Bachelor degree in Physics - São Paulo State University - 1987
Master degree in Physics - São Paulo University - 1990
Ph.D. in Physics - São Paulo University - 1996
RESEARCH, TEACHING, or OTHER INTERESTS
Condensed Matter Physics, Physical and Theoretical Chemistry, Atomic and Molecular Physics, and Optics
Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics Vinícius N. da Rocha, Davide Avagliano, Paulo C. Piquini Chemistry A European Journal, 2026 Nitrobenzochalcogenadiazole derivatives are emerging candidates for photodynamic therapy (PDT), yet the precise mechanisms governing their excited‐state deactivation and triplet generation remain to be fully elucidated. This study employs nonadiabatic dynamics simulations, using the trajectory surface hopping method within a linear vibronic coupling (LVC) framework, to unravel the intersystem crossing (ISC) pathways in these systems. We systematically investigate two design factors: the heavy‐atom effect (substituting S with Se and Te) and the influence of “push–pull” electronic architectures (donor–acceptor vs. donor–donor/acceptor–acceptor). Our results demonstrate that replacing sulfur with selenium and tellurium monotonically accelerates ISC, reducing excited‐state lifetimes from 6.1 ps to sub‐picosecond timescales ( 0.9 ps) via a dominant relaxation channel driven by enhanced spin–orbit coupling. Furthermore, we reveal that structural modifications that disrupt this push–pull nature (D–D or A–A) result in kinetic bottlenecks, trapping the population in the singlet manifold. These dynamical insights establish clear structure–property relationships, guiding the rational design of photosensitizers with optimized triplet quantum yields.
Synthesis, Characterization, and Antimicrobial Activity of Copper(II) Complexes Containing Ligands Derived from Azoles and Coumarins David Ezenarro‐Salcedo, Daniela Fonseca‐López, Sandra M. Leal‐Pinto, Martha V. Roa‐Cordero, Jose D. Vargas‐Caicedo, et al. European Journal of Inorganic Chemistry, 2025 Four Cu(II) complexes with coumarin‐derived ligands are synthesized and fully characterized, confirming a ratio of 1:1 ligand to metal. The complex C3 presents a geometry between a square pyramid and a trigonal bipyramid with a supramolecular arrangement ruled by hydrogen bonding. Photophysical studies show absorption and emission bands mainly by the contribution of the aromatic groups, mainly by the coumarin moiety. Furthermore, the Cu(II)/Cu(I) pair of these complexes is associated with irreversible redox reactions, according to electrochemical investigations. In addition, the complexes are tested against bacterial and fungi strains, with being C1 the most active complex with fungicidal activity and a good selectivity index. It is suggested that the mechanism of action of the complex is oxidative distress. The studies of the mechanism of action show that the possible antifungal activity of the complexes is by oxidative distress, which is also supported by electrochemical studies and changes in the membrane potential using a probe, JC‐1.
Synthesis of 2, 3-substituted tetrahydroindazolones and hybrids tetrahydroindazolone-dihydropyrimidinone. Luminescence properties and interactions with bovine serum albumin V Vendrusculo, NC Silva, PC Piquini, OA Chaves, BA Iglesias, ... TETRAHEDRON 196 , 2026 2026
Synthesis of 2, 3-substituted tetrahydroindazolones and hybrids tetrahydridroindazolone-dihydropyrimidinone: Luminescence properties and interactions with bovine serum albumin. V Vendrusculo, NC Silva, PC Piquini, OA Chaves, BA Iglesias, ... Tetrahedron, 135284 , 2026 2026
Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics VN da Rocha, D Avagliano, PC Piquini Chemistry–A European Journal, e70941 , 2026 2026
Rhenium (I) complexes featuring naphthalimide ligands: chemical properties and interactions with biomolecules LGA do Nascimento, RBP Jeronymo, AHC de Oliveira, PC Piquini, ... Journal of Molecular Structure, 146100 , 2026 2026
Synthesis and emissive properties of novel 4-(benzo [a] phenazin-5-yl) derivatives DTG Gonzaga, VN da Rocha, AS de Souza, PC Piquini, VF Ferreira, ... Dyes and Pigments 246, 113445 , 2026 2026
