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160 entradas « 1 de 8 »
1. Malviya, Kirtman D; Oliveira, Eliezer F; Autreto, Pedro A S; Ajayan, Pulickel M; Galvao, D S; Tiwary, Candra S; Chattopadhyay, Kumanio : Mixing the immiscible through high-velocity mechanical impacts: an experimental and theoretical study. Em: Journal of Physics D: Applied Physics, 52 (44), pp. 445304, 2019. (Tipo: Journal Article | Resumo | Links | BibTeX)
2.de Sousa, Jose Moreira ; da Autreto, Pedro Silva ; Galvao, Douglas Soares : Hydrogenation Dynamics Process of Single-wall Carbon Nanotube Twisted (under review). Em: 2019. (Tipo: Journal Article | BibTeX)
3.de Sousa JM;, Bizao RA; Sousa Filho VP; Aguiar AL; Coluci VR; Pugno NM; Girao EC; Souza Filho AG; Galvao DS : Elastic Properties of Graphyne-based Nanotubes. 2019, (ArXiv preprint.). (Tipo: Online | Resumo | Links | BibTeX)
4.de Sousa JM;, Bizao RA; Sousa Filho VP; Aguiar AL; Coluci VR; Pugno NM; Girao EC; Souza Filho AG; Galvao DS : Elastic Properties of Graphyne-Based Nanotubes. Em: Computational Materials Science, 170 , pp. 109153, 2019. (Tipo: Journal Article | Resumo | Links | BibTeX)
5. Fonseca, AF ; Dantas, SO ; Galvao, DS ; Zhang, D; Sinnott, SB : The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study (under review). Em: 2019. (Tipo: Journal Article | BibTeX)
6. Rout Arpan; Gumaste, Anurag; Pandey Praful; Oliveira Eliezer; Demiss Solomon; Mahesh; Bhatt Chintan; Raphael Kiran; Ayyagari Ravi; Autreto Pedro; Palit Mithun; Femi Olu Emmanuel; Galvao Douglas; Arora Amit; Tiwary Chandra P: Bio-inspired Aluminum Composite reinforced with Soft polymer with enhanced strength and plasticity (under review). Em: 2019. (Tipo: Journal Article | BibTeX)
7. Fonseca AF; Dantas, SO; Galvao DS; Zhang Sinnott SB D;: The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study. 2019, (ArXiv preprint). (Tipo: Online | Resumo | Links | BibTeX)
8. Fonseca AF; Dantas, SO; Galvao DS; Zhang Sinnott SB D;: The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study (under review). Em: 2019. (Tipo: Journal Article | BibTeX)
9. Routa, Arpan; Pandeyb, Praful; Oliveira, Eliezer Fernando; da Autreto, Pedro Alves Silva; Gumastea, Anurag; Singha, Amit; Galvao, Douglas Soares; Aroraa, Amit; Tiwary, Chandra Sekhar: Atomically locked interfaces of metal (Aluminum) and Polymer (Polypropylene) using mechanical friction. Em: Polymer, 169 , pp. 148-153, 2019. (Tipo: Journal Article | Resumo | BibTeX)
10. Oliveira Eliezer F; Autreto, Pedro AS; Woellner Cristiano Galvao Douglas F; S: On the mechanical properties of protomene: A theoretical investigation. Em: Computational Materials Science, 161 , pp. 190-198, 2019. (Tipo: Journal Article | Resumo | BibTeX)
11. Bhowmick Sanjit; Ozden, Sehmus; Bizão Rafael Machado Leonardo Dantas; Asif SA Syed; Pugno Nicola Galvao Douglas Tiwary Chandra Sekhar; Ajayan PM A; M; S;: High temperature quasistatic and dynamic mechanical behavior of interconnected 3D carbon nanotube structures. Em: Carbon, 142 , pp. 291-299, 2019. (Tipo: Journal Article | Resumo | Links | BibTeX)
12. Solis, Daniel ; Damasceno Borges, Daiane ; Woellner, Cristiano ; Galvao, Douglas : Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures (invited paper). Em: ACS Applied Materials and Interfaces, 11 , pp. 2670−2676, 2019. (Tipo: Journal Article | Resumo | Links | BibTeX)
13.de Sousa, JM ; Aguiar, AL ; Girao, EC ; Fonseca, Alexandre F; AG Filho, Souza ; Galvao, Douglas S: Mechanical Properties and Fracture Patterns of Pentagraphene Membranes (under review). Em: 2019. (Tipo: Journal Article | BibTeX)
14. Fonseca, Alexandre F; Galvao, Douglas S: Self-tearing and self-peeling of folded graphene nanoribbons. Em: Carbon, 143 , pp. 230-239, 2019. (Tipo: Journal Article | Resumo | Links | BibTeX)
15. Collins Sean P; Perim, Eric; Daff Thomas Skaf Munir Galvao Douglas Soares; Woo Tom D; S; K: Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage. Em: The Journal of Physical Chemistry C, 123 , pp. 1050-1058, 2019. (Tipo: Journal Article | Resumo | Links | BibTeX)
16. Owuor, Peter Samora; Inthong, Suchittra; Sajadi, Seyed Mohammad; Intawin, Pratthana; Chipara, Alin C; Woellner, Cristiano F; Sayed, Farheen N; Tsang, Harvey H; Stender, Anthony; Vajtai, Robert; Pengpat, Kamonpan; Eitssayeam, Sukum; Galvao, Douglas S; Lou, Jun; Tiwary, Chandra Sekhar; Ajayan, Pulickel M: Elastic and ‘transparent bone’ as an electrochemical separator. Em: Materials Chemistry Today, 12 , pp. 132-138, 2019. (Tipo: Journal Article | Resumo | Links | BibTeX)
17. Oliveira Eliezer F; Autreto, Pedro AS; Woellner Cristiano Galvao Douglas F; S: Mechanical Properties of Protomene: A Molecular Dynamics Investigation. Em: MRS Advances, 2019. (Tipo: Journal Article | Resumo | Links | BibTeX)
18. Nakar, Dekel; Gordeev, Georgy; Machado, Leonardo D; Popovitz-Biro, Ronit; Rechav, Katya; Oliveira, Eliezer F; Kusch, Patryk; Jorio, Ado; Galvao, Douglas S; Reich, Stephanie; Joselevich, Ernesto: Few-Wall Carbon Nanotube Coils (under review). Em: 2019. (Tipo: Journal Article | BibTeX)
19. Eliezer F Oliveira Pedro AS Autreto, Cristiano Woellner Douglas Galvao F S: Mechanical Properties of Protomene: A Molecular Dynamics Investigation. 2018, (preprint arXiv:1810.09924v1 ). (Tipo: Online | Resumo | Links | BibTeX)
20. Alexandre F. Fonseca, Douglas Galvao S: Self-tearing and self-peeling of folded graphene nanoribbons. 2018, (preprint arXiv:1808.08872). (Tipo: Online | Resumo | Links | BibTeX)
160 entradas « 1 de 8 »

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2019

160.Mixing the immiscible through high-velocity mechanical impacts: an experimental and theoretical study

Malviya, Kirtman D; Oliveira, Eliezer F; Autreto, Pedro A S; Ajayan, Pulickel M; Galvao, D S; Tiwary, Candra S; Chattopadhyay, Kumanio

Mixing the immiscible through high-velocity mechanical impacts: an experimental and theoretical study Journal Article

Journal of Physics D: Applied Physics, 52 (44), pp. 445304, 2019.

Resumo | Links | BibTeX | Tags: Mechanical Properties, Metal, Molecular Dynamics

159.

de Sousa, Jose Moreira ; da Autreto, Pedro Silva ; Galvao, Douglas Soares

Hydrogenation Dynamics Process of Single-wall Carbon Nanotube Twisted (under review) Journal Article

2019.

BibTeX | Tags: Carbon Nanotubes, Hydrogenation, Mechanical Properties, Molecular Dynamics

158.Elastic Properties of Graphyne-based Nanotubes

de Sousa JM;, Bizao RA; Sousa Filho VP; Aguiar AL; Coluci VR; Pugno NM; Girao EC; Souza Filho AG; Galvao DS

Elastic Properties of Graphyne-based Nanotubes Online

2019, (ArXiv preprint.).

Resumo | Links | BibTeX | Tags: DFT, Graphynes, Molecular Dynamics, Nanotubes

157.Elastic Properties of Graphyne-Based Nanotubes

de Sousa JM;, Bizao RA; Sousa Filho VP; Aguiar AL; Coluci VR; Pugno NM; Girao EC; Souza Filho AG; Galvao DS

Elastic Properties of Graphyne-Based Nanotubes Journal Article

Computational Materials Science, 170 , pp. 109153, 2019.

Resumo | Links | BibTeX | Tags: DFT, Graphynes, Molecular Dynamics, Nanotubes

156.

Fonseca, AF ; Dantas, SO ; Galvao, DS ; Zhang, D; Sinnott, SB

The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study (under review) Journal Article

2019.

BibTeX | Tags: C60, Graphene, Molecular Dynamics

155.

