-
1
-
-
0001078346
-
Dynamics of atomic-oxygen-induced polymer degradation in low earth orbit
-
Minton TK, Garton DJ. Dynamics of atomic-oxygen-induced polymer degradation in low earth orbit. Chem Dyn Extreme Environ 2001;11:420-89.
-
(2001)
Chem Dyn Extreme Environ
, vol.11
, pp. 420-489
-
-
Minton, T.K.1
Garton, D.J.2
-
2
-
-
0033207414
-
Hyperthermal atomic oxygen beam-induced etching of HOPG (0001) studied by X-ray photoelectron spectroscopy and scanning tunneling microscopy
-
Kinoshita H, Umeno M, Tagawa M, Ohmae N. Hyperthermal atomic oxygen beam-induced etching of HOPG (0001) studied by X-ray photoelectron spectroscopy and scanning tunneling microscopy. Surf Sci 1999;440(1-2):49-59.
-
(1999)
Surf Sci
, vol.440
, Issue.1-2
, pp. 49-59
-
-
Kinoshita, H.1
Umeno, M.2
Tagawa, M.3
Ohmae, N.4
-
3
-
-
0141566226
-
Temperaturedependent morphological evolution of HOPG graphite upon exposure to hyperthermal O(3P) atoms
-
Nicholson KT, Minton TK, Sibener SJ. Temperaturedependent morphological evolution of HOPG graphite upon exposure to hyperthermal O(3P) atoms. Prog Org Coat 2003;47(3-4):443-7.
-
(2003)
Prog Org Coat
, vol.47
, Issue.3-4
, pp. 443-447
-
-
Nicholson, K.T.1
Minton, T.K.2
Sibener, S.J.3
-
4
-
-
3042590304
-
Nucleation and Growth of Nanoscale to Microscale Cylindrical Pits in Highly-ordered Pyrolytic Graphite upon Hyperthermal Atomic Oxygen Exposure
-
Nicholson KT, Sibener SJ, Minton TK. Nucleation and Growth of Nanoscale to Microscale Cylindrical Pits in Highly-ordered Pyrolytic Graphite upon Hyperthermal Atomic Oxygen Exposure. High Perform Polym 2004;16(2):197-206.
-
(2004)
High Perform Polym
, vol.16
, Issue.2
, pp. 197-206
-
-
Nicholson, K.T.1
Sibener, S.J.2
Minton, T.K.3
-
5
-
-
18844393710
-
Spatially Anisotropic Etching of Graphite by Hyperthermal Atomic Oxygen
-
Nicholson KT, Minton TK, Sibener SJ. Spatially Anisotropic Etching of Graphite by Hyperthermal Atomic Oxygen. J Phys Chem B 2005;109(17):8476-80.
-
(2005)
J Phys Chem B
, vol.109
, Issue.17
, pp. 8476-8480
-
-
Nicholson, K.T.1
Minton, T.K.2
Sibener, S.J.3
-
6
-
-
65649153687
-
Theoretical and experimental studies of the reactions between hyperthermal O(3P) and graphite: Graphene-based direct dynamics and beam-surface scattering approaches
-
Paci JT, Upadhyaya HP, Zhang J, Schatz GC, Minton TK. Theoretical and experimental studies of the reactions between hyperthermal O(3P) and graphite: graphene-based direct dynamics and beam-surface scattering approaches. J Phys Chem A 2009;113(16):4677-85.
-
(2009)
J Phys Chem A
, vol.113
, Issue.16
, pp. 4677-4685
-
-
Paci, J.T.1
Upadhyaya, H.P.2
Zhang, J.3
Schatz, G.C.4
Minton, T.K.5
-
7
-
-
81555201635
-
Molecular-dynamicsbased study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field
-
Goverapet Srinivasan S, van Duin ACT. Molecular-dynamicsbased study of the collisions of hyperthermal atomic oxygen with graphene using the ReaxFF reactive force field. J Phys Chem A 2011;115(46):13269-80.
