-
1
-
-
34548388792
-
Detection of individual gas molecules adsorbed on graphene
-
Schedin, F.; Geim, A. K.; Morozov, S. V.; Hill, E. W.; Blake, P.; Katsnelson, M. I.; Novoselov, K. S. Detection of individual gas molecules adsorbed on graphene Nat. Mater. 2007, 6, 652-655
-
(2007)
Nat. Mater.
, vol.6
, pp. 652-655
-
-
Schedin, F.1
Geim, A.K.2
Morozov, S.V.3
Hill, E.W.4
Blake, P.5
Katsnelson, M.I.6
Novoselov, K.S.7
-
2
-
-
0035890440
-
Issues and challenges facing rechargeable lithium batteries
-
Tarascon, J.-M.; Armand, M. Issues and challenges facing rechargeable lithium batteries Nature (London, U.K.) 2001, 414, 359-367
-
(2001)
Nature (London, U.K.)
, vol.414
, pp. 359-367
-
-
Tarascon, J.-M.1
Armand, M.2
-
3
-
-
11644298091
-
Mechanisms for Lithium Insertion in Carbonaceous Materials
-
Dahn, J. R.; Zheng, T.; Liu, Y.; Xue, J. S. Mechanisms for Lithium Insertion in Carbonaceous Materials Science 1995, 270, 590-593
-
(1995)
Science
, vol.270
, pp. 590-593
-
-
Dahn, J.R.1
Zheng, T.2
Liu, Y.3
Xue, J.S.4
-
4
-
-
77950049754
-
Large reversible capacity of high quality graphene sheets as an anode material for lithium-ion batteries
-
Lian, P.; Zhu, X.; Liang, S.; Li, Z.; Yang, W.; Wang, H. Large reversible capacity of high quality graphene sheets as an anode material for lithium-ion batteries Electrochim. Acta 2010, 55, 3909-3914
-
(2010)
Electrochim. Acta
, vol.55
, pp. 3909-3914
-
-
Lian, P.1
Zhu, X.2
Liang, S.3
Li, Z.4
Yang, W.5
Wang, H.6
-
5
-
-
77956423599
-
+ with Single-Layer and Few-Layer Graphene
-
+ with Single-Layer and Few-Layer Graphene Nano Lett. 2010, 10, 3386-3388
-
(2010)
Nano Lett.
, vol.10
, pp. 3386-3388
-
-
Pollak, E.1
Geng, B.2
Jeon, K.-J.3
Lucas, I.T.4
Richardson, T.J.5
Wang, F.6
Kostecki, R.7
-
6
-
-
67349188863
-
Graphene nanosheets for enhanced lithium storage in lithium ion batteries
-
Wang, G.; Shen, X.; Yao, J.; Park, J. Graphene nanosheets for enhanced lithium storage in lithium ion batteries Carbon 2009, 47, 2049-2053
-
(2009)
Carbon
, vol.47
, pp. 2049-2053
-
-
Wang, G.1
Shen, X.2
Yao, J.3
Park, J.4
-
7
-
-
67651149845
-
Li Storage Properties of Disordered Graphene Nanosheets
-
Pan, D.; Wang, S.; Zhao, B.; Wu, M.; Zhang, H.; Wang, Y.; Jiao, Z. Li Storage Properties of Disordered Graphene Nanosheets Chem. Mater. 2009, 21, 3136-3142
-
(2009)
Chem. Mater.
, vol.21
, pp. 3136-3142
-
-
Pan, D.1
Wang, S.2
Zhao, B.3
Wu, M.4
Zhang, H.5
Wang, Y.6
Jiao, Z.7
-
8
-
-
77956430487
-
Enhanced Electrochemical Lithium Storage by Graphene Nanoribbons
-
Bhardwaj, T.; Antic, A.; Pavan, B.; Barone, V.; Fahlman, B. D. Enhanced Electrochemical Lithium Storage by Graphene Nanoribbons J. Am. Chem. Soc. 2010, 132, 12556-12558
-
(2010)
J. Am. Chem. Soc.
, vol.132
, pp. 12556-12558
-
-
Bhardwaj, T.1
Antic, A.2
Pavan, B.3
Barone, V.4
Fahlman, B.D.5
-
9
-
-
84861417659
-
Diffusion Mechanism of Lithium Ion through Basal Plane of Layered Graphene
-
Yao, F.; Güneş, F.; Ta, H. Q.; Lee, S. M.; Chae, S. J.; Sheem, K. Y.; Cojocaru, C. S.; Xie, S. S.; Lee, Y. H. Diffusion Mechanism of Lithium Ion through Basal Plane of Layered Graphene J. Am. Chem. Soc. 2012, 134, 8646-8654
-
(2012)