Rout Arpan; Gumaste, Anurag; Pandey Praful; Oliveira Eliezer; Demiss Solomon; Mahesh; Bhatt Chintan; Raphael Kiran; Ayyagari Ravi; Autreto Pedro; Palit Mithun; Femi Olu Emmanuel; Galvao Douglas; Arora Amit; Tiwary Chandra P

Bio-inspired Aluminum Composite reinforced with Soft polymer with enhanced strength and plasticity (under review) Journal Article

2019.

BibTeX | Tags: Metal, Molecular Dynamics, Polymers

154.The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study

Fonseca AF; Dantas, SO; Galvao DS; Zhang Sinnott SB D;

The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study Online

2019, (ArXiv preprint).

Resumo | Links | BibTeX | Tags: C60, Graphene, Molecular Dynamics

153.

Fonseca AF; Dantas, SO; Galvao DS; Zhang Sinnott SB D;

The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study (under review) Journal Article

2019.

BibTeX | Tags: C60, Graphene, Molecular Dynamics

152.Atomically locked interfaces of metal (Aluminum) and Polymer (Polypropylene) using mechanical friction

Routa, Arpan; Pandeyb, Praful; Oliveira, Eliezer Fernando; da Autreto, Pedro Alves Silva; Gumastea, Anurag; Singha, Amit; Galvao, Douglas Soares; Aroraa, Amit; Tiwary, Chandra Sekhar

Atomically locked interfaces of metal (Aluminum) and Polymer (Polypropylene) using mechanical friction Journal Article

Polymer, 169 , pp. 148-153, 2019.

Resumo | BibTeX | Tags: Composites, Metal, Molecular Dynamics, Polymers

151.On the mechanical properties of protomene: A theoretical investigation

Oliveira Eliezer F; Autreto, Pedro AS; Woellner Cristiano Galvao Douglas F; S

On the mechanical properties of protomene: A theoretical investigation Journal Article

Computational Materials Science, 161 , pp. 190-198, 2019.

Resumo | BibTeX | Tags: Fracture, Mechanical Properties, Molecular Dynamics, protomene

150.High temperature quasistatic and dynamic mechanical behavior of interconnected 3D carbon nanotube structures

Bhowmick Sanjit; Ozden, Sehmus; Bizão Rafael Machado Leonardo Dantas; Asif SA Syed; Pugno Nicola Galvao Douglas Tiwary Chandra Sekhar; Ajayan PM A; M; S;

High temperature quasistatic and dynamic mechanical behavior of interconnected 3D carbon nanotube structures Journal Article

Carbon, 142 , pp. 291-299, 2019.

Resumo | Links | BibTeX | Tags: CNT, Fracture, Mechanical Properties, Molecular Dynamics

149.Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures (invited paper)

Solis, Daniel ; Damasceno Borges, Daiane ; Woellner, Cristiano ; Galvao, Douglas

Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures (invited paper) Journal Article

ACS Applied Materials and Interfaces, 11 , pp. 2670−2676, 2019.

Resumo | Links | BibTeX | Tags: graphdiynes, Graphynes, Molecular Dynamics, Scrolls

148.

de Sousa, JM ; Aguiar, AL ; Girao, EC ; Fonseca, Alexandre F; AG Filho, Souza ; Galvao, Douglas S

Mechanical Properties and Fracture Patterns of Pentagraphene Membranes (under review) Journal Article

2019.

BibTeX | Tags: Fracture, Molecular Dynamics, pentagraphene

147.Self-tearing and self-peeling of folded graphene nanoribbons

Fonseca, Alexandre F; Galvao, Douglas S

Self-tearing and self-peeling of folded graphene nanoribbons Journal Article

Carbon, 143 , pp. 230-239, 2019.

Resumo | Links | BibTeX | Tags: Fracture, Graphene, Mechanical Properties, Molecular Dynamics

146.Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage

Collins Sean P; Perim, Eric; Daff Thomas Skaf Munir Galvao Douglas Soares; Woo Tom D; S; K

Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage Journal Article

The Journal of Physical Chemistry C, 123 , pp. 1050-1058, 2019.

Resumo | Links | BibTeX | Tags: Gas Storage, Molecular Dynamics, Monte Carlo, Schwarzites, Scrolls

145.Elastic and ‘transparent bone’ as an electrochemical separator

Owuor, Peter Samora; Inthong, Suchittra; Sajadi, Seyed Mohammad; Intawin, Pratthana; Chipara, Alin C; Woellner, Cristiano F; Sayed, Farheen N; Tsang, Harvey H; Stender, Anthony; Vajtai, Robert; Pengpat, Kamonpan; Eitssayeam, Sukum; Galvao, Douglas S; Lou, Jun; Tiwary, Chandra Sekhar; Ajayan, Pulickel M

Elastic and ‘transparent bone’ as an electrochemical separator Journal Article

Materials Chemistry Today, 12 , pp. 132-138, 2019.

Resumo | Links | BibTeX | Tags: biomaterials, Bone, Characterization, electrodes, Modeling, Molecular Dynamics

144.Mechanical Properties of Protomene: A Molecular Dynamics Investigation

Oliveira Eliezer F; Autreto, Pedro AS; Woellner Cristiano Galvao Douglas F; S

Mechanical Properties of Protomene: A Molecular Dynamics Investigation Journal Article

MRS Advances, 2019.

Resumo | Links | BibTeX | Tags: Fracture, Mechanical Properties, Molecular Dynamics, protomene

143.

Nakar, Dekel; Gordeev, Georgy; Machado, Leonardo D; Popovitz-Biro, Ronit; Rechav, Katya; Oliveira, Eliezer F; Kusch, Patryk; Jorio, Ado; Galvao, Douglas S; Reich, Stephanie; Joselevich, Ernesto

Few-Wall Carbon Nanotube Coils (under review) Journal Article

2019.

BibTeX | Tags: Carbon Nanotubes, Molecular Dynamics, Nanocoils, Raman

2018

142.Mechanical Properties of Protomene: A Molecular Dynamics Investigation

Eliezer F Oliveira Pedro AS Autreto, Cristiano Woellner Douglas Galvao F S

Mechanical Properties of Protomene: A Molecular Dynamics Investigation Online

2018, (preprint arXiv:1810.09924v1 ).

Resumo | Links | BibTeX | Tags: Fracture, Mechanical Properties, Molecular Dynamics, protomene

141. Self-tearing and self-peeling of folded graphene nanoribbons

Alexandre F. Fonseca, Douglas Galvao S

Self-tearing and self-peeling of folded graphene nanoribbons Online

2018, (preprint arXiv:1808.08872).

Resumo | Links | BibTeX | Tags: Fracture, graphene nanoribbons, Mechanical Properties, Molecular Dynamics

140.Underwater Adhesive using Solid–liquid Polymer Mixes

Chipara, A C; Tsafack, T; Owuor, P S; Yeon, J; Junkermeier, C E; van Duin, A C T; Bhowmick, S; Asif, S A S; Radhakrishnan, S; Park, J H; Brunetto, G; Kaipparettu, B A; Galvão, D S; Chipara, M; Lou, J; Tsang, H H; Dubey, M; Vajtai, R; Tiwary, C S; Ajayan, P M

Underwater Adhesive using Solid–liquid Polymer Mixes Journal Article

Materials Today Chemistry, 9 , pp. 149-157, 2018.

Resumo | Links | BibTeX | Tags: Adhesives, DFT, Molecular Dynamics, Polymer

139.On the mechanical properties of novamene: a fully atomistic molecular dynamics and DFT investigation

Oliveira, Eliezer F; Autreto, Pedro A S; Woellner, Cristiano F; Galvao, Douglas S

On the mechanical properties of novamene: a fully atomistic molecular dynamics and DFT investigation Journal Article

Carbon, 139 , pp. 782-788, 2018.

Resumo | Links | BibTeX | Tags: carbon allotropes, DFT, Molecular Dynamics, novamenes

138.Synthesis and 3D Interconnected Nanostructured h-BN-Based Biocomposites by Low-Temperature Plasma Sintering: Bone Regeneration Applications

Gautam, Chandkiram; Chakravarty, Dibyendu; Woellner, Cristiano F; Mishra, Vijay Kumar; Ahamad, Naseer; Gautam, Amarendra; Ozden, Sehmus; Jose, Sujin; Biradar, Santosh Kumar; Vajtai, Robert; Trivedi, Ritu; Tiwary, Chandra Sekhar; Galvao, Douglas S; Ajayan, P M

Synthesis and 3D Interconnected Nanostructured h-BN-Based Biocomposites by Low-Temperature Plasma Sintering: Bone Regeneration Applications Journal Article

ACS Omega, 3 (6), pp. 6013–6021, 2018.

Resumo | Links | BibTeX | Tags: BN, Composites, Molecular Dynamics, sintering

137.Exfoliation of a non-van der Waals material from iron ore hematite

Balan, Aravind Puthirath; Radhakrishnan, Sruthi; Woellner, Cristiano F; Sinha, Shyam K; Deng, Liangzi; de los Reyes, Carlos; Rao, Manmadha; Paulose, Maggie; Neupane, Ram; Vajtai, Robert; Chu, Ching-Wu; Costin, Gelu; Galvao, Douglas S; Marti, Angel A; van Aken, Peter; Varghese, Oomman K; Tiwary, Chandra Sekhar; Anantharaman, M R; Ajayan, Pulickel M

Exfoliation of a non-van der Waals material from iron ore hematite Journal Article

Nature Nanotechnology, 13 , pp. 602–610, 2018.

