1. Platinum-Based Nanoalloys PtnTM55n (TM = Co, Rh, Au): A Density Functional Theory Investigation
   
   • M. J. Piotrowski, P. Piquini, J. L. F. Da Silva
   • Journal of Physical Chemistry C accepted , (2012)
2. Building Hg(II)/Cu(I) multinuclear compounds from mercury bis(phenilselenolate)
   
   • R. Stieler, R. A. Burrow, P. Piquini, E. S. Lang
   • Journal of Organometallic Chemistry 703 , 9 (2012)
3. Electronic and structural properties of InAs/InP core/shell nanowires: A first principles study
   
   • C. L. dos Santos, P. Piquini
   • Journal of Applied Physics 111, 054315 (2012)
4. New oxidovanadium(V) complexes of the cation [VO]3+: Sybthesis, structural characterization and DFT studies
   
   • D. F. Back, C. R. Kopp, G. M. de Oliveira, P. Piquini
   Polyhedron 36, 21 (2012)
5. Synthesis, structural, and optical studies of several new ditelluroether iodides
   
   • R. Cargnelutti, E. S. Lang, G. M. de Oliveira, P. Piquini
   • Polyhedron 39, 106 (2012)
6. C-S cross-coupling of thiols with ayl iodides under ligand-free conditions using nano cooper oxide as a recyclable catalyst in ionic liquid
   
   • R. S. Schwab, D. Singh, E. E. Alberto, P. Piquini, O. E. D. Rodrigues, A. L. Braga
   • Catalysis Science & Technology 569, 1 (2011)
7. On the p-type character of Cd and Zn doped InAs nanowires
   
   • C. L. dos Santos, T. M. Schmidt, P. Piquini
   • Nanotechnology 22, 265203 (2011)
8. The effects of an explicit water environment on the interaction of a single wall carbon nanotube with amino acids; a theoretical study
   
   • J. Anversa, P. Piquini
   • Chemical Physics Letters 518, 81 (2011)
9. The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13
   
   • M. J. Piotrowski, P. Piquini, L. Cândido, J. L. F. Da Silva
   • Physical Chemistry and Chemical Physics 13, 17242 (2011)
10. Transition-metal 13-atom clusters assessed with solid and surface-biased functionals
    
    • M. J. Piotrowski, P. Piquini, M. Odashima, J. L. F. Da Silva
    • The Journal of Chemical Physics 134 , 134105 (2011)
11. The influence of the stacking orientation of C and BN stripes in the structure, energetics, and electronic properties of BCN nanotubes
    
    • M. P. Machado, T. Kar, P. Piquini
    Nanotechnology 22 , 205706 (2011)
12. Diameter dependence of mechanical, electronic, and structural properties of InAs and InP nanowires: A first-principles study
    
    • C. L. dos Santos, P. Piquini
    • Physical Review B 81 , 075408 (2010)
13. Low hole effective mass in thin InAs nanowires
    
    • C. L. dos Santos, P. Piquini, E. N. Lima, T. M. Schmidt
    • Applied Physics Letters 96 , 043111 (2010)
14. AlN, GaN, Al(x)Ga(1-x)N nanotubes and GaN/Al(x)xGa(1-x)N nanotube heterojunctions
    
    • J. M. de Almeida, T. Kar, P. Piquini
    • Physics Letters A 374 , 877 (2010)
15. Density functional theory investigation of 3d , 4d , and 5d 13-atom metal clusters
    
    • M. J. Piotrowski, P. Piquini, J. L. F. Da Silva
    • Physical Review B 81 , 155446 (2010)
16. Mn-doped cubic BN as an atomiclike memory device: A density functional study
    
    • A. J. R. da Silva, P. Piquini; J. T. Arantes, R. J. Baierle, A. Fazzio
    • Physical Review B 81 , 195432 (2010)
17. Synthesis and Characterization of [Cd8Cl2Se(SePh)12(PCy3)2] 2.5CH3OH
    