J. Am. Chem. Soc.
, vol.134
, pp. 8646-8654
-
-
Yao, F.1
Güneş, F.2
Ta, H.Q.3
Lee, S.M.4
Chae, S.J.5
Sheem, K.Y.6
Cojocaru, C.S.7
Xie, S.S.8
Lee, Y.H.9
-
10
-
-
77249162817
-
6 on the Lithium Diffusion Mechanism and Diffusivity by First Principles Calculations
-
6 on the Lithium Diffusion Mechanism and Diffusivity by First Principles Calculations J. Phys. Chem. C 2010, 114, 2375-2379
-
(2010)
J. Phys. Chem. C
, vol.114
, pp. 2375-2379
-
-
Toyoura, K.1
Koyama, Y.2
Kuwabara, A.3
Tanaka, I.4
-
12
-
-
45749127809
-
First-principles study of metal adatom adsorption on graphene
-
Chan, K. T.; Neaton, J. B.; Cohen, M. L. First-principles study of metal adatom adsorption on graphene Phys. Rev. B: Condens. Matter Mater. Phys. 2008, 77, 235430
-
(2008)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.77
, pp. 235430
-
-
Chan, K.T.1
Neaton, J.B.2
Cohen, M.L.3
-
13
-
-
84861446727
-
Adsorption and Diffusion of Li on Pristine and Defective Graphene
-
Fan, X.; Zheng, W.; Kuo, J.-L. Adsorption and Diffusion of Li on Pristine and Defective Graphene ACS Appl. Mater. Interfaces 2012, 4, 2432-2438
-
(2012)
ACS Appl. Mater. Interfaces
, vol.4
, pp. 2432-2438
-
-
Fan, X.1
Zheng, W.2
Kuo, J.-L.3
-
14
-
-
84891378666
-
Energetics and Kinetics of Li Intercalation in Irradiated Graphene Scaffolds
-
Song, J.; Ouyang, B.; Medhekar, N. V. Energetics and Kinetics of Li Intercalation in Irradiated Graphene Scaffolds ACS Appl. Mater. Interfaces 2013, 5, 12968-12974
-
(2013)
ACS Appl. Mater. Interfaces
, vol.5
, pp. 12968-12974
-
-
Song, J.1
Ouyang, B.2
Medhekar, N.V.3
-
15
-
-
84866316687
-
Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles
-
Lee, E.; Persson, K. A. Li Absorption and Intercalation in Single Layer Graphene and Few Layer Graphene by First Principles Nano Lett. 2012, 12, 4624-4628
-
(2012)
Nano Lett.
, vol.12
, pp. 4624-4628
-
-
Lee, E.1
Persson, K.A.2
-
16
-
-
84898070462
-
First-Principles Studies of Li Nucleation on Graphene
-
Liu, M.; Kutana, A.; Liu, Y.; Yakobson, B. I. First-Principles Studies of Li Nucleation on Graphene J. Phys. Chem. Lett. 2014, 5, 1225-1229
-
(2014)
J. Phys. Chem. Lett.
, vol.5
, pp. 1225-1229
-
-
Liu, M.1
Kutana, A.2
Liu, Y.3
Yakobson, B.I.4
-
17
-
-
84883297649
-
Adsorption of Single Li and the Formation of Small Li Clusters on Graphene for the Anode of Lithium-Ion Batteries
-
Fan, X.; Zheng, W. T.; Kuo, J.-L.; Singh, D. J. Adsorption of Single Li and the Formation of Small Li Clusters on Graphene for the Anode of Lithium-Ion Batteries ACS Appl. Mater. Interfaces 2013, 5, 7793-7797
-
(2013)
ACS Appl. Mater. Interfaces
, vol.5
, pp. 7793-7797
-
-
Fan, X.1
Zheng, W.T.2
Kuo, J.-L.3
Singh, D.J.4
-
18
-
-
77955575645
-
Edge Effects on the Characteristics of Li Diffusion in Graphene
-
Uthaisar, C.; Barone, V. Edge Effects on the Characteristics of Li Diffusion in Graphene Nano Lett. 2010, 10, 2838-2842
-
(2010)
Nano Lett.