Resumo | Links | BibTeX | Tags: DFT, Hematene, Molecular Dynamics, van der Waals solids

136.Scale Effects on the Ballistic Penetration of Graphene Sheets

Bizao, Rafael A; Machado, Leonardo D; de Sousa, Jose M; Pugno, Nicola M; Galvao, Douglas S

Scale Effects on the Ballistic Penetration of Graphene Sheets Journal Article

Nature Scientific Reports, 8 , pp. 6750, 2018.

Resumo | Links | BibTeX | Tags: Fracture, Graphene, impact, Molecular Dynamics

135.Experimental and computational investigation of reduced graphene oxide nanoplatelets stabilized in poly(styrene sulfonate) sodium salt

de Celina M Miyazaki Marco AE Maria, Daiane Damasceno Borges Cristiano Woellner Gustavo Brunetto Alexandre Fonseca Carlos JL Constantino Marcelo Pereira-da-Silva Abner Siervo Douglas Galvao Antonio Riul Jr F F A S

Experimental and computational investigation of reduced graphene oxide nanoplatelets stabilized in poly(styrene sulfonate) sodium salt Journal Article

Journal of Materials Science, 53 (14), pp. 10049-10056, 2018.

Resumo | Links | BibTeX | Tags: Molecular Dynamics, Polymers

134.On the mechanical properties of novamene: a fully atomistic molecular dynamics and DFT investigation

Oliveira Eliezer F.; Autreto, Pedro Woellner Cristiano Galvao Douglas A S ; F ; S

On the mechanical properties of novamene: a fully atomistic molecular dynamics and DFT investigation Online

2018, (preprint ArXiv:1804.07215).

Resumo | Links | BibTeX | Tags: carbon allotropes, DFT, Molecular Dynamics, novamenes

133.Consolidation of Functionalized Graphene at Ambient Temperature via Mechano-chemistry

Kabbani, Mohamad A; Kochat, Vidya; Bhowmick, Sanjit; Soto, Matias; Som, Anirban; Krishnadas, K R; Woellner, Cristiano F; Jaques, Ygor M; Barrera, Enrique V; Asif, Syed; Vajtai, Robert; Pradeep, Thalappil; Galvão, Douglas S; Kabbani, Ahmad T; Tiwary, Chandra Sekhar; Ajayan, Pulickel M

Consolidation of Functionalized Graphene at Ambient Temperature via Mechano-chemistry Journal Article

Carbon, 134 (8), pp. 491-499, 2018.

Resumo | Links | BibTeX | Tags: DFT, Graphene, Mechanochemistry, Molecular Dynamics

132.Virtually Imprinted Polymers (VIPs): Understanding Molecularly Templated Materials via Molecular Dynamics Simulations

Zink, Stefan; Moura, Francisco Alirio; da Autreto, Pedro Alves Silva; Galvao, Douglas Soares; Mizaikoff, Boris

Virtually Imprinted Polymers (VIPs): Understanding Molecularly Templated Materials via Molecular Dynamics Simulations Journal Article

Physical Chemistry Chemical Physics, 20 , pp. 13145-13152, 2018.

Resumo | Links | BibTeX | Tags: MIPs, Molecular Dynamics

131.Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions

de Cristiano F Woellner Leonardo D Machado, Pedro AS Autreto Jose Sousa M; Galvao, Douglas S

Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions Journal Article

Physical Chemistry Chemical Physics, 20 , pp. 4911-4916, 2018.

Resumo | Links | BibTeX | Tags: Fracture, impact, Molecular Dynamics, scroll

130.Schwarzites for Natural Gas Storage: A Grand-Canonical Monte Carlo Study

Borges, Daiane Damasceno; Galvao, Douglas S

Schwarzites for Natural Gas Storage: A Grand-Canonical Monte Carlo Study Journal Article

MRS Advances, 3 (1-2), pp. 115-120, 2018.

Resumo | Links | BibTeX | Tags: Gas Storage, Mechanical Properties, Molecular Dynamics, Monte Carlo, Schwarzites

129.Water/alcohol separation via layered oxide graphene membranes

Borges, Daiane Damasceno; Woellner, Cristiano F; Autreto, Pedro A S; Galvao, Douglas S

Water/alcohol separation via layered oxide graphene membranes Journal Article

MRS Advances, 3 (1-2), pp. 109-114, 2018.

Resumo | Links | BibTeX | Tags: Filtration, Graphene, Molecular Dynamics

128.On hardening silver nanocubes by high velocity impacts: a fully atomistic molecular dynamics investigation

Oliveira, Eliezer Fernando ; da Autreto, Pedro Alves Silva ; Galvao, Douglas Soares

On hardening silver nanocubes by high velocity impacts: a fully atomistic molecular dynamics investigation Journal Article

Journal of Materials Science, 53 (10), pp. 7486–7492, 2018.

Resumo | Links | BibTeX | Tags: Fracture, impact, Molecular Dynamics, silver

127.Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

de Sousa, J M; Aguiar, A L; Girao, E C; Fonseca, Alexandre F; Filho, Souza A G; Galvao, Douglas S

Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study Journal Article

MRS Advances, 3 (1-2), pp. 97-102, 2018.

Resumo | Links | BibTeX | Tags: Fracture, Molecular Dynamics, pentagraphene

126.Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: entropic versus enthalpic factors

Daiane Damasceno Borges Cristiano F Woellner, Pedro AS Autreto Douglas Galvao S

Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: entropic versus enthalpic factors Journal Article

Carbon, 127 , pp. 280-286, 2018.

Resumo | Links | BibTeX | Tags: Filtration, Graphene, Molecular Dynamics

125.Self-Driven Graphene Tearing and Peeling: A Fully Atomistic Molecular Dynamics Investigation

Fonseca, Alexandre F; Galvao, Douglas S

Self-Driven Graphene Tearing and Peeling: A Fully Atomistic Molecular Dynamics Investigation Journal Article

MRS Advances, 3 (8-9), pp. 460-465, 2018.

Resumo | Links | BibTeX | Tags: Fracture, Graphene, Molecular Dynamics

124.Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation

Woellner, Cristiano F; Botari, Tiago; Perim, Eric; Galvao, Douglas S

Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation Journal Article

MRS Advances, pp. 1-6, 2018.

Resumo | Links | BibTeX | Tags: Mechanical Properties, Molecular Dynamics, Schwarzites

123.Mechanical Properties of Ultralow Density Graphene Oxide/Polydimethylsiloxane Foams

Woellner, Cristiano F; Owuor, Peter S; Li, Tong; Vinod, Soumya; Ozden, Sehmus; Kosolwattana, Suppanat; Bhowmick, Sanjit; Duy, Luong X; Salvatierra, Rodrigo V; Wei, Bingqing; Asif, Syed A S; Tour, James M; Vajtai, Robert; Lou, Jun; Galvão, Douglas S; Tiwary, Chandra S; Ajayan, Pulickel. M

Mechanical Properties of Ultralow Density Graphene Oxide/Polydimethylsiloxane Foams Journal Article

MRS Advances, 3 (1-2), pp. 61-66, 2018.

Resumo | Links | BibTeX | Tags: foams, Mechanical Properties, Molecular Dynamics

122.Molecular Dynamics Simulations of Ballistic Penetration of Pentagraphene Sheets

Azevedo, David L; Bizao, Rafael A; Galvao, Douglas S

Molecular Dynamics Simulations of Ballistic Penetration of Pentagraphene Sheets Online

2018, (preprint arXiv:1801.05346).

Resumo | Links | BibTeX | Tags: Fracture, Molecular Dynamics, pentagraphene

121.Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation

Woellner, Cristiano F; Botari, Tiago; Perim, Eric; Galvao, Douglas S

Mechanical Properties of Schwarzites - A Fully Atomistic Reactive Molecular Dynamics Investigation Online

2018, (preprint arXiv:1801.05639).

Resumo | Links | BibTeX | Tags: Mechanical Properties, Molecular Dynamics, Schwarzites

120.Self-Driven Graphene Tearing and Peeling: A Fully Atomistic Molecular Dynamics Investigation

Fonseca, Alexandre F; Galvao, Douglas S

Self-Driven Graphene Tearing and Peeling: A Fully Atomistic Molecular Dynamics Investigation Online

2018, (preprint arXiv:1801.05354).

Resumo | Links | BibTeX | Tags: Fracture, Graphene, Molecular Dynamics

119.Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation

de Sousa, J M; Aguiar, A L; Girao, E C; Fonseca, Alexandre F; Filho, Souza A G; Galvao, Douglas S

Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation Journal Article

MRS Advances, 3 (1-2), pp. 67-72, 2018.