Synthesis, photophysical, theoretical and electrochemical evaluation of a new Rhodamine-ChalcogenoAmino-Thymidine (RhoCAT) hybrid derivative JG Leal, SR da Silva, M Wendt, NJ Sacerdote, L Dornelles, BA Iglesias, ... New Journal of Chemistry , 2026 2026
Enhancing the magnetic properties (Curie temperature and magnetic anisotropy energy) of a 2D MXene (Ca 2 C) by stacking a vdW heterostructure with silicene J Anversa, RJ Baierle, PC Piquini Physical Chemistry Chemical Physics , 2026 2026
Designing free-base phenylcorroles to absorb in the phototherapeutic window VN Rocha, MG Barcelos, RO Terra, PC Piquini Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 127366 , 2025 2025 Citations: 1
Using multi-spectroscopic techniques to evaluate photophysical, photobiological and bio-interactive properties of meso‑5, 15-bis (substituted) porphyrins RC Copello, BM Rodrigues, HFV Victoria, K Krambrock, OA Chaves, ... Journal of Molecular Structure 1337, 142175 , 2025 2025 Citations: 2
Synthesis, Characterization, and Antimicrobial Activity of Copper (II) Complexes Containing Ligands Derived from Azoles and Coumarins D Ezenarro‐Salcedo, D Fonseca‐López, SM Leal‐Pinto, ... European Journal of Inorganic Chemistry 28 (19), e202500118 , 2025 2025 Citations: 3
Front Cover: Fluorescent Bis‐Dihydropyridine Hybrids: Design, Synthesis, and Redox Properties (Eur. J. Org. Chem. 25/2025) VP de Souza, SJ Santos, PC Piquini, BA Iglesias, D Russowsky European Journal of Organic Chemistry 28 (25), e202582501 , 2025 2025
Fluorescent Bis‐Dihydropyridine Hybrids: Design, Synthesis, and Redox Properties VP de Souza, SJ Santos, PC Piquini, BA Iglesias, D Russowsky European Journal of Organic Chemistry 28 (25), e202500364 , 2025 2025
Insights into the emissive, theoretical, photobiological, and biomacromolecule-binding properties of new mono-(quinolinyl-triazolyl)-porphyrin hybrid dyes CC Diniz, OA Chaves, HG Bonacorso, YG Kappenberg, PC Piquini, ... Dyes and Pigments 238, 112715 , 2025 2025 Citations: 3
Boron phosphide nanotubes as anodes for Li batteries GL Cardoso, VN da Rocha, R Ahuja, PC Piquini Computational Condensed Matter 42, e01004 , 2025 2025 Citations: 1
Synthesis, characterization and photophysical properties of phthalimide-pyrazole compounds: Effect of the substituent in the pyrazole ring on the crystal structures D Ezenarro-Salcedo, D Fonseca-López, PC Piquini, BA Iglesias, ... Journal of Molecular Structure 1322, 140613 , 2025 2025 Citations: 3
The photophysical, photobiological, and light-up calf-thymus-DNA sensor activity of Pd (II) and Pt (II) polypyridyl derivatives coordinated to vinyl-pyridyl corroles B Dozza, VN da Rocha, MH Köhler, PC Piquini, OA Chaves, BA Iglesias Journal of Molecular Structure 1321, 140056 , 2025 2025 Citations: 2
Synthesis and Application of New Selanylfullerene Derivatives as Photosensitizers for Photodynamic Therapy LC Soares, J Vargas, BB Ravanello, V Ilha, N Seus, R Santos da Silva, ... Chemistry–An Asian Journal 19 (24), e202400734 , 2024 2024 Citations: 2
TBA(FeCl 3 Br) Complex as a Photocatalyst in the C sp3 –H Bond Activation in Alcohols for the Synthesis of N-Based Heterocycles LH Dapper, VT Mena, MW Rambo, FB Santos, NR Pineda, BA Iglesias, ... ACS Sustainable Chemistry & Engineering 12 (27), 10276-10285 , 2024 2024 Citations: 7
Cover Feature: Visible Light and Triselenium Dicyanide (TSD): New Horizons in the Synthesis of Organic Selenocyanates (Chem. Eur. J. 59/2023) JM Anghinoni, SS Ferreira, PC Piquini, BA Iglesias, G Perin, F Penteado, ... Chemistry–A European Journal 29 (59), e202303141 , 2023 2023
Visible light and triselenium dicyanide (tsd): New horizons in the synthesis of organic selenocyanates JM Anghinoni, SS Ferreira, PC Piquini, BA Iglesias, G Perin, F Penteado, ... Chemistry–A European Journal 29 (59), e202301934 , 2023 2023 Citations: 11
MOST CITED SCHOLAR PUBLICATIONS
Density functional theory investigation of , , and 13-atom metal clusters MJ Piotrowski, P Piquini, JLF Da Silva Physical Review B—Condensed Matter and Materials Physics 81 (15), 155446 , 2010 2010 Citations: 284
