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2015

11.Site Dependent Hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation

Autreto, Pedro A S; Galvao, Douglas S

Site Dependent Hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation Journal Article

Mater. Res. Soc. Symp. Proc. , 1726 , 2015.

Resumo | Links | BibTeX | Tags: graphyne, molecular dynamics, reaxFF

2014

10.Inorganic Graphenylene: A Porous Two-Dimensional Material with Tunable Band Gap

Perim Martins, Eric ; Paupitz, Ricardo ; da Autreto, Pedro Alves Silva ; Galvao, Douglas Soares

Inorganic Graphenylene: A Porous Two-Dimensional Material with Tunable Band Gap Journal Article

The Journal of Physical Chemistry C, 118 (41), pp. 23670–23674, 2014.

Resumo | Links | BibTeX | Tags: boron nitride, molecular dynamics, porous graphene

9.Mechanical properties and fracture dynamics of silicene membranes

van T. Botari E. Perim, Autreto Duin Paupitz Galvao P A S A C T R D S

Mechanical properties and fracture dynamics of silicene membranes Journal Article

Phys. Chem. Chem. Phys., 16 , pp. 19417–19423, 2014.

Resumo | Links | BibTeX | Tags: mechanical properties, molecular dynamics, silicene

8.Site-dependent hydrogenation on graphdiyne

Autreto, PAS ; de Sousa, JM ; Galvao, DS

Site-dependent hydrogenation on graphdiyne Journal Article

Carbon, 77 , pp. 829–834, 2014.

Resumo | Links | BibTeX | Tags: graphdiynes, graphynes, molecular dynamics, reaxFF

7.Low-density three-dimensional foam using self-reinforced hybrid two-dimensional atomic layers

Vinod, Soumya ; Tiwary, Chandra Sekhar ; da Silva Autreto, Pedro Alves ; Taha-Tijerina, Jaime ; Ozden, Sehmus ; Chipara, Alin Cristian ; Vajtai, Robert ; Galvao, Douglas S; Narayanan, Tharangattu N; Ajayan, Pulickel M

Low-density three-dimensional foam using self-reinforced hybrid two-dimensional atomic layers Journal Article

Nature communications, 5 , 2014.

Resumo | Links | BibTeX | Tags: boron nitride, foams, graphene, molecular dynamics

2013

6.Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes

Perim, E; Autreto, PAS ; Paupitz, R; Galvao, DS

Dynamical aspects of the unzipping of multiwalled boron nitride nanotubes Journal Article

Physical Chemistry Chemical Physics, 15 (44), pp. 19147–19150, 2013.

Resumo | BibTeX | Tags: boron nitride, molecular dynamics, reaxFF

5.Graphene to fluorographene and fluorographane: a theoretical study

Paupitz, R; Autreto, Pedro AS ; Legoas, SB ; Srinivasan, Goverapet S; van Duin, Adri CT ; Galvao, DS

Graphene to fluorographene and fluorographane: a theoretical study Journal Article

Nanotechnology, 24 (3), pp. 035706, 2013.

Resumo | Links | BibTeX | Tags: fluorographane, fluorographene, graphene, molecular dynamics, reaxFF

4.Fracture Patterns of Boron Nitride Nanotubes

Perim, Eric ; Santos, Ricardo Paupitz ; da Autreto, Pedro Alves Silva ; Galvao, Douglas S

Fracture Patterns of Boron Nitride Nanotubes Journal Article

MRS Proceedings, 1526 , pp. mrsf12–1526, 2013.

BibTeX | Tags: boron nitride, graphene, molecular dynamics

3.Graphyne Oxidation: Insights From a Reactive Molecular Dynamics Investigation

Machado, LD ; Autreto, PAS ; Galvao, DS

Graphyne Oxidation: Insights From a Reactive Molecular Dynamics Investigation Journal Article

MRS Proceedings, 1549 , pp. 53–58, 2013.

Resumo | Links | BibTeX | Tags: graphynes, molecular dynamics

2.On the Dynamics of Graphdiyne Hydrogenation

Autreto, PA ; de Sousa, JM ; Galvao, DS

On the Dynamics of Graphdiyne Hydrogenation Journal Article

MRS Proceedings, 1549 , pp. 59–64, 2013.

Resumo | Links | BibTeX | Tags: graphynes, molecular dynamics, reaxFF

1.The Hydrogenation Dynamics of h-BN Sheets

Perim, Eric ; Paupitz, Ricardo ; Autreto, PAS ; Galvao, DS

The Hydrogenation Dynamics of h-BN Sheets Journal Article

MRS Proceedings, 1549 , pp. 91–98, 2013.

Resumo | Links | BibTeX | Tags: boron nitride, molecular dynamics, reaxFF

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