, vol.10
, pp. 2838-2842
-
-
Uthaisar, C.1
Barone, V.2
-
19
-
-
84867563254
-
First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects
-
Zhou, L.-J.; Hou, Z. F.; Wu, L.-M. First-Principles Study of Lithium Adsorption and Diffusion on Graphene with Point Defects J. Phys. Chem. C 2012, 116, 21780-21787
-
(2012)
J. Phys. Chem. C
, vol.116
, pp. 21780-21787
-
-
Zhou, L.-J.1
Hou, Z.F.2
Wu, L.-M.3
-
20
-
-
78649614247
-
Synthesis of Nitrogen-Doped Graphene Films for Lithium Battery Application
-
Reddy, A. L. M.; Srivastava, A.; Gowda, S. R.; Gullapalli, H.; Dubey, M.; Ajayan, P. M. Synthesis of Nitrogen-Doped Graphene Films for Lithium Battery Application ACS Nano 2010, 4, 6337-6342
-
(2010)
ACS Nano
, vol.4
, pp. 6337-6342
-
-
Reddy, A.L.M.1
Srivastava, A.2
Gowda, S.R.3
Gullapalli, H.4
Dubey, M.5
Ajayan, P.M.6
-
21
-
-
79961077734
-
Doped Graphene Sheets as Anode Materials with Superhigh Rate and Large Capacity for Lithium Ion Batteries
-
Wu, Z.-S.; Ren, W.; Xu, L.; Li, F.; Cheng, H.-M. Doped Graphene Sheets as Anode Materials with Superhigh Rate and Large Capacity for Lithium Ion Batteries ACS Nano 2011, 5, 5463-5471
-
(2011)
ACS Nano
, vol.5
, pp. 5463-5471
-
-
Wu, Z.-S.1
Ren, W.2
Xu, L.3
Li, F.4
Cheng, H.-M.5
-
22
-
-
84884328302
-
Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries?
-
Yu, Y.-X. Can all nitrogen-doped defects improve the performance of graphene anode materials for lithium-ion batteries? Phys. Chem. Chem. Phys. 2013, 15, 16819-16827
-
(2013)
Phys. Chem. Chem. Phys.
, vol.15
, pp. 16819-16827
-
-
Yu, Y.-X.1
-
23
-
-
84899111709
-
Defect-induced plating of lithium metal within porous graphene networks
-
Mukherjee, R.; Thomas, A. V.; Datta, D.; Singh, E.; Li, J.; Eksik, O.; Shenoy, V. B.; Koratkar, N. Defect-induced plating of lithium metal within porous graphene networks. Nat. Commun. 2014, 5.
-
(2014)
Nat. Commun.
, vol.5
-
-
Mukherjee, R.1
Thomas, A.V.2
Datta, D.3
Singh, E.4
Li, J.5
Eksik, O.6
Shenoy, V.B.7
Koratkar, N.8
-
24
-
-
84904422569
-
Boron doped defective graphene as a potential anode material for Li-ion batteries
-
Hardikar, R. P.; Das, D.; Han, S. S.; Lee, K.-R.; Singh, A. K. Boron doped defective graphene as a potential anode material for Li-ion batteries Phys. Chem. Chem. Phys. 2014, 16, 16502-16508
-
(2014)
Phys. Chem. Chem. Phys.
, vol.16
, pp. 16502-16508
-
-
Hardikar, R.P.1
Das, D.2
Han, S.S.3
Lee, K.-R.4
Singh, A.K.5
-
26
-
-
70349438713
-
Defects of graphene on Ir(111): Rotational domains and ridges
-
Loginova, E.; Nie, S.; Thürmer, K.; Bartelt, N. C.; McCarty, K. F. Defects of graphene on Ir(111): Rotational domains and ridges Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 80, 085430
-
(2009)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.80
, pp. 085430
-
-
Loginova, E.1
Nie, S.2
Thürmer, K.3
Bartelt, N.C.4
McCarty, K.F.5
-
27
-
-
77952259696
-
An extended defect in graphene as a metallic wire
-
Lahiri, J.; Lin, Y.; Bozkurt, P.; Oleynik, I. I.; Batzill, M. An extended defect in graphene as a metallic wire Nat. Nanotechnol. 2010, 5, 326-329
-
(2010)
Nat. Nanotechnol.