-
(2011)
J Phys Chem A
, vol.115
, Issue.46
, pp. 13269-13280
-
-
Goverapet Srinivasan, S.1
Van Duin, A.C.T.2
-
8
-
-
84875864862
-
Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite
-
Poovathingal S, Schwartzentruber TE, Srinivasan SG, van Duin ACT. Large scale computational chemistry modeling of the oxidation of highly oriented pyrolytic graphite. J Phys Chem A 2013;117(13):2692-703.
-
(2013)
J Phys Chem A
, vol.117
, Issue.13
, pp. 2692-2703
-
-
Poovathingal, S.1
Schwartzentruber, T.E.2
Srinivasan, S.G.3
Van Duin, A.C.T.4
-
9
-
-
84869753093
-
Hyperthermal oxidation of graphite and diamond
-
Paci JT, Minton TK, Schatz GC. Hyperthermal oxidation of graphite and diamond. Acc Chem Res 2012;45(11):1973-81.
-
(2012)
Acc Chem Res
, vol.45
, Issue.11
, pp. 1973-1981
-
-
Paci, J.T.1
Minton, T.K.2
Schatz, G.C.3
-
10
-
-
0026190953
-
Erosion of diamond films and graphite in oxygen plasma
-
Joshi A, Nimmagadda R. Erosion of diamond films and graphite in oxygen plasma. J Mater Res 1991;6(07): 1484-90.
-
(1991)
J Mater Res
, vol.6
, Issue.7
, pp. 1484-1490
-
-
Joshi, A.1
Nimmagadda, R.2
-
11
-
-
84975635968
-
Planarizing technique for ion-beam polishing of diamond films
-
Grogan DF, Zhao T, Bovard BG, Macleod HA. Planarizing technique for ion-beam polishing of diamond films. Appl Opt 1992;31(10):1483-7.
-
(1992)
Appl Opt
, vol.31
, Issue.10
, pp. 1483-1487
-
-
Grogan, D.F.1
Zhao, T.2
Bovard, B.G.3
Macleod, H.A.4
-
12
-
-
0000520963
-
Fine patterning of diamond films by laser-Assisted chemical etching in oxygen
-
Ral'chenko VG, Korotushenko KG, Smolin AA, Loubnin EN. Fine patterning of diamond films by laser-Assisted chemical etching in oxygen. Diamond Relat Mater 1995;4(7):893-6.
-
(1995)
Diamond Relat Mater
, vol.4
, Issue.7
, pp. 893-896
-
-
Ral'chenko, V.G.1
Korotushenko, K.G.2
Smolin, A.A.3
Loubnin, E.N.4
-
13
-
-
0005355875
-
Reactive ion etching of diamond
-
Sandhu GS, Chu WK. Reactive ion etching of diamond. Appl Phys Lett 1989;55(5):437-8.
-
(1989)
Appl Phys Lett
, vol.55
, Issue.5
, pp. 437-438
-
-
Sandhu, G.S.1
Chu, W.K.2
-
14
-
-
0347687587
-
A surface topographic investigation of 001 diamond surfaces etched in oxygen
-
de Theije FK, van der Laag NJ, Plomp M, van Enckevort WJP. A surface topographic investigation of 001 diamond surfaces etched in oxygen. Philos Mag A 2000;80(3):725-45.
-
(2000)
Philos Mag A
, vol.80
, Issue.3
, pp. 725-745
-
-
De Theije, F.K.1
Van Der Laag, N.J.2
Plomp, M.3
Van Enckevort, W.J.P.4
-
15
-
-
0033738522
-
Oxidative etching of diamond
-
de Theije FK, Roy O, van der Laag NJ, van Enckevort WJP. Oxidative etching of diamond. Diamond Relat Mater 2000;9(3-6):929-34.
