Publicações

Curriculum Lattes

http://scholar.google.com/citations?hl=en&user=95SvbM8AAAAJ
386 entradas « 1 de 20 »
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 Journal Article

Em: Journal of Physics D: Applied Physics, vol. 52, não 44, pp. 445304, 2019.

Resumo | Links | BibTeX

2.

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

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

Em: 2019.

BibTeX

3.

JM; Sousa, Bizao

Elastic Properties of Graphyne-based Nanotubes Online

2019, (ArXiv preprint.).

Resumo | Links | BibTeX

4.

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

Em: 2019.

BibTeX

5.

JM; Sousa, Bizao

Elastic Properties of Graphyne-Based Nanotubes Journal Article

Em: Computational Materials Science, vol. 170, pp. 109153, 2019.

Resumo | Links | BibTeX

6.

Arpan; Gumaste Rout, Anurag; Pandey

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

Em: 2019.

BibTeX

7.

AF; Dantas Fonseca, SO; Galvao

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

2019, (ArXiv preprint).

Resumo | Links | BibTeX

8.

AF; Dantas Fonseca, SO; Galvao

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

Em: 2019.

BibTeX

9.

Routa, Arpan; Pandeyb, Praful; Oliveira, Eliezer Fernando; da Silva Autreto, Pedro Alves; 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

Em: Polymer, vol. 169, pp. 148-153, 2019.

Resumo | BibTeX

10.

Eliezer F; Autreto Oliveira, Pedro AS; Woellner

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

Em: Computational Materials Science, vol. 161, pp. 190-198, 2019.

Resumo | BibTeX

11.

Jaques, Ygor M.; Galvao, Douglas S.

Structural Properties of Nanodroplets Impacting Graphene at High Velocities (accepted) Journal Article

Em: Journal of Molecular Liquids, 2019.

Resumo | BibTeX

12.

Sanjit; Ozden Bhowmick, Sehmus; Bizão

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

Em: Carbon, vol. 142, pp. 291-299, 2019.

Resumo | Links | BibTeX

13.

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

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

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

Resumo | Links | BibTeX

14.

Eliezer F; Autreto Oliveira, Pedro AS; Woellner

Mechanical Properties of Protomene: A Molecular Dynamics Investigation Journal Article

Em: MRS Advances, 2019.

Resumo | Links | BibTeX

15.

Sean P; Perim Collins, Eric; Daff

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

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

Resumo | Links | BibTeX

16.

Fonseca, Alexandre F.; Galvao, Douglas S.

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

Em: Carbon, vol. 143, pp. 230-239, 2019.

Resumo | Links | BibTeX

17.

Susarla, Sandhya; Manimunda, Praveena; Jaques, Ygor M.; Hachtel, Jordan A.; Idrobo, Juan C.; Asif, S. A. Syed; Galvao, Douglas S.; Tiwary, Chandrasekhar; Ajayan, Pulickel M.

Strain induced structural deformation study of two dimensional MoxW(1-x)S2 Journal Article

Em: Advanced Materials Interfaces (accepted), 2019.

Resumo | BibTeX

18.

Ok-Kyung; Owuor Park, Peter; Morais Jaques

Novel Method to Fabricate Multi-Functional Boron Nitride-Iron-Carbon Nanotube Hybrid Materials for Fabrication of High- Performance Polyimide Composites (under review) Journal Article

Em: 2019.

BibTeX

19.

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

Em: 2019.

BibTeX

20.

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

Em: Materials Chemistry Today, vol. 12, pp. 132-138, 2019.

Resumo | Links | BibTeX

386 entradas « 1 de 20 »

2019

386.
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

Em: Journal of Physics D: Applied Physics, vol. 52, não 44, pp. 445304, 2019.

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

385.

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

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

Em: 2019.

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

384.
Elastic Properties of Graphyne-based Nanotubes

JM; Sousa, Bizao

Elastic Properties of Graphyne-based Nanotubes Online

2019, (ArXiv preprint.).

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

383.
Elastic Properties of Graphyne-Based Nanotubes

JM; Sousa, Bizao

Elastic Properties of Graphyne-Based Nanotubes Journal Article

Em: Computational Materials Science, vol. 170, pp. 109153, 2019.

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

382.

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

Em: 2019.

BibTeX | Tags: C60, Graphene, Molecular Dynamics

381.

Arpan; Gumaste Rout, Anurag; Pandey

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

Em: 2019.

BibTeX | Tags: Metal, Molecular Dynamics, Polymers

380.
The Structure of Graphene on Graphene/C60/Cu Interfaces: A Molecular Dynamics Study

AF; Dantas Fonseca, SO; Galvao

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

379.

AF; Dantas Fonseca, SO; Galvao

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

Em: 2019.

BibTeX | Tags: C60, Graphene, Molecular Dynamics

378.
Atomically locked interfaces of metal (Aluminum) and Polymer (Polypropylene) using mechanical friction

Routa, Arpan; Pandeyb, Praful; Oliveira, Eliezer Fernando; da Silva Autreto, Pedro Alves; 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

Em: Polymer, vol. 169, pp. 148-153, 2019.

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

377.
On the mechanical properties of protomene: A theoretical investigation

Eliezer F; Autreto Oliveira, Pedro AS; Woellner

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

Em: Computational Materials Science, vol. 161, pp. 190-198, 2019.

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

376.
Structural Properties of Nanodroplets Impacting Graphene at High Velocities (accepted)

Jaques, Ygor M.; Galvao, Douglas S.

Structural Properties of Nanodroplets Impacting Graphene at High Velocities (accepted) Journal Article

Em: Journal of Molecular Liquids, 2019.

Resumo | BibTeX | Tags: droplets, Graphene, Impact Molecular Dynamics, water

375.
High temperature quasistatic and dynamic mechanical behavior of interconnected 3D carbon nanotube structures

Sanjit; Ozden Bhowmick, Sehmus; Bizão

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

Em: Carbon, vol. 142, pp. 291-299, 2019.

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

374.
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

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

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

373.
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

Em: Materials Chemistry Today, vol. 12, pp. 132-138, 2019.

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

372.

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

Em: 2019.

BibTeX | Tags: Fracture, Molecular Dynamics, pentagraphene

371.

Ok-Kyung; Owuor Park, Peter; Morais Jaques

Novel Method to Fabricate Multi-Functional Boron Nitride-Iron-Carbon Nanotube Hybrid Materials for Fabrication of High- Performance Polyimide Composites (under review) Journal Article

Em: 2019.

BibTeX | Tags: Boron Nitride, carbon nanotube, Modeling

370.
Strain induced structural deformation study of two dimensional MoxW(1-x)S2

Susarla, Sandhya; Manimunda, Praveena; Jaques, Ygor M.; Hachtel, Jordan A.; Idrobo, Juan C.; Asif, S. A. Syed; Galvao, Douglas S.; Tiwary, Chandrasekhar; Ajayan, Pulickel M.

Strain induced structural deformation study of two dimensional MoxW(1-x)S2 Journal Article

Em: Advanced Materials Interfaces (accepted), 2019.

Resumo | BibTeX | Tags:

369.
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

Em: Carbon, vol. 143, pp. 230-239, 2019.

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

368.
Idealized Carbon-Based Materials Exhibiting Record Deliverable Capacities for Vehicular Methane Storage

Sean P; Perim Collins, Eric; Daff

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

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

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

367.
Mechanical Properties of Protomene: A Molecular Dynamics Investigation

Eliezer F; Autreto Oliveira, Pedro AS; Woellner

Mechanical Properties of Protomene: A Molecular Dynamics Investigation Journal Article

Em: MRS Advances, 2019.

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

366.

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

Em: 2019.

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

2018

365.
Mechanical Properties of Protomene: A Molecular Dynamics Investigation

Pedro AS Autreto Eliezer F Oliveira, Cristiano F Woellner

Mechanical Properties of Protomene: A Molecular Dynamics Investigation Online

2018, (preprint arXiv:1810.09924v1 ).

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

364.
 Self-tearing and self-peeling of folded graphene nanoribbons

Alexandre F. Fonseca, Douglas S. Galvao

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

363.
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

Em: Materials Today Chemistry, vol. 9, pp. 149-157, 2018.

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

362.
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

Em: Carbon, vol. 139, pp. 782-788, 2018.

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

361.
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

Em: ACS Omega, vol. 3, não 6, pp. 6013–6021, 2018.

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

360.
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

Em: Nature Nanotechnology, vol. 13, pp. 602–610, 2018.

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

359.
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

Em: Nature Scientific Reports, vol. 8, pp. 6750, 2018.

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

358.
Structural Properties of Nanodroplets Impacting Graphene at High Velocities

Ygor M.; Galvao Jaques, Douglas S.

Structural Properties of Nanodroplets Impacting Graphene at High Velocities Online

2018, (Preprint ArXiv:1804.07784).

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

357.
Liquid Exfoliation of Icosahedral Quasicrystals

Thakur P.; Woellner Yadav, Cristiano F. ; Sinha

Liquid Exfoliation of Icosahedral Quasicrystals Journal Article

Em: Advanced Functional Materials, vol. 2018, pp. 1801181, 2018.

Resumo | Links | BibTeX | Tags: catalysis, Modeling, quasi-crystals

356.
Experimental and computational investigation of reduced graphene oxide nanoplatelets stabilized in poly(styrene sulfonate) sodium salt

Marco AE Maria Celina M Miyazaki, Daiane Damasceno Borges

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

Em: Journal of Materials Science, vol. 53, não 14, pp. 10049-10056, 2018.

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

355.
On the mechanical properties of novamene: a fully atomistic molecular dynamics and DFT investigation

Eliezer F.; Autreto Oliveira, Pedro A. S. ; Woellner

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

354.
Morphology Controlled Graphene-Alloy Nanoparticles Hybrids with Tunable Catalytic Activity

Devi, M. Manolata; Dolai, N.; S, S. Sreehala; Jaques, Y. M.; Galvao, Douglas S.; C.S.Tiwary,; Sharma, Sudhanshu; Biswas, Krishanu

Morphology Controlled Graphene-Alloy Nanoparticles Hybrids with Tunable Catalytic Activity Journal Article

Em: Nanoscale, vol. 10, pp. 8840-8850, 2018.

Resumo | Links | BibTeX | Tags: alloys, Graphene, Modeling, Nanoparticles

353.
Deformation Mechanisms of Vertically Stacked WS2 /MoS2 Heterostructures: The Role of Interfaces

Sandhya; Manimunda Susarla, Praveena; Morais Jaques

Deformation Mechanisms of Vertically Stacked WS2 /MoS2 Heterostructures: The Role of Interfaces Journal Article

Em: ACS Nano, vol. 12, não 4, pp. 4036−4044, 2018.

Resumo | Links | BibTeX | Tags: Chalcogenides, Modeling

352.
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

Em: Carbon, vol. 134, não 8, pp. 491-499, 2018.

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

351.
Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures

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

Structural and Thermal Stability of Graphyne and Graphdiyne Nanoscroll Structures Online

2018, visited: 02.03.2018, (preprint ArXiv: 1803.00154).

Resumo | Links | BibTeX | Tags: graphdiynes, Graphynes, molcular dynamics, Scrolls

350.
Differences in the Mechanical Properties of Monolayer and Multilayer WSe2/MoSe2

Jaques, Y. M.; Manimunda, P.; Nakanishi, Y.; Susarla, S.; Woellner, C. F.; Bhowmick, S.; Asif, S. A. S.; Galvao, D. S.; Tiwary, C. S.; Ajayan, P. M.

Differences in the Mechanical Properties of Monolayer and Multilayer WSe2/MoSe2 Journal Article

Em: MRS Advances, vol. 3, não 6-7, pp. 373-378, 2018.

Resumo | Links | BibTeX | Tags: Chalcogenides, Modeling

349.
Efficient prediction of suitable functional monomers for molecular imprinting via local density of states calculations

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

Efficient prediction of suitable functional monomers for molecular imprinting via local density of states calculations Journal Article

Em: Physical Chemistry Chemical Physics, vol. 20, pp. 13153–13158, 2018.

Resumo | Links | BibTeX | Tags: MIPs, Polymer, TIE

348.
Virtually Imprinted Polymers (VIPs): Understanding Molecularly Templated Materials via Molecular Dynamics Simulations

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

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

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

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

347.
Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions

Leonardo D Machado Cristiano F Woellner, Pedro AS Autreto; Galvao, Douglas S

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

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

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

346.
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

Em: MRS Advances, vol. 3, não 1-2, pp. 115-120, 2018.

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

345.
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

Em: MRS Advances, vol. 3, não 1-2, pp. 109-114, 2018.

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

344.
Defect-Free Carbon Nanotube Coils

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

Defect-Free Carbon Nanotube Coils Online

2018, (reprint Nano Letters v16, 2152 (2016)).

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Modeling, Nanocoils

343.
On hardening silver nanocubes by high velocity impacts: a fully atomistic molecular dynamics investigation

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

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

Em: Journal of Materials Science, vol. 53, não 10, pp. 7486–7492, 2018.

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

342.
Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

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

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

Em: MRS Advances, vol. 3, não 1-2, pp. 97-102, 2018.

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

341.
Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: entropic versus enthalpic factors

Cristiano F Woellner Daiane Damasceno Borges, Pedro AS Autreto

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

Em: Carbon, vol. 127, pp. 280-286, 2018.

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

340.
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

Em: MRS Advances, vol. 3, não 8-9, pp. 460-465, 2018.

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

339.
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

Em: MRS Advances, pp. 1-6, 2018.

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

338.
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

Em: MRS Advances, vol. 3, não 1-2, pp. 61-66, 2018.

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

337.
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

336.
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

335.
Differences in the Mechanical Properties of Monolayer and Multilayer WSe2/MoSe2

Jaques, Y. M.; Manimunda, P.; Nakanishi, Y.; Susarla, S.; Woellner, C. F.; Bhowmick, S.; Asif, S. A. S.; Galvao, D. S.; C. S. Tiwary,; Ajayan, P. M.

Differences in the Mechanical Properties of Monolayer and Multilayer WSe2/MoSe2 Online

2018, (preprint arXiv:1801.05641).

Resumo | Links | BibTeX | Tags: Chalcogenides, Mechanical Properties, Modeling

334.
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

333.
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, A. G. Souza; Galvao, Douglas S.