Resumo | Links | BibTeX | Tags: Fracture, Molecular Dynamics, phagraphene

118.Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

de Sousa, J M; Aguiar, A L; Girao, E C; Fonseca, Alexandre F; Filho, Sousa A G; Galvao, Douglas S

Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study Online

2018, (preprint arXiv:1801.04269).

Resumo | Links | BibTeX | Tags: Fracture, Molecular Dynamics, Nanotubes, pentagraphene

117.Improving Graphene-metal Contacts: Thermal Induced Polishing

Oliveira, Eliezer Fernando; Santos, Ricardo Paupitz; da Autreto, Pedro Alves Silva; Stanislav Moshkalev, ; Galvao, Douglas Soares

Improving Graphene-metal Contacts: Thermal Induced Polishing Online

2018, (preprint ArXiv:1801.04785).

Resumo | Links | BibTeX | Tags: contacts, Graphene, Molecular Dynamics, thermal properties

116.Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation

de Sousa, Jose M; Aguiar, Acrisio L; Girao, Eduardo C; Fonseca, Alexandre F; Antonio G. Sousa Filho, ; Galvao, Douglas S

Mechanical Properties of Phagraphene Membranes: A Fully Atomistic Molecular Dynamics Investigation Online

2018, (preprint arXiv:1801.04292).

Resumo | Links | BibTeX | Tags: Fracture, Mechanical Properties, Molecular Dynamics, phagraphene

115.Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

de Sousa, Jose M; Aguiar, Acrisio L; Girao, Eduardo C; Fonseca, Alexandre F; Antonio G. Souza Filho, ; Galvao, Douglas S

Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study Online

2018, (preprint arXiv:1801.04269).

Resumo | Links | BibTeX | Tags: Fracture, Molecular Dynamics, pentagraphene

114.Molecular Dynamics Simulations of Ballistic Penetration of Pentagraphene Sheets

Azevedo, David L; Bizao, Rafael A; Galvao, Douglas S

Molecular Dynamics Simulations of Ballistic Penetration of Pentagraphene Sheets Journal Article

MRS Advances, 3 (8-9), pp. 431-435, 2018.

Resumo | Links | BibTeX | Tags: Fracture, Molecular Dynamics, pentagraphene

113.Hybrid 2D Nanostructures for Mechanical Reinforcement and Thermal Conductivity Enhancement in Polymer Composite

M, Ajayan Pulickel; Woellner, Cristiano F; Owuor, Peter S; Trigueiro, Joao P C; Machado, Leonardo D; Silva, Wellington M; Kosolwattana, Suppanat; Jaques, Ygor M; Silva, Carlos J R; Pedrotti, Jairo; Tiwary, Chandra S; Chipara, Alin C; Galvao, Douglas; Chopra, Nitin; Odeh, Ihab N; Silva, Glaura G

Hybrid 2D Nanostructures for Mechanical Reinforcement and Thermal Conductivity Enhancement in Polymer Composite Journal Article

Composites Science and Technology, 159 (5), pp. 103-110, 2018.

Resumo | Links | BibTeX | Tags: Composites, Molecular Dynamics

112.Silver Hardening via Hypersonic Impacts

Oliveira, Eliezer Fernando; da Autreto, Pedro Alves Silva; Galvao, Douglas Soares

Silver Hardening via Hypersonic Impacts Journal Article

MRS Advances, 3 (8-9), pp. 489-494, 2018.

Resumo | Links | BibTeX | Tags: Fracture, impact, Molecular Dynamics, silver

111.Improving Graphene-metal Contacts: Thermal Induced Polishing

Oliveira, Eliezer Fernando; Paupitz, Ricardo; da Autreto, Pedro Alves Silva; Moshkalev, Stanislav; Galvao, Douglas Soares

Improving Graphene-metal Contacts: Thermal Induced Polishing Journal Article

MRS Advances, 3 (1-2), pp. 73-78, 2018.

Resumo | Links | BibTeX | Tags: contacts, Graphene, Molecular Dynamics, thermal properties

2017

110.Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions

de Cristiano F Woellner Leonardo D Machado, Pedro AS Autreto Jose Sousa M; Galvao, Douglas S

Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions Online

2017, (preprint ArXiv:1711.00378).

Resumo | Links | BibTeX | Tags: Fracture, impacts, Molecular Dynamics, Scrolls

109.Multi-scale Geometric Design Principles Applied to 3D Printed Schwartizes

Sajadi, Seyed Mohammad; Owuor, Peter Samora; Schara, Steven; Woellner, Cristiano F; Rodrigues, Varlei; Vajtai, Robert; Lou, Jun; Galvao, Douglas S; Tiwary, Chandra Sekhar; Ajayan, Pulickel M

Multi-scale Geometric Design Principles Applied to 3D Printed Schwartizes Journal Article

Advanced Materials, 2017 , pp. 1704820, 2017.

Resumo | Links | BibTeX | Tags: 3D printing, Mechanical Properties, Molecular Dynamics, Schwarzites

108.Nanoscale deformation and friction characteristics of atomically thin WSe2 and heterostructure using nanoscratch and Raman spectroscopy

Manimunda, P; Nakanishi, Y; Jaques, YM ; Susarla, S; Woellner, CF ; Bhowmick, S; Asif, SAS ; Galvao, DS ; Tiwary, CS ; Ajayan, PM

Nanoscale deformation and friction characteristics of atomically thin WSe2 and heterostructure using nanoscratch and Raman spectroscopy Journal Article

2D Materials, 4 (4), pp. 045005, 2017.

Resumo | Links | BibTeX | Tags: Chalcogenides, Heterostructures, Molecular Dynamics

107.Lightweight Hexagonal Boron Nitride Foam for CO2 Absorption

Owuor, Peter Samora ; Park, Ok-Kyung ; Woellner, Cristiano F; Jalilov, Almaz S; Susarla, Sandhya ; Joyner, Jarin ; Ozden, Sehmus ; Duy, LuongXuan ; Villegas Salvatierra, Rodrigo ; Vajtai, Robert ; Tour, James M; Lou, Jun ; Galvao, Douglas S; Tiwary, Chandra S; Ajayan, P M

Lightweight Hexagonal Boron Nitride Foam for CO2 Absorption Journal Article

ACS Nano, 11 (8), pp. 8944–8952, 2017.

Resumo | Links | BibTeX | Tags: foams, Mechanical Properties, Molecular Dynamics

106.Synthesis, characterization and computational simulation of graphene nanoplatelets stabilized in poly (styrene sulfonate) sodium salt

Miyazaki, Celina M; Maria, Marco AE ; Borges, Daiane Damasceno ; Woellner, Cristiano F; Brunetto, Gustavo ; Fonseca, Alexandre F; Constantino, Carlos JL ; Pereira-da-Silva, Marcelo A; de Siervo, Abner ; Galvao, Douglas S; Riul Jr., Antonio

Synthesis, characterization and computational simulation of graphene nanoplatelets stabilized in poly (styrene sulfonate) sodium salt Online

2017, (preprint arXiv:1702.00250).

Resumo | Links | BibTeX | Tags: Graphene, Molecular Dynamics, Polymers

105.Mechanical properties and fracture patterns of graphene (graphitic) nanowiggles

Bizao, Rafael A; Botari, Tiago ; Perim, Eric ; Pugno, Nicola M; Galvao, Douglas S

Mechanical properties and fracture patterns of graphene (graphitic) nanowiggles Journal Article

Carbon, 119 , pp. 431-437, 2017, (See also ArxIv version: https://arxiv.org/abs/1702.01100).

Resumo | Links | BibTeX | Tags: Graphene, Molecular Dynamics, NanoRibbons, Nanowiggles

104.Mechanical Properties and Fracture Patterns of Pentagraphene Membranes

de Sousa, JM ; Aguiar, AL ; Girao, EC ; Fonseca, Alexandre F; AG Filho, Souza ; Galvao, Douglas S

Mechanical Properties and Fracture Patterns of Pentagraphene Membranes Online

2017, (preprint arXiv:1703.03789).

Resumo | Links | BibTeX | Tags: DFT, Mechanical Properties, Molecular Dynamics, pentagraphene

103.High Toughness in Ultralow Density Graphene Oxide Foam

Peter Samora Owuor Cristiano F Woellner, Tong Li Soumya Vinod Sehmus Ozden Suppanat Kosolwattana Sanjit Bhowmick Luong Xuan Duy Rodrigo Salvatierra Bingqing Wei Syed AS Asif James Tour Robert Vajtai Jun Lou Douglas Galvão Chandra Sekhar Tiwary Pulickel Ajayan V M S

High Toughness in Ultralow Density Graphene Oxide Foam Journal Article

Advanced Materials Interfaces, 4 (10), pp. 1700030, 2017.

Resumo | Links | BibTeX | Tags: foams, graphene oxide, Mechanical Properties, Molecular Dynamics

102.Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes

Splugues, Vinicius ; da Silva Autreto, Pedro Alves ; Galvao, Douglas S

Hydrogenation Dynamics of Biphenylene Carbon (Graphenylene) Membranes Journal Article

MRS Advances, 2017 , pp. 1-6, 2017.