    • R. Stieler, F. Bublitz, R. A. Burrow, G. N. M. de Oliveira, M. A. Villetti, M. B. Pereira, P. Piquini, E. Lang
    • Journal of the Brazilian Chemical Society 21 , 2146 (2010)
18. Electronic and structural properties of two mirrored boron-nitride nanocones with 240º disclination
    
    • M. P. Machado, P. Piquini, I. A. L
    • Brazilian Journal of Physics 39 , 239 (2009)
19. Using superlattice ordering to reduce the band gap of random (In,Ga)As/InP alloys to a target value via the inverse band structure approach
    
    • P. Piquini, A. Zunger
    • Physical Review B 78, R161302 (2008)
20. Theoretical investigation of the hBN(0001)/cBN(111) interface
    
    • S. Guerini, R. H. Miwa, T. M. Schmidt, P. Piquini
    • Diamond and Related Materials 17, 1963-1968 (2008)
21. Band gap design of quaternary (In,Ga)(As,Sb) semiconductors via the inverse-band-structure approach
    
    • P. Piquini, P. A. Graf, A. Zunger
    • Physical Review Letters 100, 186403 (2008)
22. Pseudopotential calculations of band gaps and band edges of short-period (InAs)n/(GaSb)m superlattices with different substrates, layer orientations, and interfacial bonds
    
    • P. Piquini, A. Zunger, R. Magri
    • Physical Review B 77, 115314 (2008)
23. Energetic and electronic properties of BN nanotube bundle under pressure
    
    • S. Guerini, V. Lemos, P. Piquini, S. S. Coutinho
    • Physica Status Solidi B 244, 110 (2007)
24. Hydrogen storage in C doped BN nanotubes
    
    • R. J. Baierle, P. Piquini, T. M. Schmidt, A. Fazzio
    • Journal of Physical Chemistry B 110, 21184 (2006)
25. Ab initio study of natives defects in SiC nanotubes
    
    • R. J. Baierle, L. P. Neves, P. Piquini, R. H. Miwa
    • Physical Review B 74, 155425 (2006)
26. First principles study of vacancies and Al impurities in TiN
    
    • S. S. Carara, L. A. Thesing, P. Piquini
    • Thin Solid Films 515, 2730 (2006)
27. Theoretical investigation on the stability and properties of a (10,0) BN-AlN nanotube junction
    
    • L. A. Thesing, P. Piquini, T. Kar
    • Nanotechnology 17, 1637 (2006)
28. Theoretical investigation of BN armchair and zigzag nanoarch surfaces .
    
    • S. Guerini, V. Lemos, P. Piquini
    • Nanotechnology 17, 556 (2006)
29. First principles study of the hBN(1121)/cBN(121) interface .
    
    • S. Guerini, P. Piquini
    Physical Review B 71, 193305 (2005)
30. Formation energy of native defects in BN nanotubes: an ab initio study.
    
    • P. Piquini, R. J. Baierle, T. M. Schmidt, A. Fazzio
    Nanotechnology 16, 827 (2005)
31. The influence of the tip structure and the electric field on BN nanocones
    
    • M. Machado, P. Piquini, R. Mota
    • Nanotechnology 16, 302 (2005)
32. Theoretical study of Si impurities in BN nanotubes
    
    • S. Guerini, T. Kar, P. Piquini
    • European Physical Journal B 38, 515 (2004)
33. Charge distributions in BN nanocones: electric field and tip termination effects
    
    • M. Machado, P. Piquini, R. Mota
    • Chemical Physics Letters 392, 428 (2004)
34. Ab initio study of BN nanoarches surfaces
    
    • S. Guerini, P. Piquini
    • Surface Science 555, 179 (2004)
35. Electronic properties of BN nanocones under electric fields
    
    • M. Machado, R. Mota, P. Piquini
    • Microelectronics Journal 34, 545 (2003)
36. Electronic properties of BN nanocones
    
    • M. Machado, P. Piquini, R. Mota
    • Materials Characterization 50, 179 (2003)
37. Theoretical investigation of TiB2 nanotubes
    