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

Em: MRS Advances, vol. 3, não 1-2, pp. 67-72, 2018.

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

332.
Mechanical Properties of Pentagraphene-based Nanotubes: A Molecular Dynamics Study

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

331.
Improving Graphene-metal Contacts: Thermal Induced Polishing

Oliveira, Eliezer Fernando; Santos, Ricardo Paupitz; da Silva Autreto, Pedro Alves; 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

330.
High Stiffness Polymer Composite with Tunable Transparency

Owuor, Peter; Chaudhary, Varun; Woellner, Cristiano F; Ramanujan, R V; Stender, Anthony S; Soto, Matias; Ozden, Sehmus; Barrera, Enrique; Vajtai, Robert; Galvao, Douglas; Lou, Jun; Sharma, V; Ajayan, Pulickel M

High Stiffness Polymer Composite with Tunable Transparency Journal Article

Em: Materials Today, vol. 21, não 5, pp. 475-482, 2018.

Resumo | Links | BibTeX | Tags: Composites, Polymer

329.
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

328.
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

327.
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

Em: MRS Advances, vol. 3, não 8-9, pp. 431-435, 2018.

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

326.
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

Em: Composites Science and Technology, vol. 159, não 5, pp. 103-110, 2018.

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

325.
Silver Hardening via Hypersonic Impacts

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

Silver Hardening via Hypersonic Impacts Journal Article

Em: MRS Advances, vol. 3, não 8-9, pp. 489-494, 2018.

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

324.
Improving Graphene-metal Contacts: Thermal Induced Polishing

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

Improving Graphene-metal Contacts: Thermal Induced Polishing Journal Article

Em: MRS Advances, vol. 3, não 1-2, pp. 73-78, 2018.

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

2017

323.
Structural Transformations of Carbon and Boron Nitride Nanoscrolls at High Impact Collisions

Leonardo D Machado Cristiano F Woellner, Pedro AS Autreto; 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

322.
Multifunctional Hybrids Based on 2D Fluorinated Graphene Oxide and Superparamagnetic Iron Oxide Nanoparticles

Parambath M Sudeep Sruthi Radhakrishnan, Jun Hyoung Park; Ajayan, Pulickel M

Multifunctional Hybrids Based on 2D Fluorinated Graphene Oxide and Superparamagnetic Iron Oxide Nanoparticles Journal Article

Em: Particle & Particle Systems Characterization, vol. 34, não 11, pp. 1700245, 2017.

Resumo | Links | BibTeX | Tags: Modeling, Nanoparticles

321.
Unprecedented mechanical response of the lattice thermal conductivity of auxetic carbon crystals

Han, Yang; Zhou, Yanguang; Qin, Guangzhao; Dong, Jinming; Galvao, Douglas S; Hu, Ming

Unprecedented mechanical response of the lattice thermal conductivity of auxetic carbon crystals Journal Article

Em: Carbon, vol. 122, pp. 374-380, 2017.

Resumo | Links | BibTeX | Tags: Auxetics, DFT, Thermal, Tubulanes

320.
Gas Adsorption and Separation by the Al-based Metal-Organic Framework MIL-160

BORGES, Daiane DAMASCENO; NORMAND, Perine; PERMIAKOVA, Anastasia; BABARAO, Ravichandar; HEYMANS, Nicolas; GALVAO, Douglas S.; SERRE, Christian; WEIRELD, Guy DE; MAURIN, Guillaume

Gas Adsorption and Separation by the Al-based Metal-Organic Framework MIL-160 Journal Article

Em: Journal of Physical Chemistry C, vol. 121, não 48, pp. 26822–26832, 2017.

Resumo | Links | BibTeX | Tags: MOFs, Simulation

319.
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

Em: Advanced Materials, vol. 2017, pp. 1704820, 2017.

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

318.
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

Em: 2D Materials, vol. 4, não 4, pp. 045005, 2017.

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

317.
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

Em: ACS Nano, vol. 11, não 8, pp. 8944–8952, 2017.

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

316.
Insights on the mechanism of water-alcohol separation in multilayer graphene oxide membranes: entropic versus enthalpic factors

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

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

2017, (preprint arXiv:1702.00250).

Resumo | Links | BibTeX | Tags: Filtration, Graphene Membranes, Molecular Dyanmics

315.
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

314.
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

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

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

313.
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

312.
High Toughness in Ultralow Density Graphene Oxide Foam

Cristiano F Woellner Peter Samora Owuor, Tong Li

High Toughness in Ultralow Density Graphene Oxide Foam Journal Article

Em: Advanced Materials Interfaces, vol. 4, não 10, pp. 1700030, 2017.

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

311.
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

Em: MRS Advances, vol. 2017, pp. 1-6, 2017.

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

310.
Design of Porous Metal-Organic Frameworks for Adsorption Driven Thermal Batteries

Borges, Daiane Damasceno; Maurin, Guillaume; Galvao, Douglas S

Design of Porous Metal-Organic Frameworks for Adsorption Driven Thermal Batteries Journal Article

Em: MRS Advances, vol. 2017, pp. 1-6, 2017.

Resumo | Links | BibTeX | Tags: DFT, MOFs, thermal batteries

309.
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

308.
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

307.
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

Em: MRS Advances, vol. 2017, pp. 129-134, 2017.

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

306.
Permeation of Water Nanodroplets on Carbon Nanotubes Forests

Jaques, Ygor M; Galvao, Douglas S

Permeation of Water Nanodroplets on Carbon Nanotubes Forests Journal Article

Em: MRS Advances, vol. 2017, pp. 123-128, 2017.

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

305.
Nanodroplets Behavior on Graphdiyne Membranes

Jaques, Ygor M; Galvao, Douglas S

Nanodroplets Behavior on Graphdiyne Membranes Journal Article

Em: MRS Advances, vol. 2017, pp. 1-6, 2017.

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

304.
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

303.
Structural Reinforcement through Liquid Encapsulation

Peter Samora Owuor Alin Cristian Chipara, Sanjit Bhowmick

Structural Reinforcement through Liquid Encapsulation Journal Article

Em: Advanced Materials Interfaces, vol. 4, pp. 1600781, 2017.

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

302.
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

301.
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

Em: Nano Energy, vol. 31, pp. 225-232, 2017.

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

2016

300.
Enhanced supercapacitor performance of a 3D architecture tailored using atomically thin rGO–MoS 2 2D sheets

Chandra Sekhar Tiwary Sujin P Jose, Suppanat Kosolwattana

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

Em: RSC Advances, vol. 6, pp. 93384-93393, 2016.

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

299.
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

Em: RSC Advances, vol. 6, não 91, pp. 87888-87896, 2016.

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

298.
Ballistic Fracturing of Carbon Nanotubes

Leonardo D Machado Sehmus Ozden, ChandraSekhar Tiwary

Ballistic Fracturing of Carbon Nanotubes Journal Article

Em: ACS Applied Materials & Interfaces, vol. 8, não 37, pp. 24819-24825, 2016.

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

297.
A generic approach for mechano-chemical reactions between carbon nanotubes of different functionalities

Chandra Sekhar Tiwary Mohamad A Kabbani, Anirban Som

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

Em: Carbon, vol. 104, pp. 196-202, 2016.

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

296.
3D Porous Graphene by Low-Temperature Plasma Welding for Bone Implants

Chandra Sekhar Tiwary Dibyendu Chakravarty, Cristano F Woellner

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

Em: Advanced Materials, vol. 28, não 40, pp. 8959-8967, 2016.

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

295.
Solid–Vapor Reaction Growth of Transition‐Metal Dichalcogenide Monolayers

Yongji Gong Bo Li, Zhili Hu

Solid–Vapor Reaction Growth of Transition‐Metal Dichalcogenide Monolayers Journal Article

Em: Angewandte Chemie, vol. 128, não 36, pp. 10814-10819, 2016.

Resumo | Links | BibTeX | Tags: Chalcogenides, cvd, DFT

294.
Mechano-chemical stabilization of three-dimensional carbon nanotube aggregates

Amelia HC Hart Ryota Koizumi, Gustavo Brunetto

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

Em: Carbon, vol. 110, pp. 27-33, 2016.

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

293.
Synthesis of ultralow density 3D graphene–CNT foams using a two-step method

Chandra Sekhar Tiwary Soumya Vinod, Leonardo D Machado

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

Em: Nanoscale, vol. 8, não 35, pp. 15857-15863, 2016.

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

292.
Mechanical and structural properties of graphene-like carbon nitride sheets

T Botari JM de Sousa, E Perim

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

Em: RSC Advances, vol. 6, não 80, pp. 76915-76921, 2016.

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

291.
Strong, Twist‐Stable Carbon Nanotube Yarns and Muscles by Tension Annealing at Extreme Temperatures

Shaoli Fang Jiangtao Di, Francisco A Moura

Strong, Twist‐Stable Carbon Nanotube Yarns and Muscles by Tension Annealing at Extreme Temperatures Journal Article

Em: Advanced Materials, vol. 28, não 31, pp. 6598-6605, 2016.

Resumo | Links | BibTeX | Tags: Artificial Muscles, Carbon Nanotubes, Modeling

290.
Giant and Tunable Anisotropy of Nanoscale Friction in Graphene

Rodrigo Prioli Clara M Almeida, Benjamin Fragneaud

Giant and Tunable Anisotropy of Nanoscale Friction in Graphene Journal Article

Em: Nature Scientific Reports, vol. 6, pp. 31569, 2016.

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

289.
Graphone (one-side hydrogenated graphene) formation on different substrates

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

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

2016.

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

288.
The structural and dynamical aspects of boron nitride nanotubes under high velocity impacts

Sehmus Ozden Leonardo D Machado, ChandraSekhar Tiwary

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

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

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

287.
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

Em: Carbon, vol. 99, pp. 302-309, 2016.

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

286.
Defect-Free Carbon Nanotube Coils

Anna Kremen Nitzan Shadmi, Yiftach Frenkel; Joselevich, Ernesto

Defect-Free Carbon Nanotube Coils Journal Article

Em: Nano Letters, vol. 16, não 4, pp. 2152–2158, 2016.

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

285.
Controlled 3D Carbon Nanotube Structures by Plasma Welding

Gustavo Brunetto Sehmus Ozden, N. S. Karthiselva

Controlled 3D Carbon Nanotube Structures by Plasma Welding Journal Article

Em: Advanced Materials Interfaces, vol. 2016, pp. 1500755, 2016.

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

284.
Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation

Leonardo Dantas Machado José Moreira de Sousa, Cristiano Francisco Woellner; Galvao, Douglas S.

Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation Journal Article

Em: MRS Advances, vol. 2016, 2016.

Resumo | Links | BibTeX | Tags: Impact Molecular Dynamics, nanoscrolls

283.
Nanodroplets Impacting on Graphene

Ygor M. Jaques, Gustavo Brunetto; Galvão, Douglas S.

Nanodroplets Impacting on Graphene Journal Article

Em: MRS Advances, vol. 2016, 2016.

Resumo | Links | BibTeX | Tags: Graphene, Impact Molecular Dynamics, nanodroplet

282.
One Side-Graphene Hydrogenation (Graphone): Substrate Effects

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

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

Em: MRS Advances, vol. 2016, 2016.

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

281.
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

Em: Carbon, vol. 101, pp. 218–225, 2016.

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

280.
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

279.
Surface functionalization of two-dimensional metal chalcogenides by Lewis acid–base chemistry

Xifan Wang Sidong Lei, Bo Li

Surface functionalization of two-dimensional metal chalcogenides by Lewis acid–base chemistry Journal Article

Em: Nature Nanotechnology, vol. 11, pp. 465–471, 2016.

Resumo | Links | BibTeX | Tags: Chalcogenides, Modelling, Synthesis, top20

278.
Carbon Nanoscrolls at High Impacts: A Molecular Dynamics Investigation

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

277.
One Side-Graphene Hydrogenation (Graphone): Substrate Effects

Woellner, Cristiano Francisco; Autreto, Pedro Alves da 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

276.
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

Em: Nano Letters, vol. 16, não 2, pp. 1127–1131, 2016.

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

275.
Torsional “superplasticity” of graphyne nanotubes

G. Brunetto J.M. de Sousa, V. R. Coluci

Torsional “superplasticity” of graphyne nanotubes Journal Article

Em: Carbon, vol. 96, pp. 14-19, 2016.

Resumo | Links | BibTeX | Tags: Fracture, Graphynes, Mechanical Properties, Nanotubes

274.
A Solid-liquid Self-adaptive Polymeric Composite

Dong, Pei; Chipara, Alin Cristian; Loya, Phillip; Yang, Yingchao; Ge, Liehui; Lei, Sidong; Li, Bo; Brunetto, Gustavo; Machado, Leonardo Dantas; Hong, Liang; others,

A Solid-liquid Self-adaptive Polymeric Composite Journal Article

Em: ACS Applied Materials & Interfaces, vol. 8, não 3, pp. 2142–2147, 2016.

Resumo | Links | BibTeX | Tags: Adhesives, Modelling, Polymers

2015

273.
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

272.
Torsional "Superplasticity" of Graphyne Nanotubes

Gustavo Brunetto Jose M. de Sousa, Vitor R. Coluci

Torsional "Superplasticity" of Graphyne Nanotubes Online

2015, (ArXiv reprint of Torsional "Superplasticity" of Graphyne Nanotubes, published in Carbon 96, 14 (2016).).

Resumo | Links | BibTeX | Tags: Allotropes, Graphynes, Mechanical Properties, Nanotubes

271.
Hierarchically buckled sheath-core fibers for superelastic electronics, sensors, and muscles

S Fang ZF Liu, FA Moura

Hierarchically buckled sheath-core fibers for superelastic electronics, sensors, and muscles Journal Article

Em: Science, vol. 349, não 6246, pp. 404-404, 2015.

Resumo | Links | BibTeX | Tags: Carbon Nanotube Forests, Finite Elements, Superelastic, top20

270.
Zirconia-Nanoparticle-Reinforced Morphology-Engineered Graphene-Based Foams

Chandra Sekhar Tiwary Dibyendu Chakravarty, Leonardo Dantas Machado

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

Em: Advanced Materials, vol. 27, não 31, pp. 4534–4543, 2015.