Resumo | Links | BibTeX | Tags: Graphene, Hydrogenation, Molecular Dynamics

101.Mechanical Properties and Fracture Patterns of Graphene (Graphitic) Nanowiggles

Bizao, Rafael A; Botari, Tiago ; Perim, Eric ; Pugno, Nicola M; Galvao, Douglas S

Mechanical Properties and Fracture Patterns of Graphene (Graphitic) Nanowiggles Online

2017, (preprint arXiv:1702.01100).

Resumo | Links | BibTeX | Tags: Graphene, Mechanical Properties, Molecular Dynamics, Nanowiggles

100.Water Permeation through Layered Graphene-based Membranes: A Fully Atomistic Molecular Dynamics Investigation

Borges, Daiane D; Woellner, Cristiano F; Autreto, Pedro AS ; Galvao, Douglas S

Water Permeation through Layered Graphene-based Membranes: A Fully Atomistic Molecular Dynamics Investigation Online

2017, (preprint arXiv:1702.00250).

Resumo | Links | BibTeX | Tags: Graphene, Molecular Dynamics, water

99.Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls

Solis, Daniel ; Woellner, Cristiano F; Borges, Daiane D; Galvao, Douglas S

Mechanical and Thermal Stability of Graphyne and Graphdiyne Nanoscrolls Journal Article

MRS Advances, 2017 , pp. 129-134, 2017.

Resumo | Links | BibTeX | Tags: graphdiyne, Graphyne, Molecular Dynamics, Scrolls

98.Permeation of Water Nanodroplets on Carbon Nanotubes Forests

Jaques, Ygor M; Galvao, Douglas S

Permeation of Water Nanodroplets on Carbon Nanotubes Forests Journal Article

MRS Advances, 2017 , pp. 123-128, 2017.

Resumo | Links | BibTeX | Tags: cnt forests, Droplet, Molecular Dynamics

97.Nanodroplets Behavior on Graphdiyne Membranes

Jaques, Ygor M; Galvao, Douglas S

Nanodroplets Behavior on Graphdiyne Membranes Journal Article

MRS Advances, 2017 , pp. 1-6, 2017.

Resumo | Links | BibTeX | Tags: Droplet, graphdiynes, Molecular Dynamics, water

96.Scale Effects on the Ballistic Penetration of Graphene Sheets

Bizao, Rafael A; Machado, Leonardo D; de Sousa, Jose M; Pugno, Nicola M; Galvao, Douglas S

Scale Effects on the Ballistic Penetration of Graphene Sheets Online

2017, (preprint arXiv:1701.07367).

Resumo | Links | BibTeX | Tags: ballistic impacts, Fracture, Graphene, Molecular Dynamics

95.Structural Reinforcement through Liquid Encapsulation

Alin Cristian Chipara Peter Samora Owuor, Sanjit Bhowmick Gustavo Brunetto SA Asif Mircea Chipara Robert Vajtai Jun Lou Douglas Galvao Chandra Sekhar Tiwary Pulickel Ajayan S M

Structural Reinforcement through Liquid Encapsulation Journal Article

Advanced Materials Interfaces, 4 , pp. 1600781, 2017.

Resumo | Links | BibTeX | Tags: Mechanical Properties, Molecular Dynamics, solid-liquid interfaces

94.Silver Hardening via Hypersonic Impacts

Oliveira, Eliezer Fernando; Pedro Alves da Silva Autreto, ; Galvao, Douglas Soares

Silver Hardening via Hypersonic Impacts Online

2017, (preprint arXiv:1801.04780).

Resumo | Links | BibTeX | Tags: Fracture, impact, Molecular Dynamics, silver

93.One-step electrodeposited 3D-ternary composite of zirconia nanoparticles, rGO and polypyrrole with enhanced supercapacitor performance

Alves, Ana Paula P; Koizumi, Ryota ; Samanta, Atanu ; Machado, Leonardo D; Singh, Abhisek K; Galvao, Douglas S; Silva, Glaura G; Tiwary, Chandra S; Ajayan, Pulickel M

One-step electrodeposited 3D-ternary composite of zirconia nanoparticles, rGO and polypyrrole with enhanced supercapacitor performance Journal Article

Nano Energy, 31 , pp. 225-232, 2017.

Resumo | Links | BibTeX | Tags: Molecular Dynamics, Polymers, supercapacitors, Zirconia

2016

92.Enhanced supercapacitor performance of a 3D architecture tailored using atomically thin rGO–MoS 2 2D sheets

Sujin P Jose Chandra Sekhar Tiwary, Suppanat Kosolwattana Prasanth Raghavan Leonardo Machado Chandkiram Gautam Prasankumar Jarin Joyner Sehmus Ozden Douglas Galvao PM Ajayan D T S

Enhanced supercapacitor performance of a 3D architecture tailored using atomically thin rGO–MoS 2 2D sheets Journal Article

RSC Advances, 6 , pp. 93384-93393, 2016.

Resumo | Links | BibTeX | Tags: Chalcogenides, DFT, graphene oxide, Molecular Dynamics

91.Synthesis and porous h-BN 3D architectures for effective humidity and gas sensors Authors

P. M. Gautam, Chandkiram ; Tiwary, Chandra Sekhar ; Machado, Leonardo D; Jose, Sujin ; Ozden, Sehmus ; Biradar, Santoshkumar ; Galvao, Douglas S; Sonker, Rakesh K; Yadav, B C; Vajtai, Robert ; Ajayan,

Synthesis and porous h-BN 3D architectures for effective humidity and gas sensors Authors Journal Article

RSC Advances, 6 (91), pp. 87888-87896, 2016.

Resumo | Links | BibTeX | Tags: Boron Nitride tubes, Modeling, Molecular Dynamics, Sensors

90.Ballistic Fracturing of Carbon Nanotubes

Sehmus Ozden Leonardo D Machado, ChandraSekhar Tiwary Pedro AS Autreto Robert Vajtai Enrique Barrera Douglas Galvao Pulickel Ajayan V S M

Ballistic Fracturing of Carbon Nanotubes Journal Article

ACS Applied Materials & Interfaces, 8 (37), pp. 24819-24825, 2016.

Resumo | Links | BibTeX | Tags: Ballistic Impact, Carbon Nanotubes, Molecular Dynamics

89.A generic approach for mechano-chemical reactions between carbon nanotubes of different functionalities

Mohamad A Kabbani Chandra Sekhar Tiwary, Anirban Som KR Krishnadas Pedro AS Autreto Sehmus Ozden Kunttal Keyshar Ken Hackenberg Alin Christian Chipara Douglas Galvao Robert Vajtai Ahmad Kabbani Thalappil Pradeep Pulickel Ajayan S T M

A generic approach for mechano-chemical reactions between carbon nanotubes of different functionalities Journal Article

Carbon, 104 , pp. 196-202, 2016.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, DFT, Fracture, Mechano-chemistry, Molecular Dynamics

88.3D Porous Graphene by Low-Temperature Plasma Welding for Bone Implants

da Dibyendu Chakravarty Chandra Sekhar Tiwary, Cristano Woellner Sruthi Radhakrishnan Soumya Vinod Sehmus Ozden Pedro Alves Silva Autreto Sanjit Bhowmick Syed Asif Sendurai Mani Douglas Galvao Pulickel F A S M

3D Porous Graphene by Low-Temperature Plasma Welding for Bone Implants Journal Article

Advanced Materials, 28 (40), pp. 8959-8967, 2016.

Resumo | Links | BibTeX | Tags: Graphene, Molecular Dynamics, Plasma Welding

87.Mechano-chemical stabilization of three-dimensional carbon nanotube aggregates

Ryota Koizumi Amelia HC Hart, Gustavo Brunetto Sanjit Bhowmick Peter Owuor John Hamel Anieph Gentles Sehmus Ozden Jun Lou Robert Vajtai SA Syed Asif Douglas Galvão CS Tiwary PM Ajayan S T X S

Mechano-chemical stabilization of three-dimensional carbon nanotube aggregates Journal Article

Carbon, 110 , pp. 27-33, 2016.

Resumo | Links | BibTeX | Tags: Mechano-chemistry, Molecular Dynamics, Nanotubes

86.Synthesis of ultralow density 3D graphene–CNT foams using a two-step method

Soumya Vinod Chandra Sekhar Tiwary, Leonardo Machado Sehmus Ozden Robert Vajtai Douglas Galvao Pulickel Ajayan D S M

Synthesis of ultralow density 3D graphene–CNT foams using a two-step method Journal Article

Nanoscale, 8 (35), pp. 15857-15863, 2016.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, foams, Molecular Dynamics

85.Mechanical and structural properties of graphene-like carbon nitride sheets

JM de Sousa T Botari, Perim RA Bizao Douglas Galvao E S

Mechanical and structural properties of graphene-like carbon nitride sheets Journal Article

RSC Advances, 6 (80), pp. 76915-76921, 2016.

Resumo | Links | BibTeX | Tags: carbon nitrides sheets, Mechanical Properties, Molecular Dynamics

84.Giant and Tunable Anisotropy of Nanoscale Friction in Graphene

Clara M Almeida Rodrigo Prioli, Benjamin Fragneaud Luiz Gustavo Cançado Ricardo Paupitz Douglas Galvão Marcelo De Cicco Marcos Menezes Carlos Achete Rodrigo Capaz S G A B

Giant and Tunable Anisotropy of Nanoscale Friction in Graphene Journal Article

Nature Scientific Reports, 6 , pp. 31569, 2016.