-
(2000)
Diamond Relat Mater
, vol.9
, Issue.3-6
, pp. 929-934
-
-
De Theije, F.K.1
Roy, O.2
Van Der Laag, N.J.3
Van Enckevort, W.J.P.4
-
16
-
-
0036508292
-
The oxidation of (100) textured diamond
-
John P, Polwart N, Troupe CE, Wilson JIB. The oxidation of (100) textured diamond. Diamond Relat Mater 2002; 11(3-6):861-6.
-
(2002)
Diamond Relat Mater
, vol.11
, Issue.3-6
, pp. 861-866
-
-
John, P.1
Polwart, N.2
Troupe, C.E.3
Wilson, J.I.B.4
-
17
-
-
0036569484
-
Surface oxygenation studies on (100)-oriented diamond using an atom beam source and local anodic oxidation
-
Loh KP, Xie XN, Lim YH, Teo EJ, Zheng JC, Ando T. Surface oxygenation studies on (100)-oriented diamond using an atom beam source and local anodic oxidation. Surf Sci 2002;505:93-114.
-
(2002)
Surf Sci
, vol.505
, pp. 93-114
-
-
Loh, K.P.1
Xie, X.N.2
Lim, Y.H.3
Teo, E.J.4
Zheng, J.C.5
Ando, T.6
-
18
-
-
0037137916
-
Thermal oxidation of the hydrogenated diamond (100) surface
-
Pehrsson PE, Mercer TW, Chaney JA. Thermal oxidation of the hydrogenated diamond (100) surface. Surf Sci 2002; 497(1-3):13-28.
-
(2002)
Surf Sci
, vol.497
, Issue.1-3
, pp. 13-28
-
-
Pehrsson, P.E.1
Mercer, T.W.2
Chaney, J.A.3
-
19
-
-
0025521433
-
Role of microstructure on the oxidation behavior of microwave plasma synthesized diamond and diamond-like carbon films
-
Nimmagadda RR, Joshi A, Hsu WL. Role of microstructure on the oxidation behavior of microwave plasma synthesized diamond and diamond-like carbon films. J Mater Res 1990;5(11):2445-50.
-
(1990)
J Mater Res
, vol.5
, Issue.11
, pp. 2445-2450
-
-
Nimmagadda, R.R.1
Joshi, A.2
Hsu, W.L.3
-
20
-
-
0000504694
-
Relative oxidation behavior of chemical vapor deposited and type II a natural diamonds
-
Sun Q, Alam M. Relative oxidation behavior of chemical vapor deposited and type II a natural diamonds. J Electrochem Soc 1992;139(3):933-6.
-
(1992)
J Electrochem Soc
, vol.139
, Issue.3
, pp. 933-936
-
-
Sun, Q.1
Alam, M.2
-
21
-
-
0035840946
-
Oxidative etching of cleaved synthetic diamond 111 surfaces
-
de Theije FK, van Veenendaal E, van Enckevort WJP, Vlieg E. Oxidative etching of cleaved synthetic diamond 111 surfaces. Surf Sci 2001;492(1-2):91-105.
-
(2001)
Surf Sci
, vol.492
, Issue.1-2
, pp. 91-105
-
-
De Theije, F.K.1
Van Veenendaal, E.2
Van Enckevort, W.J.P.3
Vlieg, E.4
-
22
-
-
18744405070
-
Reaction of diamond thin films with atomic oxygen simulated as lowearth-orbit environment
-
Li J, Zhang Q, Yoon SF, Ahn J, Zhou Q, Wang S, et al. Reaction of diamond thin films with atomic oxygen simulated as lowearth-orbit environment. J Appl Phys 2002;92(10):6275-7.
-
(2002)
J Appl Phys
, vol.92
, Issue.10
, pp. 6275-6277
-
-
Li, J.1
Zhang, Q.2
Yoon, S.F.3
Ahn, J.4
Zhou, Q.5
Wang, S.6
-
23
-
-
0038043427
-
Erosion resistance of polycrystalline diamond films to atomic oxygen
-
Li J, Zhang Q, Yoon SF, Ahn J, Zhou Q, Wang S, et al. Erosion resistance of polycrystalline diamond films to atomic oxygen. Carbon 2003;41(9):1847-50.