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

269.
Chemical Vapor Deposition of Monolayer Rhenium Disulfide (ReS2)

Yongji Gong Kunttal Keyshar, Gonglan Ye

Chemical Vapor Deposition of Monolayer Rhenium Disulfide (ReS2) Journal Article

Em: Advanced Materials, vol. 27, não 31, pp. 4640–4648, 2015.

Resumo | Links | BibTeX | Tags: Electronic Structure, Rhenium Disulfide, Synthesis

268.
Burning Graphene Layer-by-Layer

Andrei V Alaferdov Victor A Ermakov, Alfredo R Vaz

Burning Graphene Layer-by-Layer Journal Article

Em: Nature Scientific Reports, vol. 5, pp. 11546, 2015.

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

267.
Enhanced Mechanical Stability of Gold Nanotips through Carbon Nanocone Encapsulation

Wesller G Schmidt Abraham G Cano-Marquez, Jenaina Ribeiro-Soares

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

Em: Nature Scientific Reports, vol. 5, pp. 10408, 2015.

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

266.
Ambient solid-state mechano-chemical reactions between functionalized carbon nanotubes

Chandra Sekhar Tiwary Mohamad A Kabbani, Pedro AS Autreto

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

Em: Nature Communications, vol. 6, pp. 7291, 2015.

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

265.
Linear Carbon Chains Under High Pressure Conditions

Acrísio L Aguiar Nadia Ferreira Andrade, Yoong Ahm Kim

Linear Carbon Chains Under High Pressure Conditions Journal Article

Em: The Journal of Physical Chemistry C, vol. 119, não 19, pp. 10669–10676, 2015.

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

264.
Surface effects on the mechanical elongation of AuCu nanowires: De-alloying and the formation of mixed suspended atomic chains

PAS Autreto MJ Lagos, J Bettini

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

Em: Journal of Applied Physics, vol. 117, não 9, pp. 094301, 2015.

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

263.
Novel Nanoscroll Structures from Carbon Nitride Layers

Eric Perim, Douglas S. Galvao

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

262.
A Brief Review on Syntheses, Structures and Applications of Nanoscrolls

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

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

261.
Site dependent hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation

Pedro A. S. Autreto, Douglas S. Galvao

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

260.
The Influence of Morphology on the Charge Transport in Two-Phase Disordered Organic Systems

Leonardo D. Machado Cristiano F. Woellner, Pedro A. S. Autreto

The Influence of Morphology on the Charge Transport in Two-Phase Disordered Organic Systems Online

2015, (ArXiv draft of MRS Proceedings, 1737, mrsf14-1737-u18-21 (2015)).

Resumo | Links | BibTeX | Tags: Conducting Polymers, Monte Carlo, Transport

259.
The Influence of Morphology on the Charge Transport in Two-Phase Disordered Organic Systems

Leonardo D Machado Cristiano F Woellner, Pedro AS Autreto

The Influence of Morphology on the Charge Transport in Two-Phase Disordered Organic Systems Proceedings

vol. 1737, não mrsf14-1737-u18-21, 2015, (MRS Proceedings, 1737, mrsf14-1737-u18-21).

Resumo | Links | BibTeX | Tags: Conducting Polymers, Monte Carlo, Solar Cells

258.
Site Dependent Hydrogenation in Graphynes: A Fully Atomistic Molecular Dynamics Investigation

Pedro A. S. Autreto, Douglas S. Galvao

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

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

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

257.
Novel Nanoscroll Structures from Carbon Nitride Layers

Eric Perim, Douglas S. Galvao

Novel Nanoscroll Structures from Carbon Nitride Layers Proceedings

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

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

256.
High Pressure Induced Binding Between Linear Carbon Chains and Nanotubes

Nadia F. Andradea Gustavo Brunettoa, Douglas S. Galvao

High Pressure Induced Binding Between Linear Carbon Chains and Nanotubes Proceedings

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

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

2014

255.
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

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

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

254.
One-dimensional silicon and germanium nanostructures with no carbon analogues

Perim, E; Paupitz, R; Botari, T; Galvao, DS

One-dimensional silicon and germanium nanostructures with no carbon analogues Journal Article

Em: Physical Chemistry Chemical Physics, vol. 16, não 44, pp. 24570–24574, 2014.

Resumo | Links | BibTeX | Tags: DFT, Germanium, Nanotubes, Silicon

253.
Mechanical properties and fracture dynamics of silicene membranes

Botari, T; Perim, E; Autreto, PAS; van Duin, ACT; Paupitz, R; Galvao, DS

Mechanical properties and fracture dynamics of silicene membranes Journal Article

Em: PHYSICAL CHEMISTRY CHEMICAL PHYSICS, vol. 16, não 36, pp. 19417–19423, 2014.

Resumo | Links | BibTeX | Tags: Fracture, Germanene, Graphene, Mechanical Properties, Silicene

252.
High Pressure Induced Binding Between Linear Carbon Chains and Nanotubes

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

High Pressure Induced Binding Between Linear Carbon Chains and Nanotubes Proceedings

2014.

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

251.

da Silva Autreto, Pedro Alves; Galvao, Douglas S.; Artacho, Emilio

Species fractionation in atomic chains from mechanically stretched alloys Journal Article

Em: JOURNAL OF PHYSICS-CONDENSED MATTER, vol. 26, não 43, 2014, ISSN: 0953-8984.

Resumo | BibTeX | Tags:

250.
Designing nanoscaled hybrids from atomic layered boron nitride with silver nanoparticle deposition

Gao, Guanhui; Mathkar, Akshay; Martins, Eric Perim; Galvao, Douglas S; Gao, Duyang; da Silva Autreto, Pedro Alves; Sun, Chengjun; Cai, Lintao; Ajayan, Pulickel M

Designing nanoscaled hybrids from atomic layered boron nitride with silver nanoparticle deposition Journal Article

Em: Journal of Materials Chemistry A, vol. 2, não 9, pp. 3148–3154, 2014.

Resumo | Links | BibTeX | Tags: DFT, nano particles

249.
Violation of the universal behavior of membranes inside cylindrical tubes at nanoscale

Perim, E; Fonseca, AF; Pugno, NM; Galvao, DS

Violation of the universal behavior of membranes inside cylindrical tubes at nanoscale Journal Article

Em: EPL (Europhysics Letters), vol. 105, não 5, pp. 56002, 2014.

Resumo | Links | BibTeX | Tags: Graphene, Nanoscale Effects, Scrolls

248.
Novel Semiconducting Silicon and Germanium Nanotubes

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

Novel Semiconducting Silicon and Germanium Nanotubes Journal Article

Em: arXiv preprint arXiv:1403.2061, 2014.

Resumo | Links | BibTeX | Tags: DFT, Germanium, Nanotubes, Silicon

247.
Graphene-like Membranes: From Impermeable to Selective Sieves

Brunetto, G; Galvao, DS

Graphene-like Membranes: From Impermeable to Selective Sieves Proceedings

Cambridge University Press, vol. 1658, 2014.

Resumo | Links | BibTeX | Tags: Graphene, Membranes, Porous Graphene, Sieves

246.
Mechanical Properties of Graphene Nanowiggles

Bizao, RA; Botari, T; Galvao, DS

Mechanical Properties of Graphene Nanowiggles Proceedings

Cambridge University Press, vol. 1658, 2014.

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

245.
Novel Nanoscroll Structures from Carbon Nitride Layers

Perim, Eric; Galvao, Douglas S

Novel Nanoscroll Structures from Carbon Nitride Layers Journal Article

Em: ChemPhysChem, vol. 15, não 11, pp. 2367–2371, 2014.

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

244.
Site-dependent hydrogenation on graphdiyne

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

Site-dependent hydrogenation on graphdiyne Journal Article

Em: Carbon, vol. 77, pp. 829–834, 2014.

Resumo | Links | BibTeX | Tags: Functionalization, Graphdyine, Graphene, Graphynes

243.
Unzipping Carbon Nanotubes at High Impact

Ozden, Sehmus; Autreto, Pedro AS; Tiwary, Chandra Sekhar; Khatiwada, Suman; Machado, Leonardo; Galvao, Douglas S; Vajtai, Robert; Barrera, Enrique V; M. Ajayan, Pulickel

Unzipping Carbon Nanotubes at High Impact Journal Article

Em: Nano letters, vol. 14, não 7, pp. 4131–4137, 2014.

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

242.
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

Em: Nature Communications, vol. 5, 2014.

Links | BibTeX | Tags: foams, Fracture, Graphene, Mechanical Properties, top20

241.
Inorganic Graphenylene: A Porous Two-Dimensional Material With Tunable Band Gap

Perim, Eric; Paupitz, Ricardo; Autreto, PAS; Galvao, Douglas Soares

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

Em: The Journal of Physical Chemistry C, vol. 118, não 41, pp. 23670–23674, 2014.

Resumo | Links | BibTeX | Tags: BPC, Graphenylene, Porous Graphene

2013

240.
Graphene to fluorographene and fluorographane: a theoretical study

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

Graphene to fluorographene and fluorographane: a theoretical study Journal Article

Em: Nanotechnology, vol. 24, não 3, pp. 035706, 2013.

Resumo | Links | BibTeX | Tags: Fluorographene, Graphane, Graphene

239.
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

Em: Journal of Applied Physics, vol. 113, não 5, pp. 054306, 2013.

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

238.
Dynamics of the formation of carbon nanotube serpentines

SB Legoas LD Machado, JS Soares

Dynamics of the formation of carbon nanotube serpentines Journal Article

Em: Physical Review Letters, vol. 110, não 10, pp. 105502, 2013.

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

237.
Fracture Patterns of Boron Nitride Nanotubes

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

Fracture Patterns of Boron Nitride Nanotubes Proceedings

Cambridge University Press, vol. 1526, 2013.

Resumo | Links | BibTeX | Tags: Boron Nitride, Fracture, Mechanical Properties, Unzipping

236.
On the Dynamics of Graphdiyne Hydrogenation

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

On the Dynamics of Graphdiyne Hydrogenation Proceedings

Cambridge University Press, vol. 1549, 2013.

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

235.
The Hydrogenation Dynamics of h-BN Sheets

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

The Hydrogenation Dynamics of h-BN Sheets Proceedings

Cambridge University Press, vol. 1549, 2013.

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

234.
Bending of Layer-by-Layer Films Driven by an External Magnetic Field

Miyazaki, Celina M; Riul, Antonio; Dos Santos, David S; Ferreira, Mariselma; Constantino, Carlos JL; Pereira-da-Silva, Marcelo A; Paupitz, Ricardo; Galvao, Douglas S; others,

Bending of Layer-by-Layer Films Driven by an External Magnetic Field Journal Article

Em: International journal of molecular sciences, vol. 14, não 7, pp. 12953–12969, 2013.

Resumo | Links | BibTeX | Tags: LB films, Nanoscale Effects

233.
Graphyne Oxidation: Insights From a Reactive Molecular Dynamics Investigation

Machado, LD; Autreto, PAS; Galvao, DS

Graphyne Oxidation: Insights From a Reactive Molecular Dynamics Investigation Proceedings

Cambridge University Press, vol. 1549, 2013.

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

232.
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

Em: Physical Chemistry Chemical Physics, vol. 15, não 44, pp. 19147–19150, 2013.

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

231.
Species Fractionation in Atomic Chains from Mechanically Stretched Alloys

Autreto, Pedro Alves da Silva; Galvao, Douglas S; Artacho, Emilio

Species Fractionation in Atomic Chains from Mechanically Stretched Alloys Journal Article

Em: arXiv preprint arXiv:1312.1285, 2013.

Resumo | Links | BibTeX | Tags: Atomic Chains, DFT, Mech, Mechanical Properties, Metallic Nanowires

2012

230.
Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene

Camilo Jr, A; dos Santos, RPB; Coluci, VR; Galvao, DS

Comparative parametric method 6 (PM6) and Recife model 1 (RM1) study of trans-stilbene Journal Article

Em: Molecular Simulation, vol. 38, não 1, pp. 1–7, 2012.

Resumo | Links | BibTeX | Tags: AM1, MOPAC, PM3, PM6, PPV, RM1, Stilbene

229.
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

Em: Physicæ Proceedings, vol. 1, não 1, pp. 3, 2012.

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

228.
Boron Nitride Nanoscrolls

Perim, E; Galvao, DS

Boron Nitride Nanoscrolls Journal Article

Em: Physicæ Proceedings, vol. 1, não 1, pp. 2, 2012.

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

227.
Nonzero gap two-dimensional carbon allotrope from porous graphene

Brunetto, Gustavo; Autreto, PAS; Machado, Leonardo Dantas; Santos, BI; dos Santos, Ricardo PB; Galvao, Douglas S

Nonzero gap two-dimensional carbon allotrope from porous graphene Journal Article

Em: The Journal of Physical Chemistry C, vol. 116, não 23, pp. 12810–12813, 2012.

Resumo | Links | BibTeX | Tags: BPC, DFT, Graphene, Porous Graphene

226.
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 Proceedings

Cambridge University Press, vol. 1407, 2012.

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

225.
On the Existence of Ordered Phases of Encapsulated Diamondoids into Carbon Nanotubes

Legoas, SB; dos Santos, RPB; Troche, KS; Coluci, VR; Galvao, Douglas S

On the Existence of Ordered Phases of Encapsulated Diamondoids into Carbon Nanotubes Proceedings

Cambridge University Press, vol. 1407, 2012.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Diamondoids, Encapsulation

224.
Correlation between Quantum Conductance and Atomic Arrangement of Silver Atomic-Size Nanowires

Lagos, MJ; Autreto, PAS; Galvao, DS; Ugarte, D

Correlation between Quantum Conductance and Atomic Arrangement of Silver Atomic-Size Nanowires Journal Article

Em: arXiv preprint arXiv:1206.2551, 2012, (Draft version of: Correlation between quantum conductance and atomic arrangement of atomic-size silver nanowires Journal of Applied Physics, 111 (12), pp. 124316, 2012.).

Resumo | Links | BibTeX | Tags: Metallic Nanowires, Quantum Transport, TEM

223.
Correlation between quantum conductance and atomic arrangement of atomic-size silver nanowires

Lagos, MJ; Autreto, PAS; Galvao, DS; Ugarte, D

Correlation between quantum conductance and atomic arrangement of atomic-size silver nanowires Journal Article

Em: Journal of Applied Physics, vol. 111, não 12, pp. 124316, 2012.

