Lista de obras - Paulo Piquini - Dominio Público Uruguay

Ab initio self-consistent-field studies of the structure, energetics and bonding of small gallium arsenide clusters

scholarly article in European Physical Journal D, vol. 33 no. 2, June 1995

Ab initio study of BN nanoarches' surfaces

Ab initio study of native defects in SiC nanotubes

scholarly article in Physical Review B, vol. 74 no. 15, October 2006

Adsorption of NO on the Rh13, Pd13, Ir13, and Pt13 Clusters: A Density Functional Theory Investigation

AlN, GaN, AlxGa1−xN nanotubes and GaN/AlxGa1−xN nanotube heterojunctions

Alloying InAs and InP nanowires for optoelectronic applications: A first principles study

Asymmetric and symmetric triazenido cyclopalladated complexes: Synthesis, structural analysis and DFT calculations

Band-gap design of quaternary (In,Ga)(As,Sb) semiconductors via the inverse-band-structure approach

artículo científico publicado en 2008

Building Hg(II)/Cu(I) multinuclear compounds from mercury bis(phenylselenolate)

Charge distributions in BN nanocones: electric field and tip termination effects

Concerted-exchange mechanism for antistructure pair defects in GaAs

C–S cross-coupling of thiols with aryl iodides under ligand-free conditions using nano copper oxide as a recyclable catalyst in ionic liquid

Defect complexes in GaAs: First-principles calculations

scholarly article in Physical Review B, vol. 56 no. 20, November 1997

Density functional theory investigation of3d,4d, and5d13-atom metal clusters

scholarly article in Physical Review B, vol. 81 no. 15, April 2010

Diameter dependence of mechanical, electronic, and structural properties of InAs and InP nanowires: A first-principles study

scholarly article in Physical Review B, vol. 81 no. 7, February 2010

Diselenoamino acid derivatives as GPx mimics and as substrates of TrxR: in vitro and in silico studies

artículo científico publicado en 2018

Electronic and structural properties of InAs/InP core/shell nanowires: A first principles study

Electronic and structural properties of two mirrored boron-nitride nanocones with 240º disclination

Electronic and structural trends in small GaAs clusters

Electronic properties of BN nanocones under electric fields

article published in 2003

Electronic properties of selected BN nanocones

Energetic and electronic properties of BN nanotube bundle under pressure

Energetics and electronic properties of BN nanocones with pentagonal rings at their apexes

scholarly article in European Physical Journal D, vol. 23 no. 1, April 2003

First principles study of vacancies and Al substitutional impurities in δ-TiN

First-principles study of HgTe/CdTe heterostructures under perturbations preserving time-reversal symmetry

scholarly article in Physical Review B, vol. 90 no. 19, November 2014

First-principles study of the(112¯0)hBN∕(112¯)cBNinterface

scholarly article in Physical Review B, vol. 71 no. 19, May 2005

Formation energy of native defects in BN nanotubes: anab initiostudy

High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator

scholarly article by Jonas Anversa et al published 23 May 2016 in Applied Physics Letters

Hydrogen Adsorption on Carbon-Doped Boron Nitride Nanotube

artículo científico publicado en 2006

Low hole effective mass in thin InAs nanowires

Mn-doped cubic BN as an atomiclike memory device: A density functional study

scholarly article in Physical Review B, vol. 81 no. 19, May 2010

New oxidovanadium(V) complexes of the cation [VO]3+: Synthesis, structural characterization and DFT studies

On the contribution of electron transfer reactions to the quenching of tryptophan fluorescence

On the p-type character of Cd-and Zn-doped InAs nanowires

scientific article published on 17 May 2011

Platinum-Based Nanoalloys PtnTM55–n (TM = Co, Rh, Au): A Density Functional Theory Investigation

Pseudopotential calculations of band gaps and band edges of short-period(InAs)n∕(GaSb)msuperlattices with different substrates, layer orientations, and interfacial bonds

scholarly article in Physical Review B, vol. 77 no. 11, March 2008

Revealing an unusual transparent phase of superhard iron tetraboride under high pressure.

artículo científico publicado en 2014

Structural and electronic studies of Ga3As3, Ga4As3, and Ga3As4

Structural, electronic, and vibrational properties of BxNy (x +y = 6) clusters

article

Studies of the local reactivity of surfaces using chemical based principles

Synthesis and structure of [ReOSe(2-Se-py)3]: A rhenium(V) complex with selenium(0) as a ligand

scholarly article by Roberta Cargnelutti et al published July 2014 in Inorganic Chemistry Communications

Synthesis of symmetric N,O-donor ligands derived from pyridoxal (vitamin B6): DFT studies and structural features of their binuclear chelate complexes with the oxofilic uranyl and vanadyl(V) cations

Synthesis, crystal structure, and optical characteristics of [Pd2Hg4Cl6{Te(DMB)}6]·2DMF, [HgClTe(DMB)]4, and the ring-forming cluster [Pd12(TePh)24]·2DMF

Synthesis, structural and optical studies of several new ditelluroether iodides

Synthesis, structure and SOD activity of Mn complexes with symmetric Schiff base ligands derived from pyridoxal

Technetium complexes with arylselenolato and aryltellurolato ligands.

artículo científico publicado en 2017

The effects of an explicit water environment on the interaction of a single wall carbon nanotube with amino acids: A theoretical study

The influence of the stacking orientation of C and BN stripes in the structure, energetics, and electronic properties of BC2N nanotubes

artículo científico publicado en 2011

The influence of the tip structure and the electric field on BN nanocones

artículo científico publicado en 2005

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

artículo científico publicado en 2011

Theoretical investigation of BN armchair and zigzag nanoarch surfaces

Theoretical investigation of TiB2 nanotubes

Theoretical investigation of the hBN(0001)/cBN(111) interface

Theoretical investigation on the stability and properties of a (10,0) BN–AlN nanotube junction

artículo científico publicado en 2006

Theoretical studies of native defects in cubic boron nitride

scholarly article in Physical Review B, vol. 56 no. 7, August 1997

Theoretical study of Si impurities in BN nanotubes

Theoretical study of defect complexes related with antisites in GaAs

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals.