, vol.5
, pp. 326-329
-
-
Lahiri, J.1
Lin, Y.2
Bozkurt, P.3
Oleynik, I.I.4
Batzill, M.5
-
28
-
-
84857022965
-
Mapping the electronic properties of individual graphene grain boundaries
-
Tapasztó, L.; Nemes-Incze, P.; Dobrik, G.; Jae Yoo, K.; Hwang, C.; Biró, L. Mapping the electronic properties of individual graphene grain boundaries Appl. Phys. Lett. 2012, 100, 053114
-
(2012)
Appl. Phys. Lett.
, vol.100
, pp. 053114
-
-
Tapasztó, L.1
Nemes-Incze, P.2
Dobrik, G.3
Jae Yoo, K.4
Hwang, C.5
Biró, L.6
-
29
-
-
67649405048
-
Structural and electronic properties of grain boundaries in graphite: Planes of periodically distributed point defects
-
J. Červenka, J.; Flipse, C. F. J. Structural and electronic properties of grain boundaries in graphite: Planes of periodically distributed point defects Phys. Rev. B: Condens. Matter Mater. Phys. 2009, 79, 195429
-
(2009)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.79
, pp. 195429
-
-
Červenka J, J.1
Flipse, C.F.J.2
-
30
-
-
79960524650
-
Revealing the grain structure of graphene grown by chemical vapor deposition
-
Nemes-Incze, P.; Yoo, K. J.; Tapasztó, L.; Dobrik, G.; Lábár, J.; Horváth, Z. E.; Hwang, C.; Bir, L. P. Revealing the grain structure of graphene grown by chemical vapor deposition Appl. Phys. Lett. 2011, 99, 023104
-
(2011)
Appl. Phys. Lett.
, vol.99
, pp. 023104
-
-
Nemes-Incze, P.1
Yoo, K.J.2
Tapasztó, L.3
Dobrik, G.4
Lábár, J.5
Horváth, Z.E.6
Hwang, C.7
Bir, L.P.8
-
31
-
-
78751642669
-
Grains and grain boundaries in single-layer graphene atomic patchwork quilts
-
Huang, P. Y.; Ruiz-Vargas, C. S.; van der Zande, A. M.; Whitney, W. S.; Levendorf, M. P.; Kevek, J. W.; Garg, S.; Alden, J. S.; Hustedt, C. J.; Zhu, Y. Grains and grain boundaries in single-layer graphene atomic patchwork quilts Nature (London, U.K.) 2011, 469, 389-392
-
(2011)
Nature (London, U.K.)
, vol.469
, pp. 389-392
-
-
Huang, P.Y.1
Ruiz-Vargas, C.S.2
Van Der Zande, A.M.3
Whitney, W.S.4
Levendorf, M.P.5
Kevek, J.W.6
Garg, S.7
Alden, J.S.8
Hustedt, C.J.9
Zhu, Y.10
-
32
-
-
79952936581
-
Grain Boundary Mapping in Polycrystalline Graphene
-
Kim, K.; Lee, Z.; Regan, W.; Kisielowski, C.; Crommie, M. F.; Zettl, A. Grain Boundary Mapping in Polycrystalline Graphene ACS Nano 2011, 5, 2142-2146
-
(2011)
ACS Nano
, vol.5
, pp. 2142-2146
-
-
Kim, K.1
Lee, Z.2
Regan, W.3
Kisielowski, C.4
Crommie, M.F.5
Zettl, A.6
-
33
-
-
84906753027
-
Periodic Grain Boundaries Formed by Thermal Reconstruction of Polycrystalline Graphene Film
-
Yang, B.; Xu, H.; Lu, J.; Loh, K. P. Periodic Grain Boundaries Formed by Thermal Reconstruction of Polycrystalline Graphene Film J. Am. Chem. Soc. 2014, 136, 12041-12046
-
(2014)
J. Am. Chem. Soc.
, vol.136
, pp. 12041-12046
-
-
Yang, B.1
Xu, H.2
Lu, J.3
Loh, K.P.4
-
34
-
-
78649749934
-
Electronic states of graphene grain boundaries
-
Mesaros, A.; Papanikolaou, S.; Flipse, C. F. J.; Sadri, D.; Zaanen, J. Electronic states of graphene grain boundaries Phys. Rev. B: Condens. Matter Mater. Phys. 2010, 82, 205119
-
(2010)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.82
, pp. 205119
-
-
Mesaros, A.1
Papanikolaou, S.2
Flipse, C.F.J.3
Sadri, D.4
Zaanen, J.5
-
35
-
-
80052800597
-
Thermal Transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations
-
Bagri, A.; Kim, S.-P.; Ruoff, R. S.; Shenoy, V. B. Thermal Transport across Twin Grain Boundaries in Polycrystalline Graphene from Nonequilibrium Molecular Dynamics Simulations Nano Lett. 2011, 11, 3917-3921
-
(2011)
Nano Lett.