-
(2003)
Carbon
, vol.41
, Issue.9
, pp. 1847-1850
-
-
Li, J.1
Zhang, Q.2
Yoon, S.F.3
Ahn, J.4
Zhou, Q.5
Wang, S.6
-
24
-
-
37149057198
-
Oxidation of diamond films by atomic oxygen: High resolution electron energy loss spectroscopy studies
-
Shpilman Z, Gouzman I, Grossman E, Akhvlediani R, Hoffman A. Oxidation of diamond films by atomic oxygen: high resolution electron energy loss spectroscopy studies. J Appl Phys 2007;102(11):114914.
-
(2007)
J Appl Phys
, vol.102
, Issue.11
, pp. 114914
-
-
Shpilman, Z.1
Gouzman, I.2
Grossman, E.3
Akhvlediani, R.4
Hoffman, A.5
-
25
-
-
45149117120
-
Hydrogen plasma and atomic oxygen treatments of diamond: Chemical versus morphological effects
-
Shpilman Z, Gouzman I, Grossman E, Akhvlediani R, Hoffman A. Hydrogen plasma and atomic oxygen treatments of diamond: chemical versus morphological effects. Appl Phys Lett 2008;92(23):234103.
-
(2008)
Appl Phys Lett
, vol.92
, Issue.23
, pp. 234103
-
-
Shpilman, Z.1
Gouzman, I.2
Grossman, E.3
Akhvlediani, R.4
Hoffman, A.5
-
26
-
-
54249125029
-
Chemical and morphological aspects of diamond film oxidation and regeneration
-
Shpilman Z, Gouzman I, Grossman E, Akhvlediani R, Hoffman A. Chemical and morphological aspects of diamond film oxidation and regeneration. Phys Status Solidi A 2008;205(9):2130-5.
-
(2008)
Phys Status Solidi A
, vol.205
, Issue.9
, pp. 2130-2135
-
-
Shpilman, Z.1
Gouzman, I.2
Grossman, E.3
Akhvlediani, R.4
Hoffman, A.5
-
27
-
-
70350726140
-
Resistance of diamond (100) to hyperthermal atomic oxygen attack
-
Shpilman Z, Gouzman I, Grossman E, Shen L, Minton TK, Hoffman A. Resistance of diamond (100) to hyperthermal atomic oxygen attack. Appl Phys Lett 2009;95(17):174106.
-
(2009)
Appl Phys Lett
, vol.95
, Issue.17
, pp. 174106
-
-
Shpilman, Z.1
Gouzman, I.2
Grossman, E.3
Shen, L.4
Minton, T.K.5
Hoffman, A.6
-
28
-
-
78149253239
-
Oxidation and etching of CVD diamond by thermal and hyperthermal atomic oxygen
-
Shpilman Z, Gouzman I, Grossman E, Shen L, Minton TK, Paci JT, et al. Oxidation and etching of CVD diamond by thermal and hyperthermal atomic oxygen. J Phys Chem C 2010;114(44):18996-9003.
-
(2010)
J Phys Chem C
, vol.114
, Issue.44
, pp. 18996-19003
-
-
Shpilman, Z.1
Gouzman, I.2
Grossman, E.3
Shen, L.4
Minton, T.K.5
Paci, J.T.6
-
29
-
-
0000372462
-
Molecular-dynamics study of oxygenated (100) diamond surfaces
-
Skokov S, Weiner B, Frenklach M. Molecular-dynamics study of oxygenated (100) diamond surfaces. Phys Rev B 1994;49(16):11374-82.
-
(1994)
Phys Rev B
, vol.49
, Issue.16
, pp. 11374-11382
-
-
Skokov, S.1
Weiner, B.2
Frenklach, M.3
-
30
-
-
0035878769
-
Role of water and oxygen in wet and dry oxidation of diamond
-
Larsson K, Björkman H, Hjort K. Role of water and oxygen in wet and dry oxidation of diamond. J Appl Phys 2001;90(2):1026-34.
