-
2
-
-
4243606192
-
Unified Approach for Molecular Dynamics and Density-Functional Theory
-
Car, R.; Parrinello, M. Unified Approach for Molecular Dynamics and Density-Functional Theory Phys. Rev. Lett. 1985, 55, 2471-2474
-
(1985)
Phys. Rev. Lett.
, vol.55
, pp. 2471-2474
-
-
Car, R.1
Parrinello, M.2
-
3
-
-
27744534165
-
Two-dimensional gas of massless Dirac fermions in graphene
-
DOI 10.1038/nature04233, PII N04233
-
Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Katsnelson, M. L.; Grigorieva, I. V.; Dubonos, S. V.; Firsov, A. A. Two-Dimensional Gas of Massless Dirac Fermions in Graphene Nature 2005, 438, 197-200 (Pubitemid 41599867)
-
(2005)
Nature
, vol.438
, Issue.7065
, pp. 197-200
-
-
Novoselov, K.S.1
Geim, A.K.2
Morozov, S.V.3
Jiang, D.4
Katsnelson, M.I.5
Grigorieva, I.V.6
Dubonos, S.V.7
Firsov, A.A.8
-
4
-
-
27744475163
-
Experimental observation of the quantum Hall effect and Berry's phase in graphene
-
DOI 10.1038/nature04235, PII N04235
-
Zhang, Y.; Tan, Y.-W.; Stormer, H. L.; Kim, P. Experimental Observation of the Quantum Hall Effect and Berry's Phase in Graphene Nature 2005, 438, 201-204 (Pubitemid 41599868)
-
(2005)
Nature
, vol.438
, Issue.7065
, pp. 201-204
-
-
Zhang, Y.1
Tan, Y.-W.2
Stormer, H.L.3
Kim, P.4
-
5
-
-
39249083437
-
Magnetic Ordering in Hexagonally Bonded Sheets with First-Row Elements
-
Okada, S.; Oshiyama, A. Magnetic Ordering in Hexagonally Bonded Sheets with First-Row Elements Phys. Rev. Lett. 2001, 87, 146803
-
(2001)
Phys. Rev. Lett.
, vol.87
, pp. 146803
-
-
Okada, S.1
Oshiyama, A.2
-
6
-
-
33751110207
-
Half-metallic graphene nanoribbons
-
DOI 10.1038/nature05180, PII NATURE05180
-
Son, Y.-W.; Cohen, M. L.; Louie, S. G. Half-Metallic Graphene Nanoribbons Nature 2007, 444, 347-349 (Pubitemid 44764106)
-
(2006)
Nature
, vol.444
, Issue.7117
, pp. 347-349
-
-
Son, Y.-W.1
Cohen, M.L.2
Louie, S.G.3
-
8
-
-
7444220645
-
Electric field in atomically thin carbon films
-
DOI 10.1126/science.1102896
-
Novoselov, K. S.; Geim, A. K.; Morozov, S. V.; Jiang, D.; Zhang, Y.; Dubonos, S. V.; Grigorieva, I. V.; Frirsov, A. A. Electric Field Effect in Atomically Thin Carbon Films Science 2004, 306, 666-669 (Pubitemid 39440910)
-
(2004)
Science
, vol.306
, Issue.5696
, pp. 666-669
-
-
Novoselov, K.S.1
Geim, A.K.2
Morozov, S.V.3
Jiang, D.4
Zhang, Y.5
Dubonos, S.V.6
Grigorieva, I.V.7
Firsov, A.A.8
-
9
-
-
34447552365
-
Preparation and oxygen reduction activity of BN-doped carbons
-
DOI 10.1016/j.carbon.2007.04.031, PII S0008622307001972
-
Ozaki, J.; Kimura, N.; Anahara, T.; Oya, A. Preparation and Oxygen Reduction Activity of BN-Doped Carbons Carbon 2007, 45, 1847-1853 (Pubitemid 47069239)
-
(2007)
Carbon
, vol.45
, Issue.9
, pp. 1847-1853
-
-
Ozaki, J.-i.1
Kimura, N.2
Anahara, T.3
Oya, A.4
-
11
-
-
72049105550
-
Graphene Shape Control by Multistage Cutting and Transfer
-
Ci, L.; Song, L.; Jariwala, D.; Elías, A. L.; Gao, W.; Terrones, M.; Ajayan, P. M. Graphene Shape Control by Multistage Cutting and Transfer Adv. Mater. 2009, 21, 4487-4491
-
(2009)
Adv. Mater.