Resumo | Links | BibTeX | Tags: Metallic Nanowires, Quantum Transport, TEM

222.
When Small is Different: The Case of Membranes Inside Tubes

Perim, Eric; Fonseca, Alexandre F; Galvao, Douglas S

When Small is Different: The Case of Membranes Inside Tubes Proceedings

Cambridge University Press, vol. 1451, 2012.

Resumo | Links | BibTeX | Tags: Mechanical Properties, Membranes, Nanoscale Effects, Scrolls

221.
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 Proceedings

Cambridge University Press, vol. 1451, 2012.

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

220.
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

Em: Nanotechnology, vol. 23, não 46, pp. 465702, 2012.

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

219.
Electrically, chemically, and photonically powered torsional and tensile actuation of hybrid carbon nanotube yarn muscles

Lima, Marcio D; Li, Na; De Andrade, Monica Jung; Fang, Shaoli; Oh, Jiyoung; Spinks, Geoffrey M; Kozlov, Mikhail E; Haines, Carter S; Suh, Dongseok; Foroughi, Javad; Kim, Seon Jeong; Chen, Yongsheng; Ware, Taylor; Shin, Min Kyoon; Machado, Leonardo D; Fonseca, Alexandre F; Madden, John DW; Voit, Walter E; Galvao, Douglas S; Baughman, Ray H

Electrically, chemically, and photonically powered torsional and tensile actuation of hybrid carbon nanotube yarn muscles Journal Article

Em: Science, vol. 338, não 6109, pp. 928–932, 2012.

Resumo | Links | BibTeX | Tags: Actuation, Artificial Muscles, Carbon Nanotubes, top20, Yarns

218.
Correlation Between Quantum Conductance and Atomic Arrangement of Silver Atomic-Size Nanocontacts

Autreto, Pedro A; Lagos, Maureen J; Ugarte, Daniel; Galvao, Douglas S

Correlation Between Quantum Conductance and Atomic Arrangement of Silver Atomic-Size Nanocontacts Proceedings

Cambridge University Press, vol. 1429, 2012.

Resumo | Links | BibTeX | Tags: Metallic Nanowires, Quantum Transport, TEM

217.
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 Proceedings

Cambridge University Press, vol. 1407, 2012.

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

2011

216.
Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires

PAS Autreto MJ Lagos, SB Legoas

Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires Journal Article

Em: Nanotechnology, vol. 22, não 9, pp. 095705, 2011.

Resumo | Links | BibTeX | Tags: DFT, Gold, Metallic Nanowires, TEM

215.
Mechanical deformation of nanoscale metal rods: when size and shape matter

Lagos, Maureen J; Sato, Fernando; Galvao, Douglas S; Ugarte, Daniel

Mechanical deformation of nanoscale metal rods: when size and shape matter Journal Article

Em: Physical Review Letters, vol. 106, não 5, pp. 055501, 2011.

Resumo | Links | BibTeX | Tags: Defects, DFT, Mechanical Properties, Metallic Nanowires

214.
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 Proceedings

Cambridge University Press, vol. 1284, 2011.

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

213.
Intrinsic Stability of the Smallest Possible Silver Nanotube

Autreto, PAS; Lagos, MJ; Sato, F; Bettini, J; Rocha, AR; Rodrigues, V; Ugarte, D; Galvao, DS

Intrinsic Stability of the Smallest Possible Silver Nanotube Journal Article

Em: Physical Review Letters, vol. 106, não 6, pp. 065501, 2011.

Resumo | Links | BibTeX | Tags: DFT, Mechanical Properties, Metallic Nanowires, New Structures, top20

212.
Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires

Lagos, MJ; Autreto, PAS; Legoas, SB; Sato, F; Rodrigues, V; Galvao, DS; Ugarte, D

Temperature effects on the occurrence of long interatomic distances in atomic chains formed from stretched gold nanowires Journal Article

Em: Nanotechnology, vol. 22, não 9, pp. 095705, 2011.

Resumo | Links | BibTeX | Tags: Gold, Mechanical Properties, Metallic Nanowires

211.
Stability and Dynamics of Boron Nitride Nanoscrolls

Perim, Eric; Galvao, Douglas S

Stability and Dynamics of Boron Nitride Nanoscrolls Proceedings

Cambridge University Press, vol. 1307, 2011.

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

210.
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. Proceedings

Cambridge University Press, vol. 1284, 2011.

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

209.
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

Em: Molecular Simulation, vol. 37, não 9, pp. 746–751, 2011.

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

208.
The Dynamics of Formation of Graphane-like Fluorinated Graphene Membranes (Fluorographene): A Reactive Molecular Dynamics Study

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

The Dynamics of Formation of Graphane-like Fluorinated Graphene Membranes (Fluorographene): A Reactive Molecular Dynamics Study Proceedings

Cambridge University Press, vol. 1344, 2011.

Resumo | Links | BibTeX | Tags: Fluorographene, Functionalization, Graphane, Graphene

207.
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

Em: Nanotechnology, vol. 22, não 31, pp. 315708, 2011.

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

206.
Tuning Electronic and Structural Properties of Triple Layers of Intercalated Graphene and Hexagonal Boron Nitride: An Ab-initio Study.

Coutinho, Samir S; Azevedo, David L; Galvao, Douglas S

Tuning Electronic and Structural Properties of Triple Layers of Intercalated Graphene and Hexagonal Boron Nitride: An Ab-initio Study. Journal Article

Em: MRS Proceedings, vol. 1307, pp. mrsf10–1307, 2011.

Resumo | Links | BibTeX | Tags: BN, DFT, Graphene, Heterostructures

205.
Dynamics of Graphene Nanodrums

Brunetto, Gustavo; Legoas, Sergio B; Coluci, Vitor R; Lucena, Liacir S; Galvao, Douglas S

Dynamics of Graphene Nanodrums Proceedings

Cambridge University Press, vol. 1284, 2011.

Resumo | Links | BibTeX | Tags: Graphene Membranes, Mechanical Properties, Nanodrum

204.
Electronic properties of Fibonacci and random Si--Ge chains

Vasconcelos, MS; Azevedo, David L; Hadad, A; Galvao, DS

Electronic properties of Fibonacci and random Si--Ge chains Journal Article

Em: Journal of Physics: Condensed Matter, vol. 23, não 40, pp. 405501, 2011.

Resumo | Links | BibTeX | Tags: Electronic Structure, Fibonacci, Si-Ge chains

203.
The First Molecular Wheel: A Theoretical Investigation

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

The First Molecular Wheel: A Theoretical Investigation Proceedings

Cambridge University Press, vol. 1286, 2011.

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

2010

202.
Curved graphene nanoribbons: structure and dynamics of carbon nanobelts

Martins, BVC; Galvao, DS

Curved graphene nanoribbons: structure and dynamics of carbon nanobelts Journal Article

Em: Nanotechnology, vol. 21, não 7, pp. 075710, 2010.

Resumo | Links | BibTeX | Tags: Folding, Graphene, Mechanical Properties, Nanobelts, NanoRibbons

201.
Carbon nanotube with square cross-section: An ab initio investigation

Autreto, PAS; Legoas, SB; Flores, MZS; Galvao, DS

Carbon nanotube with square cross-section: An ab initio investigation Journal Article

Em: The Journal of chemical physics, vol. 133, não 12, pp. 124513, 2010.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, DFT, New Structures, square tubes

200.
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

Em: Molecular Simulation, vol. 36, não 9, pp. 639–643, 2010.

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

199.
Topologically Closed Macromolecules Made of Single Walled Carbon Nanotubes—'Super'-Fullerenes

Coluci, VR; dos Santos, RPB; Galvao, DS

Topologically Closed Macromolecules Made of Single Walled Carbon Nanotubes—'Super'-Fullerenes Journal Article

Em: Journal of Nanoscience and Nanotechnology, vol. 10, não 7, pp. 4378–4383, 2010.

Resumo | Links | BibTeX | Tags: Fullerenes, New Structures, Super Carbons, Super Fullerenes

198.
Temperature effects on the atomic arrangement and conductance of atomic-size gold nanowires generated by mechanical stretching

Lagos, MJ; Sato, F; Autreto, PAS; Galvao, DS; Rodrigues, V; Ugarte, D

Temperature effects on the atomic arrangement and conductance of atomic-size gold nanowires generated by mechanical stretching Journal Article

Em: Nanotechnology, vol. 21, não 48, pp. 485702, 2010.

Resumo | Links | BibTeX | Tags: DFT, Mechanical Properties, Metallic Nanowires, Quantum Transport, TEM

197.
$beta$-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

Em: Molecular Simulation, vol. 36, não 13, pp. 1031–1034, 2010.

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

196.
Adsorption configuration effects on 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

Adsorption configuration effects on the surface diffusion of large organic molecules: The case of Violet Lander Journal Article

Em: The Journal of chemical physics, vol. 133, não 22, pp. 224702, 2010.

Resumo | Links | BibTeX | Tags: DFT, Diffusion, Molecular Electronics, STM, Violet Lander

2009

195.
Graphene to graphane: a theoretical study

Flores, Marcelo ZS; Autreto, Pedro AS; Legoas, Sergio B; Galvao, Douglas S

Graphene to graphane: a theoretical study Journal Article

Em: Nanotechnology, vol. 20, não 46, pp. 465704, 2009.

Resumo | Links | BibTeX | Tags: Functionalization, Graphanes, Graphene, Hydrogenation

194.
Mobius and twisted graphene nanoribbons: stability, geometry and electronic properties

Caetano, Ewerton WS; Freire, Valder N; Santos, Sergio G dos; Galvao, Douglas S; Sato, Fernando

Mobius and twisted graphene nanoribbons: stability, geometry and electronic properties Journal Article

Em: arXiv preprint arXiv:0903.2080, 2009.

Resumo | Links | BibTeX | Tags: Graphene, Mobius, NanoRibbons, Structure

193.
Observation of the smallest metal nanotube with a square cross-section

Lagos, MJ; Sato, Fernando; Bettini, Jeferson; Rodrigues, Varlei; Galvao, Douglas S; Ugarte, Daniel

Observation of the smallest metal nanotube with a square cross-section Journal Article

Em: Nature Nanotechnology, vol. 4, não 3, pp. 149–152, 2009.

Resumo | Links | BibTeX | Tags: Metallic Nanowires, New Structures, Smallest nanotube, TEM, top20

192.
Thermophoretically driven carbon nanotube oscillators

Coluci, VR; Timoteo, VS; Galvao, DS

Thermophoretically driven carbon nanotube oscillators Journal Article

Em: Applied Physics Letters, vol. 95, não 25, pp. 253103, 2009.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Chaos, Oscillators, Thermophoretical

191.
The structure and dynamics of boron nitride nanoscrolls

Perim, Eric; Galvao, Douglas S

The structure and dynamics of boron nitride nanoscrolls Journal Article

Em: Nanotechnology, vol. 20, não 33, pp. 335702, 2009.

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

190.
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

Em: Nanotechnology, vol. 20, não 39, pp. 395701, 2009.

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

189.
New Insights on the Growth of Anisotropic Nanoparticles from Total Energy Calculations

Rocha, Tulio CR; Sato, Fernando; Dantas, Socrates O; Galvao, Douglas S; Zanchet, Daniela

New Insights on the Growth of Anisotropic Nanoparticles from Total Energy Calculations Journal Article

Em: The Journal of Physical Chemistry C, vol. 113, não 28, pp. 11976–11979, 2009.

Resumo | Links | BibTeX | Tags: growth, Nanoparticles, Structure

188.
Graphene to graphane: the role of H frustration in lattice contraction

Legoas, Sergio B; Autreto, Pedro AS; Flores, Marcelo ZS; Galvao, Douglas S

Graphene to graphane: the role of H frustration in lattice contraction Journal Article

Em: arXiv preprint arXiv:0903.0278, 2009.

Resumo | Links | BibTeX | Tags: Functionalization, Graphane, Graphene, Hydrogenation

187.
Defects in Graphene-Based Twisted Nanoribbons: Structural, Electronic, and Optical Properties

Caetano, Ewerton WS; Freire, Valder N; dos Santos, Sergio G; Albuquerque, EL; Galvao, Douglas S; Sato, Fernando

Defects in Graphene-Based Twisted Nanoribbons: Structural, Electronic, and Optical Properties Journal Article

Em: Langmuir, vol. 25, não 8, pp. 4751–4759, 2009.

Resumo | Links | BibTeX | Tags: Defects, Mobius, NanoRibbons, Twisting

186.
On the Lifetime of Suspended Atomic Chains Formed from Stretched Metallic Gold Nanowires

Sato, Fernando; Lagos, Maureen; Autreto, Pedro; Ugarte, Daniel; Galvao, Douglas

On the Lifetime of Suspended Atomic Chains Formed from Stretched Metallic Gold Nanowires Journal Article

Em: Physicae, vol. 8, não 8, 2009, (Invited Paper).

Resumo | Links | BibTeX | Tags: Atomic Chains, Gold, Metallic Nanowires, TEM

185.

Torriani, IL; Silva, JC; Autreto, PAS; Galvao, DS; Caldas, MJ; Graeff, CFO

Low resolution structure of synthetic melanin aggregates in aqueous solutions and organic solvents Journal Article

Em: Acta Crystalographica A, vol. 64, pp. C552, 2009.

Resumo | Links | BibTeX | Tags: Melanin, Structure

2008

184.
Mobius and twisted graphene nanoribbons: Stability, geometry, and electronic properties

E. W. S.; Freire Caetano, V. N. ; dos Santos

Mobius and twisted graphene nanoribbons: Stability, geometry, and electronic properties Journal Article

Em: THE JOURNAL OF CHEMICAL PHYSICS, vol. 128, pp. 164719, 2008.

Resumo | Links | BibTeX | Tags: DFT, Graphene, Mobis, NanoRibbons, Structure

183.
Sign change of Poisson's ratio for carbon nanotube sheets

Hall, Lee J; Coluci, Vitor R; Galvao, Douglas S; Kozlov, Mikhail E; Zhang, Mei; Dantas, Socrates O; Baughman, Ray H

Sign change of Poisson's ratio for carbon nanotube sheets Journal Article

Em: Science, vol. 320, não 5875, pp. 504–507, 2008.