-
(2001)
J Appl Phys
, vol.90
, Issue.2
, pp. 1026-1034
-
-
Larsson, K.1
Björkman, H.2
Hjort, K.3
-
31
-
-
33847648049
-
A theoretical study of the energetic stability and geometry of hydrogen-And oxygen-terminated diamond (100) surfaces
-
Petrini D, Larsson K. A theoretical study of the energetic stability and geometry of hydrogen-And oxygen-terminated diamond (100) surfaces. J Phys Chem C 2006;111(2):795-801.
-
(2006)
J Phys Chem C
, vol.111
, Issue.2
, pp. 795-801
-
-
Petrini, D.1
Larsson, K.2
-
32
-
-
40549141793
-
Theoretical study of the thermodynamic and kinetic aspects of terminated (111) diamond surfaces
-
Petrini D, Larsson K. Theoretical study of the thermodynamic and kinetic aspects of terminated (111) diamond surfaces. J Phys Chem C 2008;112(8):3018-26.
-
(2008)
J Phys Chem C
, vol.112
, Issue.8
, pp. 3018-3026
-
-
Petrini, D.1
Larsson, K.2
-
33
-
-
0026822002
-
The stable configurations for oxygen chemisorption on the diamond (100) and (111) surfaces
-
Zheng XM, Smith PV. The stable configurations for oxygen chemisorption on the diamond (100) and (111) surfaces. Surf Sci 1992;262(1-2):219-34.
-
(1992)
Surf Sci
, vol.262
, Issue.1-2
, pp. 219-234
-
-
Zheng, X.M.1
Smith, P.V.2
-
34
-
-
79961054127
-
Theoretical studies of the erosion of (100) and (111) diamond surfaces by hyperthermal O(3P)
-
Paci JT, Schatz GC, Minton TK. Theoretical studies of the erosion of (100) and (111) diamond surfaces by hyperthermal O(3P). J Phys Chem C 2011;115(30):14770-7.
-
(2011)
J Phys Chem C
, vol.115
, Issue.30
, pp. 14770-14777
-
-
Paci, J.T.1
Schatz, G.C.2
Minton, T.K.3
-
35
-
-
0035909763
-
ReaxFF: A reactive force field for hydrocarbons
-
van Duin ACT, Dasgupta S, Lorant F, Goddard WA. ReaxFF: a reactive force field for hydrocarbons. J Phys Chem A 2001;105(41):9396-409.
-
(2001)
J Phys Chem A
, vol.105
, Issue.41
, pp. 9396-9409
-
-
Van Duin, A.C.T.1
Dasgupta, S.2
Lorant, F.3
Goddard, W.A.4
-
36
-
-
0029640001
-
Comparison of cluster and infinite crystal calculations on zeolites with the electronegativity equalization method (EEM)
-
Janssens GOA, Baekelandt BG, Toufar H, Mortier WJ, Schoonheydt RA. Comparison of cluster and infinite crystal calculations on zeolites with the electronegativity equalization method (EEM). J Phys Chem 1995;99(10):3251-8.
-
(1995)
J Phys Chem
, vol.99
, Issue.10
, pp. 3251-3258
-
-
Janssens, G.O.A.1
Baekelandt, B.G.2
Toufar, H.3
Mortier, W.J.4
Schoonheydt, R.A.5
-
37
-
-
0342876686
-
Electronegativityequalization method for the calculation of atomic charges in molecules
-
Mortier WJ, Ghosh SK, Shankar S. Electronegativityequalization method for the calculation of atomic charges in molecules. J Am Chem Soc 1986;108(15):4315-20.
-
(1986)
J Am Chem Soc
, vol.108
, Issue.15
, pp. 4315-4320
-
-
Mortier, W.J.1
Ghosh, S.K.2
Shankar, S.3
-
39
-
-
39649123288
-
ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation
-
Chenoweth K, van Duin ACT, Goddard IIIWA. ReaxFF reactive force field for molecular dynamics simulations of hydrocarbon oxidation. J Phys Chem A 2008;112(5):1040-53.