Resumo | Links | BibTeX | Tags: DFT, Graphene, Molecular Dynamics, Tribology

83.Graphone (one-side hydrogenated graphene) formation on different substrates

Cristiano Francisco Woellner Pedro Alves da Silva Autreto, Douglas Galvao S

Graphone (one-side hydrogenated graphene) formation on different substrates Online

2016.

Resumo | Links | BibTeX | Tags: Graphene, graphone, Molecular Dynamics

82.The structural and dynamical aspects of boron nitride nanotubes under high velocity impacts

Leonardo D Machado Sehmus Ozden, ChandraSekhar Tiwary Pedro AS Autreto Robert Vajtai Enrique Barrera Douglas Galvao Pulickel Ajayan V S M

The structural and dynamical aspects of boron nitride nanotubes under high velocity impacts Journal Article

Physical Chemistry Chemical Physics, 18 , pp. 14776-14781, 2016.

Resumo | Links | BibTeX | Tags: Ballistic Impact, Boron Nitride tubes, CNT, Fracture, Molecular Dynamics

81.Graphene healing mechanisms: A theoretical investigation

Botari, Tiago ; Paupitz, Ricardo ; da Silva Autreto, Pedro Alves ; Galvao, Douglas S

Graphene healing mechanisms: A theoretical investigation Journal Article

Carbon, 99 , pp. 302-309, 2016.

Resumo | Links | BibTeX | Tags: Graphene, healing, Molecular Dynamics

80.Defect-Free Carbon Nanotube Coils

Nitzan Shadmi Anna Kremen, Yiftach Frenkel Zachary Lapin Leonardo Machado Sergio Legoas Ora Bitton Katya Rechav Ronit Popovitz-Biro Douglas Galvão Ado Jorio Lukas Novotny Beena Kalisky J D B S; Joselevich, Ernesto

Defect-Free Carbon Nanotube Coils Journal Article

Nano Letters, 16 (4), pp. 2152–2158, 2016.

Resumo | Links | BibTeX | Tags: CNT, Coils, Molecular Dynamics, Synthesis, TEM

79.Controlled 3D Carbon Nanotube Structures by Plasma Welding

andPulickel Sehmus Ozden Gustavo Brunetto, Karthiselva Douglas Galvão Ajit Roy Srinivasa Bakshi Chandra Tiwary Ajayan N S S R S M

Controlled 3D Carbon Nanotube Structures by Plasma Welding Journal Article

Advanced Materials Interfaces, 2016 , pp. 1500755, 2016.

Resumo | Links | BibTeX | Tags: 3D networks, Carbon Nanotubes, Elasticity, Molecular Dynamics

78.One Side-Graphene Hydrogenation (Graphone): Substrate Effects

Cristiano Francisco Woellner Pedro Alves da Silva Autreto, Douglas Galvao S

One Side-Graphene Hydrogenation (Graphone): Substrate Effects Journal Article

MRS Advances, 2016 , 2016.

Resumo | Links | BibTeX | Tags: Graphane, Graphene, graphone, Molecular Dynamics

77.Evaluation of carbon nanoscroll materials for post-combustion CO2 capture

Daff, Thomas D; Collins, Sean P; Durekova, Hana ; Perim, E; Skaf, Munir S; Galvão, Douglas S; Woo, Tom K

Evaluation of carbon nanoscroll materials for post-combustion CO2 capture Journal Article

Carbon, 101 , pp. 218–225, 2016.

Resumo | Links | BibTeX | Tags: CO2 capture, Molecular Dynamics, Scrolls

76.Nanodroplets Impacting on Graphene

Jaques, Ygor M; Brunetto, Gustavo ; Galvao, Douglas S

Nanodroplets Impacting on Graphene Online

2016, ((ArXiv preprint)).

Resumo | Links | BibTeX | Tags: Droplet, Graphene, Molecular Dynamics

75.Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation

de Sousa, Jose Moreira ; Machado, Leonardo Dantas ; Woellner, Cristiano Francisco ; da Autreto, Pedro Alves Silva ; Galvao, Douglas S

Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation Online

2016, ((ArXiv Preprint)).

Resumo | Links | BibTeX | Tags: Ballistic Impact, Molecular Dynamics, Scrolls

74.One Side-Graphene Hydrogenation (Graphone): Substrate Effects

Woellner, Cristiano Francisco ; da Autreto, Pedro Alves Silva ; Galvao, Douglas S

One Side-Graphene Hydrogenation (Graphone): Substrate Effects Online

2016, visited: 18.01.2016, ((ArXiv preprint)).

Resumo | Links | BibTeX | Tags: Graphane, Graphene, graphone, Molecular Dynamics

73.Strain Rate Dependent Shear Plasticity in Graphite Oxide

Vinod, Soumya ; Tiwary, Chandra Sekhar ; Machado, Leonardo Dantas ; Ozden, Sehmus ; Shaw, Preston ; Cho, Juny ; Vajtai, Robert ; Galvao, Douglas Soares ; Ajayan, Pulickel M

Strain Rate Dependent Shear Plasticity in Graphite Oxide Journal Article

Nano Letters, 16 (2), pp. 1127–1131, 2016.

Resumo | Links | BibTeX | Tags: graphene oxide, Molecular Dynamics, plasticity

2015

72.Hydrogenation Dynamics of Twisted Carbon Nanotubes

de Sousa, Jose M; Autreto, Pedro A S; Galvao, Douglas S

Hydrogenation Dynamics of Twisted Carbon Nanotubes Online

2015, (ArXiv preprint).

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Hydrogenation, Mechanical Properties, Molecular Dynamics

71.Zirconia-Nanoparticle-Reinforced Morphology-Engineered Graphene-Based Foams

Dibyendu Chakravarty Chandra Sekhar Tiwary, Leonardo Dantas Machado Gustavo Brunetto Soumya Vinod Ram Manohar Yadav Douglas Galvao Shrikant Joshi Govindan Sundararajan Pulickel Ajayan S V M

Zirconia-Nanoparticle-Reinforced Morphology-Engineered Graphene-Based Foams Journal Article

Advanced Materials, 27 (31), pp. 4534–4543, 2015.

Resumo | Links | BibTeX | Tags: Electronic Structure, Mechanical Properties, Mole, Molecular Dynamics, Nanoparticles, Zirconia

70.Burning Graphene Layer-by-Layer

Victor A Ermakov Andrei V Alaferdov, Alfredo Vaz Eric Perim Pedro AS Autreto Ricardo Paupitz Douglas Galvao Stanislav Moshkalev R S A

Burning Graphene Layer-by-Layer Journal Article

Nature Scientific Reports, 5 , pp. 11546, 2015.

Resumo | Links | BibTeX | Tags: Burning, Graphene, Molecular Dynamics, TEM

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

Abraham G Cano-Marquez Wesller G Schmidt, Jenaina Ribeiro-Soares Luiz Gustavo Cançado Wagner Rodrigues Adelina Santos Clascidia Furtado Pedro AS Autreto Ricardo Paupitz Douglas Galvão Ado Jorio N P A S

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

Nature Scientific Reports, 5 , pp. 10408, 2015.

Resumo | Links | BibTeX | Tags: Gold Nanotips, Molecular Dynamics, Nanocones

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

Mohamad A Kabbani Chandra Sekhar Tiwary, Pedro AS Autreto Gustavo Brunetto Anirban Som KR Krishnadas Sehmus Ozden Ken Hackenberg Yongi Gong Douglas Galvao Robert Vajtai Ahmad Kabbani Thalappil Pradeep Pulickel Ajayan P S T M

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

Nature Communications, 6 , pp. 7291, 2015.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Chemical Reactions, Electronic Structure, Molecular Dynamics, top20

67.Linear Carbon Chains Under High Pressure Conditions

Nadia Ferreira Andrade Acrísio L Aguiar, Yoong Ahm Kim Morinobu Endo Paulo TC Freire Gustavo Bruneto Douglas Soares Galvao Mildred Dresselhaus Antonio Gomes Souza Filho S

Linear Carbon Chains Under High Pressure Conditions Journal Article

The Journal of Physical Chemistry C, 119 (19), pp. 10669–10676, 2015.

Resumo | Links | BibTeX | Tags: Atomic Chains, Carbon Nanotubes, Electronic Structure, Molecular Dynamics, Raman

66.Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

MJ Lagos PAS Autreto, Bettini Sato SO Dantas DS Galvao Ugarte J F D

Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains Journal Article

Journal of Applied Physics, 117 (9), pp. 094301, 2015.

Resumo | Links | BibTeX | Tags: Metallic Nanowires, Molecular Dynamics, TEM, Theory of Electronic Indices

65.Novel Nanoscroll Structures from Carbon Nitride Layers

Eric Perim, Douglas Galvao S

Novel Nanoscroll Structures from Carbon Nitride Layers Online

2015, (ArXiv Draft MRS Proceedings, 1726, mrsf14-1726-j05-02 (2015)).