, vol.11
, pp. 3917-3921
-
-
Bagri, A.1
Kim, S.-P.2
Ruoff, R.S.3
Shenoy, V.B.4
-
36
-
-
84889588798
-
Electronic and magnetic properties of nitrogen-doped graphene nanoribbons with grain boundary
-
Yu, S. S.; Zhang, X. M.; Qiao, L.; Ao, Z. M.; Geng, Q. F.; Li, S.; Zheng, W. T. Electronic and magnetic properties of nitrogen-doped graphene nanoribbons with grain boundary RSC Adv. 2014, 4, 1503-1511
-
(2014)
RSC Adv.
, vol.4
, pp. 1503-1511
-
-
Yu, S.S.1
Zhang, X.M.2
Qiao, L.3
Ao, Z.M.4
Geng, Q.F.5
Li, S.6
Zheng, W.T.7
-
37
-
-
84874822210
-
Electronic and Magnetic Engineering in Zigzag Graphene Nanoribbons Having a Topological Line Defect at Different Positions with or without Strain
-
Dai, Q. Q.; Zhu, Y. F.; Jiang, Q. Electronic and Magnetic Engineering in Zigzag Graphene Nanoribbons Having a Topological Line Defect at Different Positions with or without Strain J. Phys. Chem. C 2013, 117, 4791-4799
-
(2013)
J. Phys. Chem. C
, vol.117
, pp. 4791-4799
-
-
Dai, Q.Q.1
Zhu, Y.F.2
Jiang, Q.3
-
38
-
-
84891561108
-
Mechanical strength characteristics of asymmetric tilt grain boundaries in graphene
-
Han, J.; Ryu, S.; Sohn, D.; Im, S. Mechanical strength characteristics of asymmetric tilt grain boundaries in graphene Carbon 2014, 68, 250-257
-
(2014)
Carbon
, vol.68
, pp. 250-257
-
-
Han, J.1
Ryu, S.2
Sohn, D.3
Im, S.4
-
39
-
-
84866315472
-
Flaw Insensitive Fracture in Nanocrystalline Graphene
-
Zhang, T.; Li, X.; Kadkhodaei, S.; Gao, H. Flaw Insensitive Fracture in Nanocrystalline Graphene Nano Lett. 2012, 12, 4605-4610
-
(2012)
Nano Lett.
, vol.12
, pp. 4605-4610
-
-
Zhang, T.1
Li, X.2
Kadkhodaei, S.3
Gao, H.4
-
40
-
-
84877825672
-
Electron Transport at the Nanometer-Scale Spatially Revealed by Four-Probe Scanning Tunneling Microscopy
-
Li, A.-P.; Clark, K. W.; Zhang, X.-G.; Baddorf, A. P. Electron Transport at the Nanometer-Scale Spatially Revealed by Four-Probe Scanning Tunneling Microscopy Adv. Funct. Mater. 2013, 23, 2509-2524
-
(2013)
Adv. Funct. Mater.
, vol.23
, pp. 2509-2524
-
-
Li, A.-P.1
Clark, K.W.2
Zhang, X.-G.3
Baddorf, A.P.4
-
41
-
-
2442537377
-
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set
-
Kresse, G.; Furthmüller, J. Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys. Rev. B: Condens. Matter Mater. Phys. 1996, 54, 11169-11186
-
(1996)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.54
, pp. 11169-11186
-
-
Kresse, G.1
Furthmüller, J.2
-
42
-
-
0011236321
-
From ultrasoft pseudopotentials to the projector augmented-wave method
-
Kresse, G.; Joubert, D. From ultrasoft pseudopotentials to the projector augmented-wave method Phys. Rev. B: Condens. Matter Mater. Phys. 1999, 59, 1758-1775
-
(1999)
Phys. Rev. B: Condens. Matter Mater. Phys.
, vol.59
, pp. 1758-1775
-
-
Kresse, G.1
Joubert, D.2
-
43
-
-
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
-
(1996)
Phys. Rev. Lett.