Theoretical study of native defects in BN nanotubes TM Schmidt, RJ Baierle, P Piquini, A Fazzio Physical Review B 67 (11), 113407 , 2003 2003 Citations: 185
Methylmercury's chemistry: From the environment to the mammalian brain PA Nogara, CS Oliveira, GL Schmitz, PC Piquini, M Farina, M Aschner, ... Biochimica et Biophysica Acta (BBA)-General Subjects 1863 (12), 129284 , 2019 2019 Citations: 140
Hydrogen adsorption on carbon-doped boron nitride nanotube RJ Baierle, P Piquini, TM Schmidt, A Fazzio The Journal of Physical Chemistry B 110 (42), 21184-21188 , 2006 2006 Citations: 140
Formation energy of native defects in BN nanotubes: an ab initio study P Piquini, RJ Baierle, TM Schmidt, A Fazzio Nanotechnology 16 (6), 827-831 , 2005 2005 Citations: 91
Diameter dependence of mechanical, electronic, and structural properties of InAs and InP nanowires: A first-principles study CL Dos Santos, P Piquini Physical Review B—Condensed Matter and Materials Physics 81 (7), 075408 , 2010 2010 Citations: 89
Platinum-Based Nanoalloys Pt n TM 55– n (TM = Co, Rh, Au): A Density Functional Theory Investigation MJ Piotrowski, P Piquini, JLF Da Silva The Journal of Physical Chemistry C 116 (34), 18432-18439 , 2012 2012 Citations: 88
Ab initio study of native defects in SiC nanotubes RJ Baierle, P Piquini, LP Neves, RH Miwa Physical Review B—Condensed Matter and Materials Physics 74 (15), 155425 , 2006 2006 Citations: 81
C–S cross-coupling of thiols with aryl iodides under ligand-free conditions using nano copper oxide as a recyclable catalyst in ionic liquid RS Schwab, D Singh, EE Alberto, P Piquini, OED Rodrigues, AL Braga Catalysis Science & Technology 1 (4), 569-573 , 2011 2011 Citations: 66
The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co 13, Rh 13, and Hf 13 MJ Piotrowski, P Piquini, L Candido, JLF Da Silva Physical Chemistry Chemical Physics 13 (38), 17242-17248 , 2011 2011 Citations: 58
Band-Gap Design of Quaternary (In, Ga)(As, Sb) Semiconductors<? format?> via the Inverse-Band-Structure Approach P Piquini, PA Graf, A Zunger Physical review letters 100 (18), 186403 , 2008 2008 Citations: 57
Pseudopotential calculations of band gaps and band edges of short-period superlattices with different substrates, layer orientations, and interfacial … P Piquini, A Zunger, R Magri Physical Review B—Condensed Matter and Materials Physics 77 (11), 115314 , 2008 2008 Citations: 49
The influence of the stacking orientation of C and BN stripes in the structure, energetics, and electronic properties of BC 2 N nanotubes M Machado, T Kar, P Piquini Nanotechnology 22 (20), 205706 , 2011 2011 Citations: 46
Charge distributions in BN nanocones: electric field and tip termination effects M Machado, P Piquini, R Mota Chemical Physics Letters 392 (4-6), 428-432 , 2004 2004 Citations: 44
2D dumbbell silicene as a high storage capacity and fast ion diffusion anode for Li-ion batteries DD Vargas, GL Cardoso, PC Piquini, R Ahuja, RJ Baierle ACS Applied Materials & Interfaces 14 (41), 47262-47271 , 2022 2022 Citations: 43
Adsorption of NO on the Rh 13 , Pd 13 , Ir 13 , and Pt 13 Clusters: A Density Functional Theory Investigation MJ Piotrowski, P Piquini, Z Zeng, JLF Da Silva The Journal of Physical Chemistry C 116 (38), 20540-20549 , 2012 2012 Citations: 43
Electronic and structural trends in small GaAs clusters P Piquini, S Canuto, A Fazzio Nanostructured materials 10 (4), 635-647 , 1998 1998 Citations: 43
Electronic properties of BN nanocones under electric fields M Machado, R Mota, P Piquini Microelectronics journal 34 (5-8), 545-547 , 2003 2003 Citations: 41
Theoretical studies of native defects in cubic boron nitride P Piquini, R Mota, TM Schmidt, A Fazzio Physical Review B 56 (7), 3556 , 1997 1997 Citations: 41
SOD activity of new copper II complexes with ligands derived from pyridoxal and toxicity in Caenorhabditis elegans JD Siqueira, SF de Pellegrin, SS Dos Santos, BA Iglesias, PC Piquini, ... Journal of Inorganic Biochemistry 204, 110950 , 2020 2020 Citations: 37