Resumo | Links | BibTeX | Tags: Artificial Muscles, Auxetics, Carbon Nanotube Forests, sheets, top20

182.
Designing conducting polymers using bioinspired ant algorithms

Martins, Bruno VC; Brunetto, Gustavo; Sato, Fernando; Coluci, Vitor R; Galvao, Douglas S

Designing conducting polymers using bioinspired ant algorithms Journal Article

Em: Chemical Physics Letters, vol. 453, não 4, pp. 290–295, 2008.

Resumo | Links | BibTeX | Tags: ANTS algorithms, Artificial Intelligence, Conducting Polymer, Design of Materials

181.
Modeling the auxetic transition for carbon nanotube sheets

Coluci, Vitor R; Hall, Lee J; Kozlov, Mikhail E; Zhang, Mei; Dantas, Socrates O; Galvao, Douglas S; Baughman, Ray H

Modeling the auxetic transition for carbon nanotube sheets Journal Article

Em: Physical Review B, vol. 78, não 11, pp. 115408, 2008.

Resumo | Links | BibTeX | Tags: Auxetics, Carbon Nanotube Forests, Carbon Nanotubes, CNT sheets

180.
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

Em: Nano letters, vol. 8, não 3, pp. 842–847, 2008.

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

179.
Entanglement and the nonlinear elastic behavior of forests of coiled carbon nanotubes

Coluci, Vitor R; Fonseca, Alexandre F; Galvao, Douglas S; Daraio, Chiara

Entanglement and the nonlinear elastic behavior of forests of coiled carbon nanotubes Journal Article

Em: Physical Review Letters, vol. 100, não 8, pp. 086807, 2008.

Resumo | Links | BibTeX | Tags: Carbon Nanotube Forests, Entanglement, Mechanical Properties, top20

178.
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

Em: The Journal of Chemical Physics, vol. 129, não 6, pp. 064506, 2008.

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

177.
Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations

Konstantinova, Elena; Camilo Jr, Alexandre; Barone, Paulo MVB; Dantas, Socrates O; Galvao, Douglas S

Some electronic properties of saturated and unsaturated cubane oligomers using DFT-based calculations Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 868, não 1, pp. 37–41, 2008.

Resumo | Links | BibTeX | Tags: Cubanes, DFT, Polymer

176.
Low-temperature specific heat spectra considering nonextensive long-range correlated quasiperiodic DNA molecules

Moreira, DA; Albuquerque, EL; da Silva, LR; Galvao, DS

Low-temperature specific heat spectra considering nonextensive long-range correlated quasiperiodic DNA molecules Journal Article

Em: Physica A: Statistical Mechanics and its Applications, vol. 387, não 22, pp. 5477–5482, 2008.

Resumo | Links | BibTeX | Tags: DNA sequences, Fibonacci, nonextensive

175.
Large electromechanical response in silicon nanowires predicted from first-principles electronic structure calculations

Rurali, R; Cartoixa, X; Galvao, DS

Large electromechanical response in silicon nanowires predicted from first-principles electronic structure calculations Journal Article

Em: Physical Review B, vol. 77, não 7, pp. 073403, 2008.

Resumo | Links | BibTeX | Tags: DFT, Eletroactuation, Nanowires, Silicon

174.
Atomic-size Silver Nanotube

Lagos, M; Sato, F; Bettini, J; Rdrigues, V; Galvao, D; Ugarte, D

Atomic-size Silver Nanotube Book Section

Em: EMC 2008 14th European Microscopy Congress 1--5 September 2008, Aachen, Germany, pp. 493–494, Springer Berlin Heidelberg, 2008, (Book Chapter).

Resumo | Links | BibTeX | Tags: Metallic Nanowires, New Structures, Silver Nanotubes, TEM

173.
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

Em: MRS Proceedings, vol. 1130, pp. 1130–W06, 2008.

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

172.

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

Carbon nanotubes as R-bars of high aspect ratio composite nanotools Technical Report

2008.

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

2007

171.
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

Em: Nanotechnology, vol. 18, não 33, pp. 335702, 2007.

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

170.
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

Em: Physical Review B, vol. 75, não 7, pp. 075417, 2007.

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

169.
Prediction of the hydrogen storage capacity of carbon nanoscrolls

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

Prediction of the hydrogen storage capacity of carbon nanoscrolls Journal Article

Em: Physical Review B, vol. 75, não 12, pp. 125404, 2007.

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

168.
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

Em: Chemical Physics Letters, vol. 441, não 1, pp. 78–82, 2007.

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

167.
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

Em: Journal of Computational Chemistry, vol. 28, não 10, pp. 1724–1734, 2007.

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

166.
Size limit of defect formation in pyramidal Pt nanocontacts

Rodrigues, V; Sato, F; Galvao, DS; Ugarte, D

Size limit of defect formation in pyramidal Pt nanocontacts Journal Article

Em: Physical Review Letters, vol. 99, não 25, pp. 255501, 2007.

Resumo | Links | BibTeX | Tags: DFT, Metallic Nanowires, Platinum, Structure, TEM, top20

165.
Structural and electronic properties of zigzag carbon nanotubes filled with small fullerenes

Troche, KS; Coluci, VR; Rurali, R; Galvao, DS

Structural and electronic properties of zigzag carbon nanotubes filled with small fullerenes Journal Article

Em: Journal of Physics: Condensed Matter, vol. 19, não 23, pp. 236222, 2007.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, CNT encapsulation, Electronic Structure, Fullerenes, Peapods

164.
Is it possible to grow amorphous normal nanosprings?

Fonseca, Alexandre F; Malta, CP; Galvao, DS

Is it possible to grow amorphous normal nanosprings? Journal Article

Em: Nanotechnology, vol. 18, não 43, pp. 435606, 2007.

Resumo | Links | BibTeX | Tags: Elasticity, Helical Structures, Mechanical Properties, Nanowires

163.
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

Em: arXiv preprint arXiv:0707.3831, 2007.

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

162.
Is Small Perfect? Size Limit to Defect Formation in Pyramidal Pt Nanocontacts

Rodrigues, Varlei; Sato, Fernando; Galvao, Douglas S; Ugarte, Daniel

Is Small Perfect? Size Limit to Defect Formation in Pyramidal Pt Nanocontacts Journal Article

Em: arXiv preprint arXiv:0707.4187, 2007.

Resumo | Links | BibTeX | Tags: Defects, DFT, Metallic Nanowires, Structure, TEM

161.
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

Em: arXiv preprint arXiv:0707.1777, 2007.

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

160.
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

Em: arXiv preprint arXiv:0708.2915, 2007.

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

159.
Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology

Sato, Fernando; Braga, Scheila F; Santos, Helio F dos; Galvao, Douglas S

Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology Journal Article

Em: arXiv preprint arXiv:0708.2931, 2007.

Resumo | Links | BibTeX | Tags: Drug Design, Electronic Structure, Neural Networks, PCA/HCA, Tetracyclines, Theory of Electronic Indices

158.
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 Proceedings

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

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

157.
Nanotube-or graphene-based nanoarmors

Pugno, Nicola; Coluci, V; Galvao, DS

Nanotube-or graphene-based nanoarmors Book Chapter

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

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

156.
Elastic Properties of Normal and Binormal Helical Nanowires

Fonseca, AD; Malta, CP; Galvao, DS

Elastic Properties of Normal and Binormal Helical Nanowires Proceedings

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

Resumo | Links | BibTeX | Tags: Elasticity, Helical Structures, Mechanical Properties, Nanowires

2006

155.
Geometric and electronic structure of carbon nanotube networks:'super'-carbon nanotubes

Coluci, Vitor R; Galvao, Douglas S; Jorio, A

Geometric and electronic structure of carbon nanotube networks:'super'-carbon nanotubes Journal Article

Em: Nanotechnology, vol. 17, não 3, pp. 617, 2006.

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

154.
Experimental realization of suspended atomic chains composed of different atomic species

Bettini, Jefferson; Sato, Fernando; Coura, Pablo Zimmerman; Dantas, SO; Galvao, Douglas Soares; Ugarte, Daniel

Experimental realization of suspended atomic chains composed of different atomic species Journal Article

Em: Nature Nanotechnology, vol. 1, não 3, pp. 182–185, 2006.

Resumo | Links | BibTeX | Tags: Metallic Nanowires, Molecular Dynamics, TEM, top20

153.
Transmission electron microscopy and molecular dynamics study of the formation of suspended copper linear atomic chains

Sato, F; Moreira, AS; Bettini, J; Coura, PZ; Dantas, SO; Ugarte, D; Galvao, DS

Transmission electron microscopy and molecular dynamics study of the formation of suspended copper linear atomic chains Journal Article

Em: Physical Review-Section B-Condensed Matter, vol. 74, não 19, pp. 193401–193401, 2006.

Resumo | Links | BibTeX | Tags: Linear Atomic Chains, Metallic Nanowires, Molecular Dynamics, TEM

152.
Synthetic melanin films: Assembling mechanisms, scaling behavior, and structural properties

Lorite, Gabriela S; Coluci, Vitor R; da Silva, Maria Ivonete N; Deziderio, Shirlei N; Graeff, Carlos Frederico O; Galvao, Douglas S; Cotta, Monica A

Synthetic melanin films: Assembling mechanisms, scaling behavior, and structural properties Journal Article

Em: Journal of Applied Physics, vol. 99, não 11, pp. 113511, 2006.

Resumo | Links | BibTeX | Tags: Electronic Structure, Melanin, Structure

151.
Prediction of giant electroactuation for papyruslike carbon nanoscroll structures: first-principles calculations

Rurali, R; Coluci, VR; Galvao, DS

Prediction of giant electroactuation for papyruslike carbon nanoscroll structures: first-principles calculations Journal Article

Em: Physical Review B, vol. 74, não 8, pp. 085414, 2006.

Resumo | Links | BibTeX | Tags: DFT, Electronic Structure, Eletroactuation, Scrolls

150.
Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study

Braga, SF; Galvao, DS

Single wall carbon nanotubes polymerization under compression: An atomistic molecular dynamics study Journal Article

Em: Chemical physics letters, vol. 419, não 4, pp. 394–399, 2006.

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

149.
Elastic properties of nanowires

da Fonseca, Alexandre F; Malta, CP; Galvao, Douglas S

Elastic properties of nanowires Journal Article

Em: Journal of Applied Physics, vol. 99, não 9, pp. 094310, 2006.

Resumo | Links | BibTeX | Tags: Elasticity, Filaments, Nanowires

148.
Mechanical properties of amorphous nanosprings

da Fonseca, Alexandre F; Malta, CP; Galvao, DS

Mechanical properties of amorphous nanosprings Journal Article

Em: Nanotechnology, vol. 17, não 22, pp. 5620, 2006.

Resumo | Links | BibTeX | Tags: Elasticity, Filaments, Nanowires

147.
On the Formation of Copper Linear Atomic Suspended Chains

Sato, F; Moreira, AS; Bettini, J; Coura, PZ; Dantas, SO; Ugarte, D; Galvao, DS

On the Formation of Copper Linear Atomic Suspended Chains Journal Article

Em: arXiv preprint cond-mat/0602092, 2006.

Resumo | Links | BibTeX | Tags: Copper, Linear Atomic Chains, Metallic Nanowires, Molecular Dynamics, TEM

146.
Elastic Properties of Normal and Binormal Helical Nanowires

da Fonseca, Alexandre Fontes; Malta, CP; Galvao, Douglas S

Elastic Properties of Normal and Binormal Helical Nanowires Proceedings

Cambridge University Press, vol. 963, 2006.

Resumo | Links | BibTeX | Tags: Elasticity, Filaments, Metallic Nanowires

145.
Electronic and Mechanical Properties of Super Carbon Nanotube Networks

Coluci, Vitor R; Dantas, Socrates O; Jorio, Ado; Galvao, Douglas S.

Electronic and Mechanical Properties of Super Carbon Nanotube Networks Proceedings

Cambridge University Press, vol. 963, 2006.

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

144.
Nanowires and Suspended Atom Chains from Metal alloys

Bettini, J; Sato, F; Coura, PZ; Dantas, SO; Galvao, DS; Ugarte, D

Nanowires and Suspended Atom Chains from Metal alloys Journal Article

Em: arXiv preprint cond-mat/0601617, 2006.

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

143.
Prediction of Giant Electro-actuation for Carbon Nanoscrolls

Rurali, R; Coluci, VR; Galvao, DS

Prediction of Giant Electro-actuation for Carbon Nanoscrolls Journal Article

Em: arXiv preprint cond-mat/0603239, 2006.

Resumo | Links | BibTeX | Tags: DFT, Electroactuation, Electronic Structure, Scrolls

142.
Doping of zigzag carbon nanotubes through the encapsulation of small fullerenes

Troche, KS; Coluci, VR; Rurali, R; Galvao, DS

Doping of zigzag carbon nanotubes through the encapsulation of small fullerenes Journal Article

Em: arXiv preprint cond-mat/0607197, 2006.

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

2005

141.
Prediction of ordered phases of encapsulated C60, C70, and C78 inside carbon nanotubes

Troche, Karla S; Coluci, Vitor R; Braga, Scheila F; Chinellato, David D; Sato, Fernando; Legoas, Sergio B; Rurali, Riccardo; Galvao, Douglas S

Prediction of ordered phases of encapsulated C60, C70, and C78 inside carbon nanotubes Journal Article

Em: Nano letters, vol. 5, não 2, pp. 349–355, 2005.

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

140.
Chaotic signature in the motion of coupled carbon nanotube oscillators

Coluci, VR; Legoas, SB; de Aguiar, MAM; Galvao, DS

Chaotic signature in the motion of coupled carbon nanotube oscillators Journal Article

Em: Nanotechnology, vol. 16, não 4, pp. 583, 2005.

Resumo | Links | BibTeX | Tags: Carbon Nanotubes, Chaos, Oscillators

139.
Computer simulations of gold nanowire formation: the role of outlayer atoms

Sato, F; Moreira, AS; Coura, PZ; Dantas, SO; Legoas, SB; Ugarte, D; Galvao, DS

Computer simulations of gold nanowire formation: the role of outlayer atoms Journal Article

Em: Applied Physics A (invited paper), vol. 81, não 8, pp. 1527–1531, 2005.