Resumo | Links | BibTeX | Tags: carbon nitride, Molecular Dynamics, Scrolls

64.A Brief Review on Syntheses, Structures and Applications of Nanoscrolls

E. Perim L. D. Machado, Galvao D S

A Brief Review on Syntheses, Structures and Applications of Nanoscrolls Online

2015, (ArXiv draft of Frontiers in Materials, 1 pp. 31, 2014).

Resumo | Links | BibTeX | Tags: Molecular Dynamics, Scrolls

63.Site dependent hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation

Pedro A. S. Autreto, Douglas Galvao S

Site dependent hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation Online

2015, (ArXiv draft of MRS Proceedings, 1726, mrsf14-1726-j02-02 (2015)).

Resumo | Links | BibTeX | Tags: Graphynes, Hydrogenation, Molecular Dynamics

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

Pedro A. S. Autreto, Douglas Galvao S

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

1726 (mrsf14-1726-j02-02), 2015, (MRS Proceedings, 1726, mrsf14-1726-j02-02 ).

Resumo | Links | BibTeX | Tags: Graphynes, Hydrogenation, Molecular Dynamics

61.Novel Nanoscroll Structures from Carbon Nitride Layers

Eric Perim, Douglas Galvao S

Novel Nanoscroll Structures from Carbon Nitride Layers Proceeding

1726 (mrsf14-1726-j05-02), 2015, (MRS Proceedings, 1726, mrsf14-1726-j05-02 ).

Resumo | Links | BibTeX | Tags: carbon nitride, Molecular Dynamics, nanoscrolls

60.High Pressure Induced Binding Between Linear Carbon Chains and Nanotubes

Gustavo Brunettoa Nadia F. Andradea, Douglas Galvao Antonio Souza Filho S G

High Pressure Induced Binding Between Linear Carbon Chains and Nanotubes Proceeding

1752 (53-58), 2015, (MRS Proceedings, 1752, pp 53-58).

Resumo | Links | BibTeX | Tags: CNT encapsulation, Electronic Structure, Linear Chains, Molecular Dynamics

2014

59.A Brief Review on Syntheses, Structures, and Applications of Nanoscrolls

Perim, Eric ; Machado, Leonardo Dantas ; Galvao, Douglas Soares

A Brief Review on Syntheses, Structures, and Applications of Nanoscrolls Journal Article

Frontiers in Materials, 1 , pp. 31, 2014, (Invited Review Paper).

Resumo | Links | BibTeX | Tags: Molecular Dynamics, Scrolls

58.High Pressure Induced Binding Between Linear Carbon Chains and Nanotubes

Brunetto, Gustavo ; Andrade, Nadia F; Galvao, Douglas S; Antonio Filho, Souza G

High Pressure Induced Binding Between Linear Carbon Chains and Nanotubes Proceeding

2014.

Resumo | Links | BibTeX | Tags: Atomic Chains, Carbon Nanotubes, Molecular Dynamics

57.Novel Nanoscroll Structures from Carbon Nitride Layers

Perim, Eric ; Galvao, Douglas S

Novel Nanoscroll Structures from Carbon Nitride Layers Journal Article

ChemPhysChem, 15 (11), pp. 2367–2371, 2014.

Resumo | Links | BibTeX | Tags: carbon nitride, Molecular Dynamics, Scrolls

56.Mechanical Properties of Graphene Nanowiggles

Bizao, RA ; Botari, T; Galvao, DS

Mechanical Properties of Graphene Nanowiggles Proceeding

Cambridge University Press, 1658 , 2014.

Resumo | Links | BibTeX | Tags: Graphene, Molecular Dynamics, NanoRibbons, Nanowiggles

2013

55.Dynamics of the formation of carbon nanotube serpentines

LD Machado SB Legoas, JS Soares Shadmi Jorio Joselevich DS Galvão N A E

Dynamics of the formation of carbon nanotube serpentines Journal Article

Physical Review Letters, 110 (10), pp. 105502, 2013.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Molecular Dynamics, Serpentines, top20

54.Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation

Perim, Eric ; Paupitz, Ricardo ; Galvao, Douglas S

Controlled route to the fabrication of carbon and boron nitride nanoscrolls: A molecular dynamics investigation Journal Article

Journal of Applied Physics, 113 (5), pp. 054306, 2013.

Resumo | Links | BibTeX | Tags: Boron Nitride, Carbon Nanotubes, Graphene, Molecular Dynamics, Scrolls

53.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 | Links | BibTeX | Tags: Boron Nitride, Mechanical Properties, Molecular Dynamics, Unzipping

52.On the Dynamics of Graphdiyne Hydrogenation

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

On the Dynamics of Graphdiyne Hydrogenation Proceeding

Cambridge University Press, 1549 , 2013.

Resumo | Links | BibTeX | Tags: Graphdyine, Graphynes, Hydrogenation, Molecular Dynamics

51.The Hydrogenation Dynamics of h-BN Sheets

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

The Hydrogenation Dynamics of h-BN Sheets Proceeding

Cambridge University Press, 1549 , 2013.

Resumo | Links | BibTeX | Tags: Boron Nitride, Hydrogenation, Molecular Dynamics, Nanotubes

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

Machado, LD ; Autreto, PAS ; Galvao, DS

Graphyne Oxidation: Insights From a Reactive Molecular Dynamics Investigation Proceeding

Cambridge University Press, 1549 , 2013.

Resumo | Links | BibTeX | Tags: Graphdyine, Graphyne, Molecular Dynamics, Oxidation

2012

49.Boron Nitride Nanoscrolls

Perim, E; Galvao, DS

Boron Nitride Nanoscrolls Journal Article

Physicæ Proceedings, 1 (1), pp. 2, 2012.

Resumo | Links | BibTeX | Tags: Boron Nitride, Molecular Dynamics, Scrolls

48.Graphene to Fluorographene: A Reactive Molecular Dynamics Study

Autreto, PAS ; Galvao, Douglas S; Santos, Ricardo PB ; Legoas, SB

Graphene to Fluorographene: A Reactive Molecular Dynamics Study Journal Article

Physicæ Proceedings, 1 (1), pp. 3, 2012.

Resumo | Links | BibTeX | Tags: Graphanes, Graphene, Molecular Dynamics

47.Multi-Million Fully Atomistic Molecular Dynamics Simulations of Yarn Formation from Carbon Nanotube Forests

Machado, Leonardo D; Legoas, Sergio B; Galvao, Douglas S

Multi-Million Fully Atomistic Molecular Dynamics Simulations of Yarn Formation from Carbon Nanotube Forests Proceeding

Cambridge University Press, 1407 , 2012.

Resumo | Links | BibTeX | Tags: Carbon Nanotube Forests, Carbon Nanotubes, Molecular Dynamics, Yarns

46.On the Unzipping Mechanisms of Carbon Nanotubes: Insights from Reactive Molecular Dynamics Simulations

dos Santos, Ricardo P; Autreto, Pedro A; Perim, Eric ; Brunetto, Gustavo ; Galvao, Douglas S

On the Unzipping Mechanisms of Carbon Nanotubes: Insights from Reactive Molecular Dynamics Simulations Proceeding

Cambridge University Press, 1451 , 2012.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Molecular Dynamics, Unzipping

45.On the unzipping of multiwalled carbon nanotubes

Dos Santos, RPB ; Perim, E; Autreto, PAS ; Brunetto, Gustavo ; Galvao, DS

On the unzipping of multiwalled carbon nanotubes Journal Article

Nanotechnology, 23 (46), pp. 465702, 2012.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Fracture, Molecular Dynamics, Unzipping

44.Tribological Properties of Graphene and Boron-Nitride Layers: A Fully Atomistic Molecular Dynamics Study

dos Santos, Ricardo P; Machado, Leonardo D; Legoas, Sergio B; Galvao, Douglas S

Tribological Properties of Graphene and Boron-Nitride Layers: A Fully Atomistic Molecular Dynamics Study Proceeding

Cambridge University Press, 1407 , 2012.

Resumo | Links | BibTeX | Tags: Boron Nitride, Graphene, Molecular Dynamics, Tribology

2011

43.A Fully Atomistic Reactive Molecular Dynamics Study on the Formation of Graphane from Graphene Hydrogenated Membranes.

Autreto, Pedro AS ; Flores, Marcelo Z; Legoas, Sergio B; Santos, Ricardo PB ; Galvao, Douglas S

A Fully Atomistic Reactive Molecular Dynamics Study on the Formation of Graphane from Graphene Hydrogenated Membranes. Proceeding

Cambridge University Press, 1284 , 2011.

Resumo | Links | BibTeX | Tags: Graphane, Graphene, Hydrogenation, Molecular Dynamics

42.On the formation of carbon nanotube serpentines: insights from multi-million atom molecular dynamics simulation

Machado, Leonardo D; Legoas, Sergio B; Soares, Jaqueline S; Shadmi, Nitzan ; Jorio, Ado ; Joselevich, Ernesto ; Galvao, Douglas S

On the formation of carbon nanotube serpentines: insights from multi-million atom molecular dynamics simulation Proceeding

Cambridge University Press, 1284 , 2011.