, vol.77
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
44
-
-
77957118054
-
Electronic transport in polycrystalline graphene
-
Yazyev, O.; Louie, S. Electronic transport in polycrystalline graphene Nat. Mater. 2010, 9, 806-809
-
(2010)
Nat. Mater.
, vol.9
, pp. 806-809
-
-
Yazyev, O.1
Louie, S.2
-
45
-
-
77953303873
-
Cones, Pringles, and Grain Boundary Landscapes in Graphene Topology
-
Liu, Y.; Yakobson, B. I. Cones, Pringles, and Grain Boundary Landscapes in Graphene Topology Nano Lett. 2010, 10, 2178-2183
-
(2010)
Nano Lett.
, vol.10
, pp. 2178-2183
-
-
Liu, Y.1
Yakobson, B.I.2
-
47
-
-
84859111662
-
Intrinsic Strength and Failure Behaviors of Graphene Grain Boundaries
-
Zhang, J.; Zhao, J.; Lu, J. Intrinsic Strength and Failure Behaviors of Graphene Grain Boundaries ACS Nano 2012, 6, 2704-2711
-
(2012)
ACS Nano
, vol.6
, pp. 2704-2711
-
-
Zhang, J.1
Zhao, J.2
Lu, J.3
-
48
-
-
79951863677
-
Tunable Magnetism in Strained Graphene with Topological Line Defect
-
Kou, L.; Tang, C.; Guo, W.; Chen, C. Tunable Magnetism in Strained Graphene with Topological Line Defect ACS Nano 2011, 5, 1012-1017
-
(2011)
ACS Nano
, vol.5
, pp. 1012-1017
-
-
Kou, L.1
Tang, C.2
Guo, W.3
Chen, C.4
-
49
-
-
0034513054
-
A climbing image nudged elastic band method for finding saddle points and minimum energy paths
-
Henkelman, G.; Uberuaga, B. P.; Jónsson, H. A climbing image nudged elastic band method for finding saddle points and minimum energy paths J. Chem. Phys. 2000, 113, 9901-9904
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 9901-9904
-
-
Henkelman, G.1
Uberuaga, B.P.2
Jónsson, H.3
-
50
-
-
1242329035
-
Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points
-
Henkelman, G.; Jónsson, H. Improved tangent estimate in the nudged elastic band method for finding minimum energy paths and saddle points J. Chem. Phys. 2000, 113, 9978-9985
-
(2000)
J. Chem. Phys.
, vol.113
, pp. 9978-9985
-
-
Henkelman, G.1
Jónsson, H.2
-
51
-
-
33645350213
-
Crystal orbital Hamilton populations (COHP): Energy-resolved visualization of chemical bonding in solids based on density-functional calculations
-
Dronskowski, R.; Blöchl, P. E. Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations J. Phys. Chem. 1993, 97, 8617-8624
-
(1993)
J. Phys. Chem.
, vol.97
, pp. 8617-8624
-
-
Dronskowski, R.1
Blöchl, P.E.2
-
52
-
-
0003778703
-
-
version 4.7. Max-Planck-Inst. Für Festkörperforschung: Stuttgart, Germany
-
Tank, G.; Jepsen, O.; Burkhardt, A.; Andersen, O. K. The TB-LMTO-ASA Program, version 4.7.; Max-Planck-Inst. Für Festkörperforschung: Stuttgart, Germany, 1998.
-
(1998)
The TB-LMTO-ASA Program
-
-
Tank, G.1
Jepsen, O.2
Burkhardt, A.3
Andersen, O.K.4
-
53
-
-
33745753520
-
A fast and robust algorithm for Bader decomposition of charge density
-
Henkelman, G.; Arnaldsson, A.; Jónsson, H. A fast and robust algorithm for Bader decomposition of charge density Comput. Mater. Sci. 2006, 36, 354-360
-
(2006)
Comput. Mater. Sci.
, vol.36
, pp. 354-360
-
-
Henkelman, G.1
Arnaldsson, A.2
Jónsson, H.3
-
55
-
-
84889355332
-
-
Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany
-
Dronskowski, R.; Hoffmann, R. Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and Others; Wiley-VCH Verlag GmbH & Co. KGaA: Weinheim, Germany, 2005.
-
(2005)
Computational Chemistry of Solid State Materials: A Guide for Materials Scientists, Chemists, Physicists and Others
-
-
Dronskowski, R.1
Hoffmann, R.2
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