-
(2008)
J Phys Chem A
, vol.112
, Issue.5
, pp. 1040-1053
-
-
Chenoweth, K.1
Van Duin, A.C.T.2
Iiiwa, G.3
-
40
-
-
77953981837
-
Structural evolution during the reduction of chemically derived graphene oxide
-
Bagri A, Mattevi C, Acik M, Chabal YJ, Chhowalla M, Shenoy VB. Structural evolution during the reduction of chemically derived graphene oxide. Nat Chem 2010;2(7):581-7.
-
(2010)
Nat Chem
, vol.2
, Issue.7
, pp. 581-587
-
-
Bagri, A.1
Mattevi, C.2
Acik, M.3
Chabal, Y.J.4
Chhowalla, M.5
Shenoy, V.B.6
-
41
-
-
77954751031
-
Stability and formation mechanisms of carbonyl-And hydroxyl-decorated holes in graphene oxide
-
Bagri A, Grantab R, Medhekar NV, Shenoy VB. Stability and formation mechanisms of carbonyl-And hydroxyl-decorated holes in graphene oxide. J Phys Chem C 2010;114(28):12053-61.
-
(2010)
J Phys Chem C
, vol.114
, Issue.28
, pp. 12053-12061
-
-
Bagri, A.1
Grantab, R.2
Medhekar, N.V.3
Shenoy, V.B.4
-
42
-
-
84856230245
-
Combustion of an illinois no.6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field
-
Castro-Marcano F, Kamat AM, Russo Jr. MF, van Duin ACT, Mathews JP. Combustion of an illinois no. 6 coal char simulated using an atomistic char representation and the ReaxFF reactive force field. Combust Flame 2012;159(3):1272-85.
-
(2012)
Combust Flame
, vol.159
, Issue.3
, pp. 1272-1285
-
-
Castro-Marcano, F.1
Kamat, A.M.2
Russo, M.F.3
Van Duin, A.C.T.4
Mathews, J.P.5
-
43
-
-
84876393026
-
The effect of supercritical water on coal pyrolysis and hydrogen production: A combined ReaxFF and DFT study
-
Zhang J,Weng X, Han Y, LiW, Cheng J, Gan Z, et al. The effect of supercritical water on coal pyrolysis and hydrogen production: a combined ReaxFF and DFT study. Fuel 2013;108:682-90.
-
(2013)
Fuel
, vol.108
, pp. 682-690
-
-
Zhang, J.1
Weng, X.2
Han, Y.3
Li, W.4
Cheng, J.5
Gan, Z.6
-
44
-
-
78650174043
-
Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane
-
Wang Q-D, Wang J-B, Li J-Q, Tan N-X, Li X-Y. Reactive molecular dynamics simulation and chemical kinetic modeling of pyrolysis and combustion of n-dodecane. Combust Flame 2011;158(2):217-26.
-
(2011)
Combust Flame
, vol.158
, Issue.2
, pp. 217-226
-
-
Wang, Q.-D.1
Wang, J.-B.2
Li, J.-Q.3
Tan, N.-X.4
Li, X.-Y.5
-
45
-
-
84861672470
-
Chemomechanics control of tearing paths in graphene
-
Huang X, Yang H, van Duin ACT, Hsia KJ, Zhang S. Chemomechanics control of tearing paths in graphene. Phys Rev B 2012;85(19):195453.
-
(2012)
Phys Rev B
, vol.85
, Issue.19
, pp. 195453
-
-
Huang, X.1
Yang, H.2
Van Duin, A.C.T.3
Hsia, K.J.4
Zhang, S.5
-
46
-
-
79960231289
-
Reactive molecular dynamics simulation of fullerene combustion synthesis: ReaxFF vs DFTB potentials
-
Qian H-J, van Duin ACT, Morokuma K, Irle S. Reactive molecular dynamics simulation of fullerene combustion synthesis: ReaxFF vs DFTB potentials. J Chem Theory Comput 2011;7(7):2040-8.