Resumo | Links | BibTeX | Tags: Linear Atomic Chains, Metallic Nanowires, Molecular Dynamics, TEM

138.

Legoas, SB; Rodrigues, V; Ugarte, D; Galvao, DS

Legoas et al. Reply Journal Article

Em: Physical Review Letters, vol. 95, não 16, pp. 169602, 2005.

Links | BibTeX | Tags: Linear Atomic Chains, Metallic Nanowires, Molecular Dynamics

137.
Band gap engineering for poly (p-phenylene) and poly (p-phenylene vinylene) copolymers using the tight-binding approach

Giro, Ronaldo; Caldas, Mar'ilia Junqueira; Galvao, Douglas Soares

Band gap engineering for poly (p-phenylene) and poly (p-phenylene vinylene) copolymers using the tight-binding approach Journal Article

Em: International Journal of Quantum Chemistry, vol. 103, não 5, pp. 588–596, 2005.

Resumo | Links | BibTeX | Tags: Conducting Polymers, Electronic Structure, PPP, PPV

136.
Structural and electronic properties of radialenes and related systems

Konstantinova, Elena; Galvao, Douglas S; Barone, Paulo MVB; Dantas, Socrates O

Structural and electronic properties of radialenes and related systems Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 729, não 3, pp. 203–210, 2005.

Resumo | Links | BibTeX | Tags: DFT, Electronic Structure, Radialenes

135.
Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors

Troche, Karla S; Braga, Scheila F; Coluci, Vitor R; Galvao, Douglas S

Carcinogenic classification of polycyclic aromatic hydrocarbons through theoretical descriptors Journal Article

Em: International journal of quantum chemistry, vol. 103, não 5, pp. 718–730, 2005.

Resumo | Links | BibTeX | Tags: Carcinogenesis, HCA, Neural Networks, PCA, Polycyclic Aromatic Hydrocarbons (PAHs), Theory of Electronic Indices

134.

Campos, Paulo RA; de Oliveira, Viviane M; Giro, Ronaldo; Galvao, Douglas S

Campos et al. Reply Journal Article

Em: Physical Review Letters, vol. 95, não 22, pp. 229802, 2005.

Links | BibTeX | Tags: Cellular Automata, Cicadas, Prime Numbers

133.
Binormal nanohelices

da Fonseca, Alexandre F; Galvao, Douglas S; Malta, Coraci P

Binormal nanohelices Proceedings

Cambridge University Press, vol. 903, 2005.

Resumo | Links | BibTeX | Tags: Elasticity, Filaments, Nanowires

132.
Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study

Coluci, Vitor; Braga, Scheila F; Baughman, Ray H; Galvao, Douglas S

Hydrogen Storage in Carbon Nanoscrolls: A Molecular Dynamics Study Proceedings

Cambridge University Press, vol. 885, 2005.

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

2004

131.
Structure and dynamics of carbon nanoscrolls

Braga, Scheila F; Coluci, Vitor R; Legoas, Sergio B; Giro, Ronaldo; Galvao, Douglas S; Baughman, Ray H

Structure and dynamics of carbon nanoscrolls Journal Article

Em: Nano Letters, vol. 4, não 5, pp. 881–884, 2004.

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

130.
Gigahertz nanomechanical oscillators based on carbon nanotubes

Legoas, SB; Coluci, VR; Braga, SF; Coura, PZ; Dantas, SO; Galvao, DS

Gigahertz nanomechanical oscillators based on carbon nanotubes Journal Article

Em: Nanotechnology, vol. 15, não 4, pp. S184, 2004.

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

129.
Indication of unusual pentagonal structures in atomic-size Cu nanowires

Gonzalez, JC; Rodrigues, V; Bettini, J; Rego, LGC; Rocha, AR; Coura, PZ; Dantas, SO; Sato, F; Galvao, DS; Ugarte, D

Indication of unusual pentagonal structures in atomic-size Cu nanowires Journal Article

Em: Physical Review Letters, vol. 93, não 12, pp. 126103, 2004.

Resumo | Links | BibTeX | Tags: Copper Nanowires, Linear Atomic Chains, Metallic Nanowires, Molecular Dynamics, TEM, top20

128.
Lock-and-key effect in the surface diffusion of large organic molecules probed by STM

Otero, Roberto; Hummelink, Frauke; Sato, Fernando; Legoas, Sergio B; Thostrup, Peter; Lægsgaard, Erik; Stensgaard, Ivan; Galvao, Douglas S; Besenbacher, Flemming

Lock-and-key effect in the surface diffusion of large organic molecules probed by STM Journal Article

Em: Nature Materials, vol. 3, não 11, pp. 779–782, 2004.

Resumo | Links | BibTeX | Tags: Landers, Molecular Dynamics, Molecular Electronics, STM, top20

127.
On the structural and stability features of linear atomic suspended chains formed from gold nanowires stretching

Coura, Pablo Z; Legoas, Sergio B; Moreira, Anderson S; Sato, Fernando; Rodrigues, Varlei; Dantas, Socrates O; Ugarte, Daniel; Galvao, Douglas S

On the structural and stability features of linear atomic suspended chains formed from gold nanowires stretching Journal Article

Em: Nano Letters, vol. 4, não 7, pp. 1187–1191, 2004.

Resumo | Links | BibTeX | Tags: Liinear Atomic Chains, Metallic Nanowires, Molecular Dynamics, Structure, TEM

126.
Mechanical properties of nanosprings

da Fonseca, Alexandre F; Galvao, Douglas S

Mechanical properties of nanosprings Journal Article

Em: Physical review letters, vol. 92, não 17, pp. 175502, 2004.

Resumo | Links | BibTeX | Tags: Elasticity, Filaments, Nanowires

125.
Contaminants in suspended gold chains: An ab initio molecular dynamics study

Legoas, Sergio B; Rodrigues, Varlei; Ugarte, Daniel; Galvao, Douglas S

Contaminants in suspended gold chains: An ab initio molecular dynamics study Journal Article

Em: Physical Review Letters, vol. 93, não 21, pp. 216103, 2004.

Resumo | Links | BibTeX | Tags: DFT, Electronic Structure, Linear Atomic Chains, Metallic Nanowires, top20

124.
Molecular dynamics simulations of C6) nanobearings

Legoas, Sergio B; Giro, Ronaldo; Galvao, Douglas S

Molecular dynamics simulations of C6) nanobearings Journal Article

Em: Chemical physics letters, vol. 386, não 4, pp. 425–429, 2004.

Resumo | Links | BibTeX | Tags: C60, Fullerenes, Molecular Dynamics, Nanobearing, Tribology

123.
New families of carbon nanotubes based on graphyne motifs

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

New families of carbon nanotubes based on graphyne motifs Journal Article

Em: Nanotechnology, vol. 15, não 4, pp. S142, 2004.

Resumo | Links | BibTeX | Tags: Allotropes, Electronic Structure, Graphynes, Nanotubes

122.
Emergence of prime numbers as the result of evolutionary strategy

Campos, Paulo RA; de Oliveira, Viviane M; Giro, Ronaldo; Galvao, Douglas S

Emergence of prime numbers as the result of evolutionary strategy Journal Article

Em: Physical Review Letters, vol. 93, não 9, pp. 098107, 2004.

Resumo | Links | BibTeX | Tags: Cellular Automata, Cicadas, Patterns, Prime Numbers, top20

121.
Comparative parametric method 5 (PM5) study of trans-stilbene

Vendrame, R; Coluci, Vitor Rafael; Galvao, Douglas Soares

Comparative parametric method 5 (PM5) study of trans-stilbene Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 686, não 1, pp. 103–108, 2004.

Resumo | Links | BibTeX | Tags: Electronic Structure, MOPAC, PM3, PM5, Stilbene

120.
Theoretical investigation of electromechanical effects for graphyne carbon nanotubes

Coluci, VR; Galvao, DS; Baughman, RH

Theoretical investigation of electromechanical effects for graphyne carbon nanotubes Journal Article

Em: The Journal of chemical physics, vol. 121, não 7, pp. 3228–3237, 2004.

Resumo | Links | BibTeX | Tags: Allotropes, Electroactuation, Electronic Structure, Graphynes, Nanotubes

119.
Benzo [c] quinolizin-3-ones theoretical investigation: SAR analysis and application to nontested compounds

Braga, Scheila Furtado; Galvao, Douglas Soares

Benzo [c] quinolizin-3-ones theoretical investigation: SAR analysis and application to nontested compounds Journal Article

Em: Journal of chemical information and computer sciences, vol. 44, não 6, pp. 1987–1997, 2004.

Resumo | Links | BibTeX | Tags: Drug Design, Electronic Structure, PCA/HCA, Theory of Electronic Indices

118.
Effects of chlorine gas exposure on the optical properties of rhodium phthalocyanine films

Gaffo, Luciana; Couto Jr, Odilon DD; Giro, Ronaldo; Brasil, Maria JSP; Galvao, Douglas S; Cerdeira, Fernando; de Oliveira Jr, Osvaldo N; Wohnrath, Karen

Effects of chlorine gas exposure on the optical properties of rhodium phthalocyanine films Journal Article

Em: Solid state communications, vol. 131, não 1, pp. 53–56, 2004.

Resumo | Links | BibTeX | Tags: Films, Phthalocyanine, Sensors

117.
The role of carbon contamination in metallic nanowires

Galvao, Douglas Soares; Rodrigues, Varlei; Ugarte, Daniel; Legoas, Sergio Benites

The role of carbon contamination in metallic nanowires Journal Article

Em: Materials Research, vol. 7, não 2, pp. 339–342, 2004.

Resumo | Links | BibTeX | Tags: Contaminantes, Electronic Structure, Linear Atomic Chains, Metallic Nanowires, Structure

116.
Hysteresis-like behavior in MBANP crystals

dos Santos, Adenilson O; Avanci, Luis H; Cardoso, Lisandro P; Giro, Ronaldo; Legoas, Sergio B; Galvao, Douglas S; Sherwood, John N

Hysteresis-like behavior in MBANP crystals Journal Article

Em: Crystal growth & design, vol. 4, não 5, pp. 1079–1081, 2004.

Resumo | Links | BibTeX | Tags: Crystallographic Structure, Electronic Structure, Molecular Crystals

115.
Strong spatial beryllium doping selectivity on InGaP layers grown on pre-patterned GaAs substrates by chemical beam epitaxy

De Castro, MPP; Von Zuben, AA; Frateschi, NC; Santo, LLE; Galvao, DS; Bettini, J; De Carvalho, MMG

Strong spatial beryllium doping selectivity on InGaP layers grown on pre-patterned GaAs substrates by chemical beam epitaxy Journal Article

Em: Journal of crystal growth, vol. 266, não 4, pp. 429–434, 2004.

Resumo | Links | BibTeX | Tags: Crystal Growth, Doping, Electronic Structure

2003

114.
Families of carbon nanotubes: Graphyne-based nanotubes

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

Families of carbon nanotubes: Graphyne-based nanotubes Journal Article

Em: Physical Review B, vol. 68, não 3, pp. 035430, 2003.

Resumo | Links | BibTeX | Tags: Allotropes, Electronic Structure, Graphynes, Nanotubes

113.
A structure-activity study of taxol, taxotere, and derivatives using the electronic indices methodology (EIM)

Braga, Scheila Furtado; Galvao, Douglas Soares

A structure-activity study of taxol, taxotere, and derivatives using the electronic indices methodology (EIM) Journal Article

Em: Journal of chemical information and computer sciences, vol. 43, não 2, pp. 699–706, 2003.

Resumo | Links | BibTeX | Tags: Drug Design, Electronic Structure, Taxol, Taxotere, Theory of Electronic Indices

112.
Using artificial intelligence methods to design new conducting polymers

Giro, Ronaldo; Cyrillo, Marcio; Galvao, Douglas Soares

Using artificial intelligence methods to design new conducting polymers Journal Article

Em: Materials Research, vol. 6, não 4, pp. 523–528, 2003.

Resumo | Links | BibTeX | Tags: Artificial Intelligence, Conducting Polymers, Genetic Algorithms, Material Design

111.
Electronic structure investigation of biosensor polymer

Del Nero, J; Galvao, DS; Laks, B

Electronic structure investigation of biosensor polymer Journal Article

Em: Optical Materials, vol. 21, não 1, pp. 461–466, 2003.

Resumo | Links | BibTeX | Tags: Conducting Polymers, Electronic Structure, Sensors

110.
Semiempirical studies of the electronic structure of polyphenylene sulfide phenyleneamine

Giro, R; Galvao, DS

Semiempirical studies of the electronic structure of polyphenylene sulfide phenyleneamine Journal Article

Em: International journal of quantum chemistry, vol. 95, não 3, pp. 252–259, 2003.

Resumo | Links | BibTeX | Tags: co-polymers, Conducting Polymers, Electronic Structure, PANi, PPS, PPSA

109.
Graphyne Nanotubes: New Families of Carbon Nanotubes

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

Graphyne Nanotubes: New Families of Carbon Nanotubes Proceedings

Warrendale, Pa.; Materials Research Society; 1999, vol. 739, 2003.

Resumo | Links | BibTeX | Tags: Allotropes, Electronic Structure, Graphynes, Nanotubes

108.
Molecular-dynamics simulations of carbon nanotubes as gigahertz oscillators

VR Coluci SB Legoas, SF Braga

Molecular-dynamics simulations of carbon nanotubes as gigahertz oscillators Journal Article

Em: Physical Review Letters, vol. 90, não 5, pp. 055504, 2003.

Resumo | BibTeX | Tags: Carbon Nanotubes, Molecular Dynamics, Oscillators, top20

2002

107.
Origin of anomalously long interatomic distances in suspended gold chains

Legoas, Sergio B; Galvao, Douglas S; Rodrigues, Varlei; Ugarte, Daniel

Origin of anomalously long interatomic distances in suspended gold chains Journal Article

Em: Physical Review Letters, vol. 88, não 7, pp. 076105, 2002.

Resumo | Links | BibTeX | Tags: DFT, Electronic Structure, Linear Atomic Chains, Metallic Nanowires, TEM, top20

106.
Designing conducting polymers using genetic algorithms

Giro, R; Cyrillo, M; Galvao, DS

Designing conducting polymers using genetic algorithms Journal Article

Em: Chemical Physics Letters, vol. 366, não 1, pp. 170–175, 2002.