, vol.21
, pp. 4487-4491
-
-
Ci, L.1
Song, L.2
Jariwala, D.3
Elías, A.L.4
Gao, W.5
Terrones, M.6
Ajayan, P.M.7
-
12
-
-
84858981554
-
-
The Institute of Electrical and Electronics Engineers, Inc. (IEEE): New York
-
Rao, F.; Li, W.; Dong, L. Nanotechnology (IEEE-NANO), 11th IEEE Conference; The Institute of Electrical and Electronics Engineers, Inc. (IEEE): New York, 2011; p 1201.
-
(2011)
Nanotechnology (IEEE-NANO), 11th IEEE Conference
, pp. 1201
-
-
Rao, F.1
Li, W.2
Dong, L.3
-
13
-
-
77749323301
-
Graphene Nanomesh
-
Bai, J.; Zhong, X.; Jiang, S.; Huang, Y.; Duan, X. Graphene Nanomesh Nat. Nanotechnol. 2010, 5, 190-194
-
(2010)
Nat. Nanotechnol.
, vol.5
, pp. 190-194
-
-
Bai, J.1
Zhong, X.2
Jiang, S.3
Huang, Y.4
Duan, X.5
-
14
-
-
84878042094
-
-
Copyright IBM Corp. and MPI für Festkörperforschung: Stuttgart, 1997-2001.
-
CPMD; Copyright IBM Corp., 1990-2013, and MPI für Festkörperforschung: Stuttgart, 1997-2001.
-
(1990)
CPMD
-
-
-
15
-
-
0001702831
-
Free energy from constrained molecular dynamics
-
DOI 10.1063/1.477419, PII S0021960698510422
-
Sprik, M.; Ciccotti, G. Free Energy from Constrained Molecular Dynamics J. Chem. Phys. 1998, 109, 7737-7744 (Pubitemid 128678344)
-
(1998)
Journal of Chemical Physics
, vol.109
, Issue.18
, pp. 7737-7744
-
-
Sprik, M.1
Ciccotti, G.2
-
17
-
-
0041810451
-
Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics
-
Iannuzzi, M.; Laio, A.; Parrinello, M. Efficient Exploration of Reactive Potential Energy Surfaces Using Car-Parrinello Molecular Dynamics Phys. Rev. Lett. 2003, 90, 238302
-
(2003)
Phys. Rev. Lett.
, vol.90
, pp. 238302
-
-
Iannuzzi, M.1
Laio, A.2
Parrinello, M.3
-
18
-
-
34547794301
-
Possible mechanism of proton transfer through peptide groups in the H-pathway of the bovine cytochrome c oxidase
-
DOI 10.1021/ja070464y
-
Kamiya, K.; Boero, M.; Tateno, M.; Shiraishi, K.; Oshiyama, A. Possible Mechanism of Proton Transfer through Peptide Groups in the H-Pathway of the Bovine Cytochrome c Oxidase J. Am. Chem. Soc. 2007, 129, 9663-9673 (Pubitemid 47237480)
-
(2007)
Journal of the American Chemical Society
, vol.129
, Issue.31
, pp. 9663-9673
-
-
Kamiya, K.1
Boero, M.2
Tateno, M.3
Shiraishi, K.4
Oshiyama, A.5
-
19
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 (Pubitemid 126631804)
-
(1996)
Physical Review Letters
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
20
-
-
10644250257
-
Inhomogeneous Electron Gas
-
Hohenberg, P.; Kohn, W. Inhomogeneous Electron Gas Phys. Rev. 1964, 136, B864-B871
-
(1964)
Phys. Rev.
