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2015

8.Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation

Cano-Marquez, Abraham G; Schmidt, Wesller G; Ribeiro-Soares, Jenaina ; Cançado, Luiz Gustavo ; Rodrigues, Wagner N; Santos, Adelina P; Furtado, Clascidia A; Autreto, Pedro AS ; Paupitz, Ricardo ; Galv~ao, Douglas S; others,

Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation Journal Article

Nature Scientific reports, 5 , 2015.

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

7.Ambient solid-state mechano-chemical reactions between functionalized carbon nanotubes

Kabbani, Mohamad A; Tiwary, Chandra Sekhar; Autreto, Pedro AS; Brunetto, Gustavo; Som, Anirban; Krishnadas, KR; Ozden, Sehmus; Hackenberg, Ken P; Gong, Yongi; Galvao, Douglas S; others,

Ambient solid-state mechano-chemical reactions between functionalized carbon nanotubes Journal Article

Nature communications, 6 (7291), 2015.

Resumo | Links | BibTeX | Tags: ab initio, carbon nanotubes, graphene, molecular dynamics, nanoribbons, reaxFF, unzipping

6.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

5.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

2013

4.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

3.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

2.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

1.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