Resumo | Links | BibTeX | Tags: Conducting Polymers, Electronic Structure, Genetic Algorithms, Material Design

105.
Identifying relevant molecular descriptors related to carcinogenic activity of polycyclic aromatic hydrocarbons (PAHs) using pattern recognition methods

Coluci, Vitor Rafael; Vendrame, Rosana; Braga, RS; Galvao, DS

Identifying relevant molecular descriptors related to carcinogenic activity of polycyclic aromatic hydrocarbons (PAHs) using pattern recognition methods Journal Article

Em: Journal of chemical information and computer sciences, vol. 42, não 6, pp. 1479–1489, 2002.

Resumo | Links | BibTeX | Tags: Carcinogenesis, Neural Networks, PCA/HCA, Polycyclic Aromatic Hydrocarbons (PAHs), Theory of Electronic Indices

104.
Structure--activity relationship (SAR) studies of the tripos benchmark steroids

Vendrame, R; Coluci, VR; Braga, RS; Galvao, DS

Structure--activity relationship (SAR) studies of the tripos benchmark steroids Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 619, não 1, pp. 195–205, 2002.

Resumo | Links | BibTeX | Tags: Drug Design, Electronic Structure, HCA/PCA, Neural Networks, Tripos

103.
A semiempirical study on the electronic structure of 10-deacetylbaccatin-III

Braga, SF; Galvao, DS

A semiempirical study on the electronic structure of 10-deacetylbaccatin-III Journal Article

Em: Journal of Molecular Graphics and Modelling, vol. 21, não 1, pp. 57–70, 2002.

Resumo | Links | BibTeX | Tags: Baccatin, Drug Design, Electronic Structure, Taxol, Taxotere, Theory of Electronic Indices

102.
New families of carbon nanotubes

Coluci, V R; Braga, SF; Legoas, Sergio B; Galvao, Douglas S; Baughman, RH

New families of carbon nanotubes Journal Article

Em: arXiv preprint cond-mat/0207085, 2002.

Resumo | Links | BibTeX | Tags: Allotropes, Electronic Structure, Graphynes, Nanotubes

101.
The Role of Carbon Contamination in Suspended Gold Nanowires

Legoas, Sergio B; Galvao, Douglas S; Rodrigues, Varlei; Ugarte, Daniel

The Role of Carbon Contamination in Suspended Gold Nanowires Journal Article

Em: MRS Proceedings, vol. 738, pp. G14–6, 2002.

Resumo | Links | BibTeX | Tags: DFT, Electronic Structure, Linear Atomic Chains, Metallic Nanowires, TEM

100.
Dual-Mode Optical Molecular Switching Systems for Organic Memories

Galvao, DS; Braga, SF; Barone, PMVB; Dantas, SO

Dual-Mode Optical Molecular Switching Systems for Organic Memories Proceedings

Cambridge Univ Press, vol. 708, 2002.

Resumo | Links | BibTeX | Tags: Electronic Structure, Molecular Electronics

2001

99.

Vendrame, R; Braga, RS; Takahata, Y; Galvao, DS

Structure--carcinogenic activity relationship studies of polycyclic aromatic hydrocarbons (PAHs) with pattern-recognition methods Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 539, não 1, pp. 253–265, 2001.

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98.

Braga, SF; Galv ao, DS; Barone, PMVB; Dantas, SO

A theoretical investigation on the dual-mode photoswitching mechanism of some chiroptical systems Journal Article

Em: The Journal of Physical Chemistry B, vol. 105, não 35, pp. 8334–8338, 2001.

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97.

Lavarda, FC; Galv ao, DS; Laks, B

Soliton clusters inducing insulator-to-metal transition in polyacetylene: a Su--Schrieffer--Heeger model study Journal Article

Em: Synthetic metals, vol. 123, não 2, pp. 211–215, 2001.

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96.

Galv ao, DS; Laks, B; da Silva, RR; Torres, JHS; Kopelevich, Y

High-Temperature Superconductivity in Graphite-Sulfur Composites: Theoretical Analysis Journal Article

Em: MRS Proceedings, vol. 689, pp. E5–2, 2001.

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95.

Dantas, S'ocrates de O; Barone, Paulo MVB; Braga, Scheila F; Galv ao, Douglas S

A dual-mode photoswitching mechanism and charge transfer on chiroptical systems—theoretical study Journal Article

Em: Synthetic metals, vol. 116, não 1, pp. 275–279, 2001.

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94.

Galv ao, DS; Braga, SF; Barone, PMVB; Dantas, SO

Dual-Mode Optical Molecular Switching Systems for Organic Memories Journal Article

Em: MRS Proceedings, vol. 708, pp. BB10–27, 2001.

BibTeX | Tags:

2000

93.

Braga, RS; Barone, PMVB; Galv ao, DS

La identificaci'on de la actividad cancer'igena de metilado y no metilado, hidrocarburos arom'aticos polic'iclicos (HAP) a trav'es de 'indices electr'onicos y topol'ogicos Journal Article

Em: Brazilian Journal of Physics, vol. 30, não 3, pp. 560–568, 2000.

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92.

Barone, PMVB; Braga, RS; Camilo Jr, A; Galvao, DS

Electronic indices from semi-empirical calculations to identify carcinogenic activity of polycyclic aromatic hydrocarbons Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 505, não 1, pp. 55–66, 2000.

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91.

Braga, RS; Vendrame, Rosana; Galv ao, DS

Structure-Activity Relationship Studies of Substituted 17$alpha$-Acetoxyprogesterone Hormones Journal Article

Em: Journal of chemical information and computer sciences, vol. 40, não 6, pp. 1377–1385, 2000.

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90.

Santo, Larissa LE; Durrant, Steven F; Rangel, Elidiane C; Galv ao, Douglas S; de Moraes, M'ario A Bica

Semi-empirical modeling of the optical gap of amorphous hydrogenated nitrogenated carbon films Journal Article

Em: Journal of Vacuum Science & Technology A, vol. 18, não 5, pp. 2466–2471, 2000.

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89.

Braga, RS; Barone, PMVB; Galvao, DS

Identifying carcinogenic activity of methylated and non-methylated polycyclic aromatic hydrocarbons (PAHs) through electronic and topological indices Journal Article

Em: Brazilian Journal of Physics, vol. 30, não 3, pp. 560–568, 2000.

BibTeX | Tags:

88.

Barone, PMVB; Braga, RS; Galv ao, DS

Identifying Carcinogenic Actividade of Methylated and non-Methylated Polycyclic Aromatic Hydrocarbons (PAHs) Through Eletronic and Topological Indices Journal Article

Em: Brazilian Journal of Physics, vol. 30, pp. 560–568, 2000.

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87.

Braga, RS; Cardoso, LP; Galvao, DS; Avanci, LH

Deformation in meta-nitroaniline organic crystals through hipocycloidal anisotropy Journal Article

Em: 2000.

BibTeX | Tags:

1999

86.

Vendrame, Rosana; Braga, RS; Takahata, Y; Galvao, DS

Structure-activity relationship studies of carcinogenic activity of polycyclic aromatic hydrocarbons using calculated molecular descriptors with principal component analysis and neural network methods Journal Article

Em: Journal of chemical information and computer sciences, vol. 39, não 6, pp. 1094–1104, 1999.

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85.

Braga, RS; Barone, PMVB; Galvao, DS

Identifying carcinogenic activity of methylated polycyclic aromatic hydrocarbons (PAHs) Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 464, não 1, pp. 257–266, 1999.

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84.

Bolivar-Marinez, LE; Galvao, DS; Caldas, MJ

Geometric and spectroscopic study of some molecules related to eumelanins. 1. Monomers Journal Article

Em: The Journal of Physical Chemistry B, vol. 103, não 15, pp. 2993–3000, 1999.

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83.

Monomers, I; Bolivar-Marinez, LE; Galvao, DS; Caldas, MJ

Geometric and Spectroscopic Study of Some Molecules Related to Eumelanins Journal Article

Em: JOURNAL OF PHYSICAL CHEMISTRY B, vol. 103, pp. 2993–3000, 1999.

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82.

Cyrillo, M; Galv ao, DS

Structure--activity relationship study of some inhibitors of HIV-1 integrase Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 464, não 1, pp. 267–272, 1999.

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81.

Barone, PMVB; Dantas, SO; Galv ao, DS

A semi--empirical study on the electronic structure of ellipticines Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 465, não 2, pp. 219–229, 1999.

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80.

Cyrillo, M; Galv ao, DS

Chem2Pac: A Computational Chemistry Integrator for Windows. Journal Article

Em: EPA NEWSLETTER-EUROPEAN PHOTOCHEMISTRY ASSOCIATION, pp. 31–34, 1999.

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79.

Avanci, LH; Braga, RS; Cardoso, LP; Galvao, DS; Sherwood, JN

Hysteresislike Behavior in Meta-Nitroaniline Crystals Journal Article

Em: Physical Review Letters, vol. 83, não 24, pp. 5146, 1999.

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78.

Barone, PMVB; Dantas, SO; Galv ao, DS

A dual-mode photoswitching investigation Journal Article

Em: Synthetic metals, vol. 102, não 1, pp. 1454–1455, 1999.

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77.

Barone, PMVB; Camilo Jr, A; Galv ao, DS

Theoretical characterization of oligocubanes Journal Article

Em: Synthetic metals, vol. 102, não 1, pp. 1410, 1999.

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76.

Cyrillo, M; Galvao, DS

HyperSpin: Conformational Search Add-on to HyperChem^ T^ M. Journal Article

Em: EPA NEWSLETTER-EUROPEAN PHOTOCHEMISTRY ASSOCIATION, pp. 34–38, 1999.

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75.

Santo, LL do E; Galv ao, DS

Structure--activity study of indolequinones bioreductive alkylating agents Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 464, não 1, pp. 273–279, 1999.

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74.

PMVB, Barone; Galvao, DS

IDENTIFYING CARCINOGENIC ACTIVITY OF METHYLATED POLYCYCLIC AROMATIC HYDROCARBONS (PAHS) Journal Article

Em: Computational and Theoretical Chemistry, vol. 464, 1999.

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1997

73.

Durrant, Steven F; Castro, Sandra GC; Bol'ivar-Marinez, Luz Elena; Galv ao, Douglas S; Bica de Moraes, M'ario A

Structural and optical properties of amorphous hydrogenated fluorinated carbon films produced by PECVD Journal Article

Em: Thin Solid Films, vol. 304, não 1, pp. 149–156, 1997.

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72.

Baughman, RH; Galvao, DS; Cui, C; Dantas, SO

Hinged and chiral polydiacetylene carbon crystals Journal Article

Em: Chemical physics letters, vol. 269, não 3, pp. 356–364, 1997.

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71.

Laks, B; Galv ao, DS

Extended states in interacting disordered polyacetylenelike chains Journal Article

Em: Physical Review B, vol. 56, não 3, pp. 967, 1997.

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70.

Durrant, Steven F; de Oliveira, Ricardo T; Castro, Sandra GC; Galvao, Douglas S; Bica de Moraes, Mario A; others,

Structural and optical properties of plasma-deposited amorphous hydrogenated oxygenated carbon films Journal Article

Em: Journal of Vacuum Science & Technology A: Vacuum, Surfaces, and Films, vol. 15, não 3, pp. 1334–1339, 1997.

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69.

Dantas, SO; Dos Santos, MC; Galvao, DS

Theoretical investigation of an all-organic molecular transistor Journal Article

Em: Synthetic metals, vol. 85, não 1, pp. 1143–1144, 1997.

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68.

Bolivar-Marinez, LE; Dos Santos, MC; Galvao, DS

On the fluorescence of substituted oligothiophenes Journal Article

Em: Synthetic metals, vol. 85, não 1, pp. 1117–1118, 1997.

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67.

Laks, B; Galv ao, DS

Extended states in interacting one-dimensional disordered polymeric chains Journal Article

Em: Synthetic metals, vol. 85, não 1, pp. 1125–1126, 1997.

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1996

66.
Theoretical approach to identify carcinogenic activity of polycyclic aromatic hydrocarbons

A Camilo Jr PMVB Barone, DS Galvao

Theoretical approach to identify carcinogenic activity of polycyclic aromatic hydrocarbons Journal Article

Em: Physical Review Letters, vol. 77, não 6, pp. 1186, 1996.

Resumo | Links | BibTeX | Tags: top20

65.

Bolivar-Marinez, LE; Dos Santos, MC; Galv ao, DS

Electronic structure of push-pull molecules based on thiophene oligomers Journal Article

Em: The Journal of Physical Chemistry, vol. 100, não 26, pp. 11029–11032, 1996.

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64.

Dantas, SO; dos Santos, MC; Galvao, DS

Theoretical characterization of an all-organic molecular transistor Journal Article

Em: Chemical physics letters, vol. 256, não 1, pp. 207–212, 1996.

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1995

63.

dos Santos, Maria C; Galvao, Douglas S; Teschke, O; Soares, DM

Spatially variable reaction in the formation of anodically grown porous silicon structure Proceedings Article

Em: SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, pp. 228–235, International Society for Optics and Photonics 1995.

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62.

dos Santos, Maria C; Bolivar-Marinez, LE; Galvao, Douglas S

Theoretical study of push-pull molecules based on thiophene oligomers Proceedings Article

Em: SPIE's 1995 International Symposium on Optical Science, Engineering, and Instrumentation, pp. 135–142, International Society for Optics and Photonics 1995.

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61.

Mota, Rog'erio Pinto; Galv ao, Douglas; Durrant, Steven F; De Moraes, M'ario A Bica; de Oliveira Dantas, Socrates; Cant ao, Mauricio

HMDSO plasma polymerization and thin film optical properties Journal Article

Em: Thin Solid Films, vol. 270, não 1, pp. 109–113, 1995.

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60.

Teschke, O; Dos Santos, MC; Kleinke, MU; Soares, DM; Galvao, DS

Spatially variable reaction in the formation of anodically grown porous silicon structures Journal Article

Em: Journal of applied physics, vol. 78, não 1, pp. 590–592, 1995.

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59.

Baughman, RH; Galvao, DS

Negative volumetric thermal expansion for proposed hinged phases Journal Article

Em: Chemical Physics Letters, vol. 240, não 1, pp. 180–184, 1995.