, vol.136
-
-
Hohenberg, P.1
Kohn, W.2
-
21
-
-
0042113153
-
Self-Consistent Equations Including Exchange and Correlation Effects
-
Kohn, W.; Sham, L. J. Self-Consistent Equations Including Exchange and Correlation Effects Phys. Rev. 1965, 140, A1133-A1138
-
(1965)
Phys. Rev.
, vol.140
-
-
Kohn, W.1
Sham, L.J.2
-
22
-
-
4043164887
-
Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections
-
Grimme, S. Accurate Description of van der Waals Complexes by Density Functional Theory Including Empirical Corrections J. Comput. Chem. 2004, 25, 1463-1473
-
(2004)
J. Comput. Chem.
, vol.25
, pp. 1463-1473
-
-
Grimme, S.1
-
23
-
-
33645426115
-
Efficient Pseudopotentials for Plane-Wave Calculations
-
Troullier, N.; Martins, J. L. Efficient Pseudopotentials for Plane-Wave Calculations Phys. Rev. B 1991, 43, 1993-2006
-
(1991)
Phys. Rev. B
, vol.43
, pp. 1993-2006
-
-
Troullier, N.1
Martins, J.L.2
-
24
-
-
53849119203
-
Carbon Alloy Catalysts: Active Sites for Oxygen Reduction Reaction
-
Ikeda, T.; Boero, M.; Huang, S. F.; Terakura, K.; Oshima, M.; Ozaki, J. Carbon Alloy Catalysts: Active Sites for Oxygen Reduction Reaction J. Phys. Chem. C 2008, 112, 14706-14709
-
(2008)
J. Phys. Chem. C
, vol.112
, pp. 14706-14709
-
-
Ikeda, T.1
Boero, M.2
Huang, S.F.3
Terakura, K.4
Oshima, M.5
Ozaki, J.6
-
25
-
-
84943502952
-
Molecular Dynamics Method for Simulations in the Canonical Ensemble
-
Nosé, S. A Molecular Dynamics Method for Simulations in the Canonical Ensemble Mol. Phys. 1984, 52, 255-268
-
(1984)
Mol. Phys.
, vol.52
, pp. 255-268
-
-
Nosé, S.A.1
-
26
-
-
34547809547
-
Unified Formulation of the Constant Temperature Molecular Dynamics Methods
-
Nosé, S. A Unified Formulation of the Constant Temperature Molecular Dynamics Methods J. Chem. Phys. 1984, 81, 511-519
-
(1984)
J. Chem. Phys.
, vol.81
, pp. 511-519
-
-
Nosé, S.A.1
-
27
-
-
0001538909
-
Canonical Dynamics: Equilibrium Phase-Space Distributions
-
Hoover, W. G. Canonical Dynamics: Equilibrium Phase-Space Distributions Phys. Rev. A 1985, 31, 1695-1697
-
(1985)
Phys. Rev. A
, vol.31
, pp. 1695-1697
-
-
Hoover, W.G.1
-
28
-
-
21844496512
-
Optical Emission Spectra from Microwave Oxygen Plasma Produced by Surfatron Discharge
-
Musil, J.; Matouš, J.; Rajský, A. Optical Emission Spectra from Microwave Oxygen Plasma Produced by Surfatron Discharge Czech. J. Phys. 1993, 43, 533-540
-
(1993)
Czech. J. Phys.
