51 | 2017 |
| The role of the basis set and the level of quantum mechanical theory in the prediction of the structure and reactivity of cisplatin D Paschoal, BL Marcial, JF Lopes, WB De Almeida, HF Dos Santos Journal of Computational Chemistry 33 (29), 2292-2302, 2012 | 51 | 2012 |
| Simultaneous determination of aspartame, cyclamate, saccharin and acesulfame-K in powder tabletop sweeteners by FT-Raman spectroscopy associated with the multivariate … LM Duarte, D Paschoal, CMS Izumi, MD Dolzan, VR Alves, GA Micke, ... Food research international 99, 106-114, 2017 | 48 | 2017 |
| Ligand exchange reaction of Au (I) RN-heterocyclic carbene complexes with cysteine HF Dos Santos, MA Vieira, GY Sánchez Delgado, D Paschoal The Journal of Physical Chemistry A 120 (14), 2250-2259, 2016 | 38 | 2016 |
| Platinum (II) and palladium (II) aryl-thiosemicarbazone complexes: synthesis, characterization, molecular modeling, cytotoxicity, and antimicrobial activity TT Tavares, D Paschoal, EVS Motta, AG Carpanez, MTP Lopes, ... Journal of Coordination Chemistry 67 (6), 956-968, 2014 | 36 | 2014 |
| Assessing the quantum mechanical level of theory for prediction of linear and nonlinear optical properties of push-pull organic molecules D Paschoal, HF Dos Santos Journal of molecular modeling 19 (5), 2079-2090, 2013 | 34 | 2013 |
| Computational protocol to predict hyperpolarizabilities of large π-conjugated organic push–pull molecules D Paschoal, HF Dos Santos Organic Electronics 28, 111-117, 2016 | 23 | 2016 |
| Exploring the potential energy surface for interaction of a trichloro (diethylenetriamine) gold (III) complex with strong nucleophiles HF Dos Santos, D Paschoal, JV Burda Chemical Physics Letters 548, 64-70, 2012 | 23 | 2012 |
| The adsorption of rifampicin on gold or silver surfaces mediated by 2-mercaptoethanol investigated by surface-enhanced Raman scattering spectroscopy AL Filgueiras, FRA Lima, DF De Carvalho, MA Meirelles, D Paschoal, ... Vibrational Spectroscopy 86, 75-80, 2016 | 22 | 2016 |
| Nonrelativistic protocol for calculating the 1J (195Pt-15N) coupling constant in Pt (II)-complexes using all-electron Gaussian basis-set J Carvalho, D Paschoal, CF Guerra, HF Dos Santos Chemical Physics Letters 745, 137279, 2020 | 21 | 2020 |
| Ab initio calculation of electric properties for the BH, CO, CS and N2 molecules D Paschoal, MF Costa, GMA Junqueira, HF Dos Santos Journal of Molecular Structure: THEOCHEM 913 (1-3), 200-206, 2009 | 18 | 2009 |
| Reactivity of the [Au(C^N^C)Cl] complex in the presence of H2O and N-, S- and Se-containing nucleophiles: a DFT study GYS Delgado, D Paschoal, HF Dos Santos JBIC Journal of Biological Inorganic Chemistry 23 (8), 1283-1293, 2018 | 17 | 2018 |
| Non-centrosymmetric crystals of new N-benzylideneaniline derivatives as potential materials for non-linear optics TE Souza, IML Rosa, AO Legendre, D Paschoal, LJQ Maia, ... Structural Science 71 (4), 416-426, 2015 | 17 | 2015 |
| Exploring the potential energy surface for the interaction of sterically hindered trichloro (diethylenetriamine) gold (iii) complexes with water HF Dos Santos, D Paschoal, JV Burda The Journal of Physical Chemistry A 116 (45), 11015-11024, 2012 | 17 | 2012 |
| NLO‐X (X= I–III): New Gaussian basis sets for prediction of linear and nonlinear electric properties D Paschoal, MF Costa, HF Dos Santos International Journal of Quantum Chemistry 114 (12), 796-804, 2014 | 16 | 2014 |
| 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 GYS Delgado, D Paschoal, MAL de Oliveira, HF Dos Santos Journal of Inorganic Biochemistry 200, 110804, 2019 | 15 | 2019 |
| Computational prediction of Tc-99 NMR chemical shifts in technetium complexes with radiopharmaceutical applications TFCB De Andrade, HF Dos Santos, C Fonseca Guerra, DFS Paschoal The Journal of Physical Chemistry A 126 (32), 5434-5448, 2022 | 13 | 2022 |
| Vibrational frequencies and intramolecular force constants for cisplatin: assessing the role of the platinum basis set and relativistic effects CA de Almeida, LPNM Pinto, HF Dos Santos, DFS Paschoal Journal of Molecular Modeling 27 (11), 322, 2021 | 13 | 2021 |