-
(2011)
J Chem Theory Comput
, vol.7
, Issue.7
, pp. 2040-2048
-
-
Qian, H.-J.1
Van Duin, A.C.T.2
Morokuma, K.3
Irle, S.4
-
47
-
-
80055001183
-
Formation, characterization, and dynamics of onion-like carbon structures for electrical energy storage from nanodiamonds using reactive force fields
-
Ganesh P, Kent PRC, Mochalin V. Formation, characterization, and dynamics of onion-like carbon structures for electrical energy storage from nanodiamonds using reactive force fields. J Appl Phys 2011;110(7):073506-8.
-
(2011)
J Appl Phys
, vol.110
, Issue.7
, pp. 073506-073508
-
-
Ganesh, P.1
Kent, P.R.C.2
Mochalin, V.3
-
48
-
-
33750587438
-
Molecular dynamics with coupling to an external bath
-
Berendsen HJC, Postma JPM, van Gunsteren WF, DiNola A, Haak JR. Molecular dynamics with coupling to an external bath. J Chem Phys 1984;81(8):3684-90.
-
(1984)
J Chem Phys
, vol.81
, Issue.8
, pp. 3684-3690
-
-
Berendsen, H.J.C.1
Postma, J.P.M.2
Van Gunsteren, W.F.3
Dinola, A.4
Haak, J.R.5
-
49
-
-
0037341159
-
AtomEye: An efficient atomistic configuration viewer
-
Ju L. AtomEye: an efficient atomistic configuration viewer. Modell Simul Mater Sci Eng 2003;11(2):173.
-
(2003)
Modell Simul Mater Sci Eng
, vol.11
, Issue.2
, pp. 173
-
-
Ju, L.1
-
50
-
-
1542779956
-
Self-consistent-charge densityfunctional tight-binding method for simulations of complex materials properties
-
Elstner M, Porezag D, Jungnickel G, Elsner J, Haugk M, Frauenheim T, et al. Self-consistent-charge densityfunctional tight-binding method for simulations of complex materials properties. Phys Rev B 1998;58(11):7260-8.
-
(1998)
Phys Rev B
, vol.58
, Issue.11
, pp. 7260-7268
-
-
Elstner, M.1
Porezag, D.2
Jungnickel, G.3
Elsner, J.4
Haugk, M.5
Frauenheim, T.6
-
51
-
-
34447127776
-
DFTB+, a sparse matrixbased implementation of the DFTB method
-
Aradi B, Hourahine B, Frauenheim T. DFTB+, a sparse matrixbased implementation of the DFTB method. J Phys Chem A 2007;111(26):5678-84.
-
(2007)
J Phys Chem A
, vol.111
, Issue.26
, pp. 5678-5684
-
-
Aradi, B.1
Hourahine, B.2
Frauenheim, T.3
-
52
-
-
0037171091
-
The SIESTA method for ab initio order-N materials simulation
-
José MS, Emilio A, Julian DG, Alberto G, Javier J, Pablo O, et al. The SIESTA method for ab initio order-N materials simulation. J Phys: Condens Matter 2002;14(11):2745.
-
(2002)
J Phys: Condens Matter
, vol.14
, Issue.11
, pp. 2745
-
-
José, M.S.1
Emilio, A.2
Julian, D.G.3
Alberto, G.4
Javier, J.5
Pablo, O.6
-
53
-
-
4243943295
-
Generalized gradient approximation made simple
-
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple. Phys Rev Lett 1996;77(18):3865-8.
-
(1996)
Phys Rev Lett
, vol.77
, Issue.18
, pp. 3865-3868
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
54
-
-
4944232881
-
Generalized gradient approximation made simple [Phys Rev Lett 77, 3865 (1996)]
-
Perdew JP, Burke K, Ernzerhof M. Generalized gradient approximation made simple [Phys Rev Lett 77, 3865 (1996)]. Phys Rev Lett 1997;78(7). 1396-1396.