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58.

Dos Santos, MC; Bolivar-Martinez, LE; Galvao, DS

Theoretical Study of Push-Pull Molecules Based on Thiophene Oligomers [2528-30] Journal Article

Em: PROCEEDINGS-SPIE THE INTERNATIONAL SOCIETY FOR OPTICAL ENGINEERING, pp. 135–135, 1995.

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1994

57.

Soos, Zolt'an G; Galv ao, Douglas S; Etemad, Shahab

Fluorescence and excited-state structure of conjugated polymers Journal Article

Em: Advanced materials, vol. 6, não 4, pp. 280–287, 1994.

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56.

Lavarda, FC; Dos Santos, MC; Galv ao, DS; Laks, B

Near resonant scattering from nonsymmetric dimers: Applications to substituted polyanilines Journal Article

Em: Physical review letters, vol. 73, não 9, pp. 1267, 1994.

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55.

Baughman, RH; Galvao, DS; Cui, C

Novel structures and properties of conjugated carbon phases with three-dimensional connectivity Proceedings Article

Em: Science and Technology of Synthetic Metals, 1994. ICSM'94. International Conference on, pp. 446–446, IEEE 1994.

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54.

Soos, ZG; Galvao, DS

One-and two-photon excitations of polythiophene: role of nonconjugated heteroatoms Journal Article

Em: The Journal of Physical Chemistry, vol. 98, não 3, pp. 1029–1033, 1994.

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53.

Lavarda, FC; Dos Santos, MC; Galvao, DS; Laks, B

Insulator-to-metal transition in polythiophene Journal Article

Em: Physical Review B, vol. 49, não 2, pp. 979, 1994.

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52.

Soos, Zoltan G; Galvao, Douglas S; Etemad, Shahab

Polymer fluorescence: even-parity states, alternation, and heteroatoms Proceedings Article

Em: OE/LASE'94, pp. 115–126, International Society for Optics and Photonics 1994.

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1993

51.
Crystalline networks with unusual predicted mechanical and thermal properties

Baughman, RH; Galvao, DS

Crystalline networks with unusual predicted mechanical and thermal properties Journal Article

Em: Nature, vol. 365, não 6448, pp. 735–737, 1993.

Resumo | Links | BibTeX | Tags: top20

50.
Band to correlated crossover in alternating Hubbard and Pariser-Parr-Pople chains: Nature of the lowest singlet excitation of conjugated polymers

S Ramasesha ZG Soos, DS Galvao

Band to correlated crossover in alternating Hubbard and Pariser-Parr-Pople chains: Nature of the lowest singlet excitation of conjugated polymers Journal Article

Em: Physical Review Letters, vol. 71, não 10, pp. 1609, 1993.

Resumo | Links | BibTeX | Tags: Molecular Dynamics

49.

Soos, ZG; Ramasesha, S; Galvao, DS; Etemad, S

Excitation and relaxation energies of trans-stilbene: Confined singlet, triplet, and charged bipolarons Journal Article

Em: Physical Review B, vol. 47, não 4, pp. 1742, 1993.

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48.

Galvao, DS; Soos, ZG; Ramasesha, S; Etemad, S

A parametric method 3 (PM3) study of trans-stilbene Journal Article

Em: The Journal of chemical physics, vol. 98, não 4, pp. 3016–3021, 1993.

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47.

Soos, Zoltan G; Galvao, Douglas S; Ramasesha, S; Etemad, Shahab

Photophysics of light-emitting conjugated polymers Proceedings Article

Em: OE/LASE'93: Optics, Electro-Optics, & Laser Applications in Science& Engineering, pp. 274–284, International Society for Optics and Photonics 1993.

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46.

Baughman, Ray H; Galv ao, Douglas S; Cui, Changxing; Wang, Yang; Tom'anek, David

Fullereneynes: a new family of porous fullerenes Journal Article

Em: Chemical physics letters, vol. 204, não 1, pp. 8–14, 1993.

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45.

Soos, ZG; Ramasesha, S; Galvao, DS; Kepler, RG; Etemad, S

Electronic excitations and alternation of conjugated polymers Journal Article

Em: Synthetic metals, vol. 54, não 1, pp. 35–47, 1993.

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44.

Ramasesha, S; Galvao, DS; Soos, ZG

Exact eigenstates of the Pariser-Parr-Pople model for anthracene Journal Article

Em: The Journal of Physical Chemistry, vol. 97, não 12, pp. 2823–2829, 1993.

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43.

Baughman, RH; Galvao, DS

Tubulanes: carbon phases based on cross-linked fullerene tubules Journal Article

Em: Chemical physics letters, vol. 211, não 1, pp. 110–118, 1993.

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42.

Lavarda, FC; Dos Santos, MC; Galv ao, DS; Laks, B

Disordered distribution of defects in polythiophene Journal Article

Em: Synthetic metals, vol. 57, não 2, pp. 4499–4506, 1993.

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41.

Soos, ZG; Galvao, DS; Ramasesha, S; Etemad, S

Photophysics of light-emitting conjugated polymers (Invited Paper)[1852-33] Journal Article

Em: PROCEEDINGS-SPIE THE INTERNATIONAL SOCIETY FOR OPTICAL ENGINEERING, pp. 274–274, 1993.

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40.

Soos, ZG; Galvao, DS; Etemad, S; Keplero, RG

Conjugated polymer fluorescence: Interplay of correlations and alternation Journal Article

Em: MRS Proceedings, vol. 328, pp. 383, 1993.

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39.

Laks, B; Dos Santos, DA; Galv ao, DS

Clustering effects in polyaniline chains Journal Article

Em: Synthetic metals, vol. 57, não 2, pp. 4507–4512, 1993.

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1992

38.

Soos, ZG; Etemad, S; Galvao, DS; Ramasesha, S

Fluorescence and topological gap of conjugated phenylene polymers Journal Article

Em: Chemical physics letters, vol. 194, não 4, pp. 341–346, 1992.

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37.

Dos Santos, DA; Galvao, DS; Laks, B; Dos Santos, MC

Poly (alkylthiophenes): chain conformation and thermochromism Journal Article

Em: Synthetic metals, vol. 51, não 1, pp. 203–209, 1992.

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36.

Dantas, SO; Lavarda, FC; Galv ao, DS; Laks, B

An investigation of the electronic structure of the antitumor drug ellipticine and its derivatives: Part I. Geometrical AM1 study Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 253, pp. 319–332, 1992.

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35.

Dantas, SO; Galv ao, DS

An investigation of the electronic structure of the antitumour drug ellipticine and its derivatives: Part II. Spectroscopic INDO/CI study Journal Article

Em: Journal of Molecular Structure: THEOCHEM, vol. 257, não 3, pp. 437–449, 1992.

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34.

dos Santos, Maria Cristina; Dantas, S'ocrates O; Galv ao, Douglas S

Theoretical studies on Carter's soliton switch Journal Article

Em: Synthetic metals, vol. 51, não 1, pp. 179–186, 1992.

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33.

Lavarda, FC; Galvao, DS; Laks, B

Extended states in disordered doped polyacetylene chains Journal Article

Em: Synthetic metals, vol. 51, não 1, pp. 169–173, 1992.

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32.

Lavarda, Francisco C; Galv ao, Douglas S; Laks, Bernardo

Electronic structure of polyacetylene with bonded oxygen Journal Article

Em: Synthetic metals, vol. 51, não 1, pp. 175–178, 1992.

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31.

Lavarda, FC; Galvo, DS; Laks, B

Extended states in finite one-dimensional, disordered, highly doped, ItransR-polyacetylene chains Journal Article

Em: Physical Review B, vol. 45, não 6, pp. 3107, 1992.

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30.

Barone, PMVB; Smith, C Morais; Galvo, DS

Numerical study of transport in a dissipative medium Journal Article

Em: Physical Review A, vol. 45, não 6, pp. 3592, 1992.

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29.

Dantas, S'ecrates O; Galvao, Douglas S

Theoretical studies on Carter’s soliton switch Journal Article

Em: Polyconjugated Materials, pp. 179, 1992.

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28.

Dantas, SO; Lavarda, FC; Galvao, DS; Laks, B

AN INVESTIGATION OF THE ELECTRONIC-STRUCTURE OF THE ANTITUMOR DRUG ELLIPTICINE AND ITS DERIVATIVES. 1. GEOMETRICAL AM1 STUDY Journal Article

Em: Theochem-Journal of Molecular Structure, pp. 319–332, 1992.

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1991

27.

Dos Santos, DA; Galvao, DS; Laks, B; Dos Santos, MC

Conformational study on alkyl-substituted thiophene oligomers Journal Article

Em: Chemical physics letters, vol. 184, não 5, pp. 579–583, 1991.

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26.

Lavarda, FC; dos Santos, DA; Galv ao, DS; Laks, B

On the disordered distribution of defects in transpolyacetylene Journal Article

Em: Chemical physics, vol. 155, não 1, pp. 1–5, 1991.

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25.

Galvao, DS; Dos Santos, DA; Laks, B; Dos Santos, MC

Effects of geometrical disorder on the electronic structure of alkyl-substituted polythiophenes Journal Article

Em: Synthetic metals, vol. 43, não 1, pp. 3521–3526, 1991.

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24.

Schulz, PA; Galvo, DS; Caldas, MJ

Conductivity of polymer chains: A tunneling approach Journal Article

Em: Physical Review B, vol. 44, não 12, pp. 6073, 1991.

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23.

Galvao, DS; dos Santos, MC

Disordered bipolaron lattices Journal Article

Em: 1991.

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22.

Oliveira Dantas, S de; Galvao, DS

The electronic study of mislinked disordered poly-furan Journal Article

Em: 1991.

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21.

Lavarda, FC; Galvao, DS; Laks, B

Disordered distribution of defects and extended states in polyacetylene Journal Article

Em: 1991.

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1990

20.

Galvao, DS; Caldas, Mar'ilia Junqueira

Theoretical investigation of model polymers for eumelanins. I. Finite and infinite polymers Journal Article

Em: The Journal of Chemical Physics, vol. 92, não 4, pp. 2630–2636, 1990.

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19.

Galvao, DS; Caldas, MJ

Theoretical investigation of model polymers for eumelanins. II. Isolated defects Journal Article

Em: The Journal of Chemical Physics, vol. 93, não 4, pp. 2848–2853, 1990.

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18.

dos Santos, DA; Galv ao, DS; Laks, B

Protonic doping effects on the electronic behavior of poly (p-phenylene-co-2, 5-pyrazine) Journal Article

Em: Solid State Communications, vol. 74, não 4, pp. 215–217, 1990.

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17.

dos Santos, DA; Galv ao, DS; Laks, B; Dezotti, MWC; De Paoli, MA

Poly (< i> p-phenylene-co-2, 5-pyrazine): An AM1 investigation Journal Article

Em: Chemical physics, vol. 144, não 1, pp. 103–106, 1990.

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16.

GALVAO, DS; DOSSANTOS, DA; LAKS, B; DEMELO, CP; CALDAS,

ROLE OF DISORDER IN THE CONDUCTION MECHANISM OF POLYANILINES - REPLY Journal Article

Em: Physical Review Letters, vol. 65, não 4, pp. 527, 1990.

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15.

Galvo, DS; Dos Santos, DA; Laks, B; de Melo, CP; Caldas, MJ

Galv~ao et al. reply Journal Article

Em: Physical review letters, vol. 65, pp. 527, 1990.

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14.

Shulz, PAB; Galvao, DS; Caldas, MJ

On the conductivity of poly anilines: a tunneling approach Journal Article

Em: 1990.

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13.

Galvao, DS; Santos, DA; Laks, B; Rios, JM; Vicentin, FC; Pudensi, MA; Cantao, MP; Cisneros, JI

A preliminary study of optical characterization in PTCDA Journal Article

Em: 1990.

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12.

Lavarda, FC; dos Santos, DA; Galvao, DS; Laks, B

Study of electronic properties of the anti-cancer drug elipticin and its derivatives Journal Article

Em: 1990.

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11.

dos Santos, DA; Galvao, DS; Laks, B

Protonic doping effects on the electronic behavior of poly-(P-phenylene-CO-2, 5-pyrazine) PPPz Journal Article

Em: 1990.

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10.

Smith, CM; Barone, PMV; Galvao, DS

Particle propagation in a dissipative medium: poly anilines Journal Article

Em: 1990.

BibTeX | Tags:

9.

dos Santos, DA; Galvao, DS; Laks, B; dos Santos, MC

Effects of geometrical disorder on the electronic structure of alkyl-substituted poly thiophenes Journal Article

Em: 1990.

BibTeX | Tags:

8.

Lavarda, FC; dos Santos, DA; Galvao, DS; Laks, B

Modifications on the electronic structure of polyacetylene induced by molecular oxygen attachment Journal Article

Em: 1990.

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7.

Lavarda, FC; dos Santos, DA; Galvao, DS; Laks, B

Disorder effects on conformal defects distribution on polyacetylene Journal Article

Em: 1990.

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6.

dos Santos, DA; Galvao, DS; Laks, B; Caldas, MJ

Electronic structure of poly anilines: short range order effects Journal Article

Em: 1990.

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1989

5.

Galvao, DS; Dos Santos, DA; Laks, B; de Melo, CP; Caldas, MJ

Role of disorder in the conduction mechanism in polyanilines Journal Article

Em: Physical review letters, vol. 63, não 7, pp. 786, 1989.

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4.

Galv ao, Douglas S; Caldas, Mar'ilia Junqueira

Semicondutores amorfos da natureza: melaninas Journal Article

Em: 1989.

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3.

Galvao, Douglas S; Dos Santos, DA; Laks, Bernardo; De Melo, CP; Caldas, Marilia Junqueira

Role of disorder in the conduction mechanism of polyanilines Journal Article

Em: Physical review letters, vol. 63, não 7, pp. 786–789, 1989.

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1988

2.

Galvao, DS; Caldas, MJ

Polymerization of 5, 6-indolequinone: A view into the band structure of melanins Journal Article

Em: The Journal of chemical physics, vol. 88, não 6, pp. 4088–4091, 1988.

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1.

Galv ao, Douglas S; Caldas, Mar'ilia Junqueira

Estrutura eletr^onica de monometros da eumelanina. Journal Article

Em: 1988.

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