, vol.43
, pp. 533-540
-
-
Musil, J.1
Matouš, J.2
Rajský, A.3
-
29
-
-
77958483742
-
Bandgap Opening in Oxygen Plasma-Treated Graphene
-
Nourbakhsh, A.; Cantoro, M.; Vosch, T.; Pourtois, G.; Clemente, F.; van der Veen, M. H.; Hofkens, J.; Heyns, M. M.; De Gendt, S.; Sels, B. F. Bandgap Opening in Oxygen Plasma-Treated Graphene Nanotechnology 2010, 21, 435203
-
(2010)
Nanotechnology
, vol.21
, pp. 435203
-
-
Nourbakhsh, A.1
Cantoro, M.2
Vosch, T.3
Pourtois, G.4
Clemente, F.5
Van Der Veen, M.H.6
Hofkens, J.7
Heyns, M.M.8
De Gendt, S.9
Sels, B.F.10
-
30
-
-
79952842951
-
Surface Precursors and Reaction Mechanisms for the Thermal Reduction of Graphene Basal Surfaces Oxidized by Atomic Oxygen
-
Sun, T.; Fabris, S.; Baroni, S. Surface Precursors and Reaction Mechanisms for the Thermal Reduction of Graphene Basal Surfaces Oxidized by Atomic Oxygen J. Phys. Chem. C 2011, 115, 4730-4737
-
(2011)
J. Phys. Chem. C
, vol.115
, pp. 4730-4737
-
-
Sun, T.1
Fabris, S.2
Baroni, S.3
-
31
-
-
84861066707
-
Atomic Oxygen on Graphite: Chemical Characterization and Thermal Reduction
-
Larciprete, R.; Lacovig, P.; Gardonio, S.; Baraldi, A.; Lizzit, S. Atomic Oxygen on Graphite: Chemical Characterization and Thermal Reduction J. Phys. Chem. C 2012, 116, 9900-9908
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 9900-9908
-
-
Larciprete, R.1
Lacovig, P.2
Gardonio, S.3
Baraldi, A.4
Lizzit, S.5
-
32
-
-
77955729382
-
Morphology of Vacancy Aggregates in Carbon Nanotubes: Thinning Control Due to Interwall Interaction
-
Nishikawa, M.; Iwata, J.-I.; Oshiyama, A. Morphology of Vacancy Aggregates in Carbon Nanotubes: Thinning Control Due to Interwall Interaction Phys. Rev. B 2010, 81, 205442
-
(2010)
Phys. Rev. B
, vol.81
, pp. 205442
-
-
Nishikawa, M.1
Iwata, J.-I.2
Oshiyama, A.3
-
33
-
-
0001135662
-
Coordination numbers as reaction coordinates in constrained molecular dynamics
-
Sprik, M. Coordination Numbers as Reaction Coordinates in Constrained Molecular Dynamics Faraday Discuss. 1998, 110, 437-445 (Pubitemid 128532336)
-
(1998)
Faraday Discussions
, vol.110
, pp. 437-445
-
-
Sprik, M.1
-
34
-
-
41749089788
-
Atomic and Electronic Structure of Divacancies in Carbon Nanotubes
-
Berber, S.; Oshiyama, A. Atomic and Electronic Structure of Divacancies in Carbon Nanotubes Phys. Rev. B 2008, 77, 165405
-
(2008)
Phys. Rev. B
, vol.77
, pp. 165405
-
-
Berber, S.1
Oshiyama, A.2
-
35
-
-
65549166008
-
Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene
-
Carlsson, J. M.; Hanke, F.; Linic, S.; Scheffler, M. Two-Step Mechanism for Low-Temperature Oxidation of Vacancies in Graphene Phys. Rev. Lett. 2009, 102, 166104
-
(2009)
Phys. Rev. Lett.
, vol.102
, pp. 166104
-
-
Carlsson, J.M.1
Hanke, F.2
Linic, S.3
Scheffler, M.4
-
37
-
-
0001683588
-
The Chemical Sputtering of Graphite in an Oxygen Plasma
-
Holland, L.; Ojha, S. M. The Chemical Sputtering of Graphite in an Oxygen Plasma Vacuum 1976, 26, 53-60
-
(1976)
Vacuum
, vol.26
, pp. 53-60
-
-
Holland, L.1
Ojha, S.M.2
|