    • S. Guerini, P. Piquini
    • Microelectronics Journal 34, 496 (2003)
38. Theoretical study of native defects in BN nanotubes
    
    • T. M. Schmidt, R. J. Baierle, P. Piquini, R. Mota
    • Physical Review B 67, 113407 (2003)
39. Energetics and electronic properties of BN nanocones with pentagonal rings at their apexes
    
    • M. Machado, P. Piquini, R. Mota
    • European Physical Journal D 23, 91 (2003)
40. Electronic properties of selected BN nanocones
    
    • M. Machado, P. Piquini, R. Mota
    • Materials Characterization 50, 179 (2003)
41. Electronic and Structural Properties of 240 nanocones
    
    • M. Machado, P. Piquini, R. Mota
    • Physica Status Solidi C 0, 799 (2002)
42. Electronic and Structural Properties of Carbon Nanotubes Molecular Junction
    
    • M. Machado, P. Piquini, R. Mota, A. Fazzio
    • Materials Research Society Proceedings 633, A14.33 (2001)
43. Systematic Study of Small BN clusters
    
    • S. Guerini, P. Piquini
    • European Physical Journal D 16, 17 (2001)
44. Concerted-exchange mechanism for antistructure pair defects in GaAs
    
    • A. Janotti, P. Piquini, R. Mota, A. Fazzio
    • Solid State Communications 110, 457 (1999)
45. Electronic and structural trends in small GaAs clusters
    
    • P. Piquini, S. Canuto, A. Fazzio
    • Nanostructured Materials 10, 635 (1998)
46. Theoretical study of defect complexes related with antisites in GaAs
    
    • A. Janotti, P. Piquini, R. Mota, A. Fazzio
    • Radiation Effects and Defects in Solids 146, 65 (1998)
47. Defect complexes in GaAs
    
    • A. Janotti, P. Piquini, R. Mota, A. Fazzio
    • Physical Review B 56, 13073 (1997)
48. Electronic and structural properties of defects in c-BN
    
    • P. Piquini, T. M. Schmidt, R. Mota, A. Fazzio
    • International Journal of Quantum Chemistry 65, 941 (1997)
49. Electronic and structural studies of complex defects in GaAs
    
    • A. Janotti, P. Piquini, R. Mota, A Fazzio
    • Brazilian Journal of Physics 27 A, 110 (1997)
50. N-vacancy defects in c-BN and w-BN
    
    • P. Piquini, V. Torres, R. Mota, A. Fazzio
    • Materials Science Forum 258, 1275 (1997)
51. Theoretical studies of native defects in cubic boron nitride
    
    • P. Piquini, T. M. Schmidt, R. Mota, A. Fazzio
    • Physical Review B 56, 3556 (1997)
52. Theoretical study of antistructure defects in GaAs
    
    • A. Janotti, P. Piquini, R. Mota, A. Fazzio
    • Materials Science Forum 258, 975 (1997)
53. The interaction of atoms with GaAs[110] surface using local softness
    
    • P. Piquini, A. Dal Pino Jr., A. Fazzio
    • Brazilian Journal of Physics 26, 277 (1996)
54. On the contribution of electron transfer reactions to the quenching of tryptophan fluorescence
    
    • P. Piquini, P. Pascutti, C. Goldman, A Ito
    • The Journal of Chemical Physics 103, 10614 (1995)
55. Ab initio self consistent field studies of the structure, energetics and bonding of small gallium arsenide clusters
    
    • P. Piquini, A. Fazzio, S. Canuto
    • Zeitschrift Fur Physik D 33, 125 (1995)
56. Structural and electronic studies of Ga3As3, Ga4As3, Ga3As4
    
    • P. Piquini, S. Canuto, A. Fazzio
    • International Journal of Quantum Chemistry 28, 571 (1994)
57. Studies of local reactivity of surfaces using chemical based principles
    
    • P. Piquini, A. Dal Pino Jr., A. Fazzio
    • Surface Science 313, 41 (1994)