artículo científico publicado en 2011

Tunable interaction between metal clusters and graphene

scientific article published on 01 August 2017

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

artículo científico

Lista de obras de Paulo Piquini

Ab initio self-consistent-field studies of the structure, energetics and bonding of small gallium arsenide clusters

Ab initio study of BN nanoarches' surfaces

Ab initio study of native defects in SiC nanotubes

Adsorption of NO on the Rh13, Pd13, Ir13, and Pt13 Clusters: A Density Functional Theory Investigation

AlN, GaN, AlxGa1−xN nanotubes and GaN/AlxGa1−xN nanotube heterojunctions

Alloying InAs and InP nanowires for optoelectronic applications: A first principles study

Asymmetric and symmetric triazenido cyclopalladated complexes: Synthesis, structural analysis and DFT calculations

Band-gap design of quaternary (In,Ga)(As,Sb) semiconductors via the inverse-band-structure approach

Building Hg(II)/Cu(I) multinuclear compounds from mercury bis(phenylselenolate)

Charge distributions in BN nanocones: electric field and tip termination effects

Concerted-exchange mechanism for antistructure pair defects in GaAs

C–S cross-coupling of thiols with aryl iodides under ligand-free conditions using nano copper oxide as a recyclable catalyst in ionic liquid

Defect complexes in GaAs: First-principles calculations

Density functional theory investigation of3d,4d, and5d13-atom metal clusters

Diameter dependence of mechanical, electronic, and structural properties of InAs and InP nanowires: A first-principles study

Diselenoamino acid derivatives as GPx mimics and as substrates of TrxR: in vitro and in silico studies

Electronic and structural properties of InAs/InP core/shell nanowires: A first principles study

Electronic and structural properties of two mirrored boron-nitride nanocones with 240º disclination

Electronic and structural trends in small GaAs clusters

Electronic properties of BN nanocones under electric fields

Electronic properties of selected BN nanocones

Energetic and electronic properties of BN nanotube bundle under pressure

Energetics and electronic properties of BN nanocones with pentagonal rings at their apexes

First principles study of vacancies and Al substitutional impurities in δ-TiN

First-principles study of HgTe/CdTe heterostructures under perturbations preserving time-reversal symmetry

First-principles study of the(112¯0)hBN∕(112¯)cBNinterface

Formation energy of native defects in BN nanotubes: anab initiostudy

High pressure driven superconducting critical temperature tuning in Sb2Se3 topological insulator

Hydrogen Adsorption on Carbon-Doped Boron Nitride Nanotube

Low hole effective mass in thin InAs nanowires

Mn-doped cubic BN as an atomiclike memory device: A density functional study

New oxidovanadium(V) complexes of the cation [VO]3+: Synthesis, structural characterization and DFT studies

On the contribution of electron transfer reactions to the quenching of tryptophan fluorescence

On the p-type character of Cd-and Zn-doped InAs nanowires

Platinum-Based Nanoalloys PtnTM55–n (TM = Co, Rh, Au): A Density Functional Theory Investigation

Pseudopotential calculations of band gaps and band edges of short-period(InAs)n∕(GaSb)msuperlattices with different substrates, layer orientations, and interfacial bonds

Revealing an unusual transparent phase of superhard iron tetraboride under high pressure.

Structural and electronic studies of Ga3As3, Ga4As3, and Ga3As4

Structural, electronic, and vibrational properties of BxNy (x +y = 6) clusters

Studies of the local reactivity of surfaces using chemical based principles

Synthesis and structure of [ReOSe(2-Se-py)3]: A rhenium(V) complex with selenium(0) as a ligand

Synthesis of symmetric N,O-donor ligands derived from pyridoxal (vitamin B6): DFT studies and structural features of their binuclear chelate complexes with the oxofilic uranyl and vanadyl(V) cations

Synthesis, crystal structure, and optical characteristics of [Pd2Hg4Cl6{Te(DMB)}6]·2DMF, [HgClTe(DMB)]4, and the ring-forming cluster [Pd12(TePh)24]·2DMF

Synthesis, structural and optical studies of several new ditelluroether iodides

Synthesis, structure and SOD activity of Mn complexes with symmetric Schiff base ligands derived from pyridoxal

Technetium complexes with arylselenolato and aryltellurolato ligands.

The effects of an explicit water environment on the interaction of a single wall carbon nanotube with amino acids: A theoretical study

The influence of the stacking orientation of C and BN stripes in the structure, energetics, and electronic properties of BC2N nanotubes

The influence of the tip structure and the electric field on BN nanocones

The role of electron localization in the atomic structure of transition-metal 13-atom clusters: the example of Co13, Rh13, and Hf13

Theoretical investigation of BN armchair and zigzag nanoarch surfaces

Theoretical investigation of TiB2 nanotubes

Theoretical investigation of the hBN(0001)/cBN(111) interface

Theoretical investigation on the stability and properties of a (10,0) BN–AlN nanotube junction

Theoretical studies of native defects in cubic boron nitride

Theoretical study of Si impurities in BN nanotubes

Theoretical study of defect complexes related with antisites in GaAs

Transition-metal 13-atom clusters assessed with solid and surface-biased functionals.

Tunable interaction between metal clusters and graphene

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

‘One-pot’ synthesis and redox evaluations of chiral chalcogenocysteinol and β-bis-chalcogenoamine derivatives from l-serine methyl ester