-
(1997)
Phys Rev Lett
, vol.78
, Issue.7
, pp. 1396-1396
-
-
Perdew, J.P.1
Burke, K.2
Ernzerhof, M.3
-
55
-
-
33645426115
-
Efficient pseudopotentials for planewave calculations
-
Troullier N, Martins JL. Efficient pseudopotentials for planewave calculations. Phys Rev B 1991;43(3):1993-2006.
-
(1991)
Phys Rev B
, vol.43
, Issue.3
, pp. 1993-2006
-
-
Troullier, N.1
Martins, J.L.2
-
56
-
-
33646658147
-
Efficient pseudopotentials for planewave calculations. II. Operators for fast iterative diagonalization
-
Troullier N, Martins JL. Efficient pseudopotentials for planewave calculations. II. Operators for fast iterative diagonalization. Phys Rev B 1991;43(11):8861-9.
-
(1991)
Phys Rev B
, vol.43
, Issue.11
, pp. 8861-8869
-
-
Troullier, N.1
Martins, J.L.2
-
57
-
-
0035881081
-
Theoretical investigation of carbon defects and diffusion in a-quartz
-
Kö hler C, Hajnal Z, Deák P, Frauenheim T, Suhai S. Theoretical investigation of carbon defects and diffusion in a-quartz. Phys Rev B 2001;64(8):085333.
-
(2001)
Phys Rev B
, vol.64
, Issue.8
, pp. 085333
-
-
Kö Hler, C.1
Hajnal, Z.2
Deák, P.3
Frauenheim, T.4
Suhai, S.5
-
58
-
-
31144464638
-
Molecular dynamics simulations of CFx (x = 2, 3) molecules at Si3N4 and SiO2 surfaces
-
Kö hler C, Frauenheim T. Molecular dynamics simulations of CFx (x = 2, 3) molecules at Si3N4 and SiO2 surfaces. Surf Sci 2006;600(2):453-60.
-
(2006)
Surf Sci
, vol.600
, Issue.2
, pp. 453-460
-
-
Kö Hler, C.1
Frauenheim, T.2
-
59
-
-
0005258690
-
A study of the transformation of diamond to graphite
-
Evans T, James P. A study of the transformation of diamond to graphite. Proc R Soc London, Ser A 1964;277(1369):260-9.
-
(1964)
Proc R Soc London, ser A
, vol.277
, Issue.1369
, pp. 260-269
-
-
Evans, T.1
James, P.2
-
60
-
-
0000245665
-
Graphitization of diamond at zero pressure and at a high pressure
-
Davies G, Evans T. Graphitization of diamond at zero pressure and at a high pressure. Proc R Soc London, Ser A 1972;328(1574):413-27.
-
(1972)
Proc R Soc London, ser A
, vol.328
, Issue.1574
, pp. 413-427
-
-
Davies, G.1
Evans, T.2
-
61
-
-
0001726450
-
A microscopic model for surface-induced diamond-to-graphite transitions
-
De Vita A, Galli G, Canning A, Car R. A microscopic model for surface-induced diamond-to-graphite transitions. Nature 1996;379(6565):523-6.
-
(1996)
Nature
, vol.379
, Issue.6565
, pp. 523-526
-
-
De Vita, A.1
Galli, G.2
Canning, A.3
Car, R.4
-
62
-
-
21144460646
-
Etching of a-C: H films by an atomic oxygen beam
-
Bourdon EBD, Raveh A, Gujrathi SC, Martinu L. Etching of a-C: H films by an atomic oxygen beam. J Vac Sci Technol A 1993;11(5):2530-5.
-
(1993)
J Vac Sci Technol A
, vol.11
, Issue.5
, pp. 2530-2535
-
-
Bourdon, E.B.D.1
Raveh, A.2
Gujrathi, S.C.3
Martinu, L.4
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