Resumo | Links | BibTeX | Tags: Mechanical Properties, Molecular Dynamics, Serpentines

41.Ordered phases of encapsulated diamondoids into carbon nanotubes

Legoas, SB ; Dos Santos, RPB ; Troche, KS ; Coluci, VR ; Galvao, DS

Ordered phases of encapsulated diamondoids into carbon nanotubes Journal Article

Nanotechnology, 22 (31), pp. 315708, 2011.

Resumo | Links | BibTeX | Tags: CNT encapsulation, Diamondoids, Molecular Dynamics

40.Stability and Dynamics of Boron Nitride Nanoscrolls

Perim, Eric ; Galvao, Douglas S

Stability and Dynamics of Boron Nitride Nanoscrolls Proceeding

Cambridge University Press, 1307 , 2011.

Resumo | Links | BibTeX | Tags: Boron Nitride, Molecular Dynamics, Scrolls

39.The First Molecular Wheel: A Theoretical Investigation

Brunetto, Gustavo ; Sato, Fernando ; Bouju, Xavier ; Galvao, Douglas S

The First Molecular Wheel: A Theoretical Investigation Proceeding

Cambridge University Press, 1286 , 2011.

Resumo | Links | BibTeX | Tags: Molecular Dynamics, Molecular Electronics, Nanowheel

38.van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study

Azevedo, David L; Sato, Fernando ; Gomes de Sousa Filho, Antonio ; Galvao, Douglas S

van der Waals potential barrier for cobaltocene encapsulation into single-walled carbon nanotubes: classical molecular dynamics and ab initio study Journal Article

Molecular Simulation, 37 (9), pp. 746–751, 2011.

Resumo | Links | BibTeX | Tags: CNT encapsulation, Cobaltocene, Molecular Dynamics

2010

37.$beta$-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study

Moreira, E; Lemos, V; Galvao, DS ; Azevedo, DL

$beta$-Carotene encapsulation into single-walled carbon nanotubes: a theoretical study Journal Article

Molecular Simulation, 36 (13), pp. 1031–1034, 2010.

Resumo | Links | BibTeX | Tags: Beta-carotene, CNT encapsulation, Molecular Dynamics

36.Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation

Garcez, Karl M; Moreira, Edvan ; Azevedo, David L; Galvao, Douglas S

Neon atoms oscillating inside carbon and boron nitride nanotubes: a fully atomistic molecular dynamics investigation Journal Article

Molecular Simulation, 36 (9), pp. 639–643, 2010.

Resumo | Links | BibTeX | Tags: Boron Nitride, Encapsulation, Molecular Dynamics, Nanotubes

2009

35.C60-derived nanobaskets: stability, vibrational signatures, and molecular trapping

Dos Santos, SG ; Pires, MS ; Lemos, V; Freire, VN ; Caetano, EWS ; Galvao, DS ; Sato, F; Albuquerque, EL

C60-derived nanobaskets: stability, vibrational signatures, and molecular trapping Journal Article

Nanotechnology, 20 (39), pp. 395701, 2009.

Resumo | Links | BibTeX | Tags: Fullerenes, Molecular Dynamics, nanobaskets, nanobowls

34.The structure and dynamics of boron nitride nanoscrolls

Perim, Eric ; Galvao, Douglas S

The structure and dynamics of boron nitride nanoscrolls Journal Article

Nanotechnology, 20 (33), pp. 335702, 2009.

Resumo | Links | BibTeX | Tags: Boron Nitride, Molecular Dynamics, Scrolls

2008

33.A molecular dynamics study of the rotational dynamics and polymerization of C60 in C60-cubane crystals

Coluci, Vitor ; Sato, Fernando ; Braga, Scheila F; Skaf, Munir S; Galvao, Douglas S

A molecular dynamics study of the rotational dynamics and polymerization of C60 in C60-cubane crystals Journal Article

MRS Proceedings, 1130 , pp. 1130–W06, 2008.

Resumo | Links | BibTeX | Tags: Cubanes, Molecular Dynamics, Molecular Machines, Rotor-Stator

32.Carbon nanotubes as reinforcement elements of composite nanotools

Nakabayashi, D; Moreau, ALD ; Coluci, VR ; Galvao, DS ; Cotta, MA ; Ugarte, D

Carbon nanotubes as reinforcement elements of composite nanotools Journal Article

Nano letters, 8 (3), pp. 842–847, 2008.

Resumo | Links | BibTeX | Tags: AFM tips, Carbon Nanotubes, Molecular Dynamics, Nanocomposites, Tribology

31.Rotational dynamics and polymerization of C60 in C60-cubane crystals: A molecular dynamics study

Coluci, Vitor R; Sato, Fernando ; Braga, Scheila F; Skaf, Munir S; Galvao, Douglas S

Rotational dynamics and polymerization of C60 in C60-cubane crystals: A molecular dynamics study Journal Article

The Journal of Chemical Physics, 129 (6), pp. 064506, 2008.

Resumo | Links | BibTeX | Tags: C60, C70, Cubanes, Fullerenes, Molecular Dynamics, Rotor-Stator

2007

30.Atomistic study of the encapsulation of diamondoids inside carbon nanotubes

Troche, Karla S; Coluci, Vitor R; Galvao, Douglas S

Atomistic study of the encapsulation of diamondoids inside carbon nanotubes Journal Article

arXiv preprint arXiv:0707.1777, 2007.

Resumo | Links | BibTeX | Tags: CNT encapsulation, Diamondoids, Molecular Dynamics

29.Atomistic simulations of the mechanical properties of'super'carbon nanotubes

Coluci, Vitor R; Pugno, Nicola M; Dantas, Socrates O; Galvao, Douglas S; Jorio, Ado

Atomistic simulations of the mechanical properties of'super'carbon nanotubes Journal Article

Nanotechnology, 18 (33), pp. 335702, 2007.

Resumo | Links | BibTeX | Tags: Fracture, Mechanical Properties, Molecular Dynamics, Super Carbons

28.Cobaltocene encapsulation into single-walled carbon nanotubes: A molecular dynamics investigation

Azevedo, David L; Sato, Fernando ; Galvao, Douglas S; others,

Cobaltocene encapsulation into single-walled carbon nanotubes: A molecular dynamics investigation Journal Article

arXiv preprint arXiv:0707.3831, 2007.

Resumo | Links | BibTeX | Tags: CNT encapsulation, Cobaltocene, Molecular Dynamics

27.Electronic and Mechanical Properties of Super Carbon Nanotube Networks

Coluci, VR ; Dantas, SO ; Jorio, A; Galvao, DS

Electronic and Mechanical Properties of Super Carbon Nanotube Networks Proceeding

Warrendale, Pa.; Materials Research Society; 1999, 963 , 2007.

Resumo | Links | BibTeX | Tags: Fracture, Mechanical Properties, Molecular Dynamics, Super Carbons

26.Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study

Braga, SF ; Coluci, VR ; Baughman, RH ; Galvao, DS

Hydrogen storage in carbon nanoscrolls: An atomistic molecular dynamics study Journal Article

Chemical Physics Letters, 441 (1), pp. 78–82, 2007.

Resumo | Links | BibTeX | Tags: Hydrogen Storage, Molecular Dynamics, Scrolls

25.Mechanical properties of carbon nanotube networks by molecular mechanics and impact molecular dynamics calculations

Coluci, VR ; Dantas, SO ; Jorio, A; Galvao, DS

Mechanical properties of carbon nanotube networks by molecular mechanics and impact molecular dynamics calculations Journal Article

Physical Review B, 75 (7), pp. 075417, 2007.

Resumo | Links | BibTeX | Tags: Fracture, Mechanical Properties, Molecular Dynamics, Super Carbons

24.Nanotube-or graphene-based nanoarmors

Pugno, Nicola ; Coluci, V; Galvao, DS

Nanotube-or graphene-based nanoarmors Book Chapter

Computational & Experimental Analysis of Damaged Materials, pp. 145-154 , 2007.

Resumo | Links | BibTeX | Tags: Elasticity, Mechanical Properties, Molecular Dynamics, Super Carbons

23.Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression

Braga, Scheila Furtado ; Galvao, Douglas Soares

Molecular dynamics simulation of single wall carbon nanotubes polymerization under compression Journal Article

Journal of Computational Chemistry, 28 (10), pp. 1724–1734, 2007.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Mechanical Properties, Molecular Dynamics, New Structures, Polymerization

22.Molecular Recognition Effects in the Surface Diffusion of Large Organic Molecules: The Case of Violet Lander

Sato, F; Legoas, SB ; Otero, R; Hummelink, F; Thostrup, P; Lægsgaard, E; Stensgaard, I; Besenbacher, F; Galvao, DS

Molecular Recognition Effects in the Surface Diffusion of Large Organic Molecules: The Case of Violet Lander Journal Article

arXiv preprint arXiv:0708.2915, 2007.

Resumo | Links | BibTeX | Tags: Molecular Dynamics, Molecular Machines, Organic-Inorganic Interfaces, Violet Landers

21.