-
1
-
-
33846920064
-
Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets
-
Khare R., Mielke S.L., Paci J.T., Zhang S.L., Ballarini R., Schatz G.C., and Belytschko T. Coupled quantum mechanical/molecular mechanical modeling of the fracture of defective carbon nanotubes and graphene sheets. Phys. Rev. B 75 (2007) 075412
-
(2007)
Phys. Rev. B
, vol.75
, pp. 075412
-
-
Khare, R.1
Mielke, S.L.2
Paci, J.T.3
Zhang, S.L.4
Ballarini, R.5
Schatz, G.C.6
Belytschko, T.7
-
2
-
-
2442428458
-
The role of vacancy defects and holes in the fracture of carbon nanotubes
-
Mielke S.L., Troya D., Zhang S., Li J.-L., Xiao S., Car R., Ruoff R.S., Schatz G.C., and Belytschko T. The role of vacancy defects and holes in the fracture of carbon nanotubes. Chem. Phys. Lett. 390 (2004) 413-420
-
(2004)
Chem. Phys. Lett.
, vol.390
, pp. 413-420
-
-
Mielke, S.L.1
Troya, D.2
Zhang, S.3
Li, J.-L.4
Xiao, S.5
Car, R.6
Ruoff, R.S.7
Schatz, G.C.8
Belytschko, T.9
-
3
-
-
0344851679
-
Carbon nanotube fracture-differences between quantum mechanical mechanisms and those of empirical potentials
-
Troya D., Mielke S.L., and Schatz G.C. Carbon nanotube fracture-differences between quantum mechanical mechanisms and those of empirical potentials. Chem. Phys. Lett. 382 (2003) 133-141
-
(2003)
Chem. Phys. Lett.
, vol.382
, pp. 133-141
-
-
Troya, D.1
Mielke, S.L.2
Schatz, G.C.3
-
4
-
-
0037115887
-
Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method
-
Das D., Eurenius K.P., Billings E.M., Sherwood P., Chatfield D.C., Hodoscek M., and Brooks B.R. Optimization of quantum mechanical molecular mechanical partitioning schemes: Gaussian delocalization of molecular mechanical charges and the double link atom method. J. Chem. Phys. 117 (2002) 10534-10547
-
(2002)
J. Chem. Phys.
, vol.117
, pp. 10534-10547
-
-
Das, D.1
Eurenius, K.P.2
Billings, E.M.3
Sherwood, P.4
Chatfield, D.C.5
Hodoscek, M.6
Brooks, B.R.7
-
5
-
-
84986513644
-
A combined quantum-mechanical and molecular mechanical potential for molecular-dynamics simulations
-
Field M.J., Bash P.A., and Karplus M. A combined quantum-mechanical and molecular mechanical potential for molecular-dynamics simulations. J. Comput. Chem. 11 (1990) 700-733
-
(1990)
J. Comput. Chem.
, vol.11
, pp. 700-733
-
-
Field, M.J.1
Bash, P.A.2
Karplus, M.3
-
6
-
-
84988053595
-
- exchange reaction and gas phase protonation of polyethers
-
- exchange reaction and gas phase protonation of polyethers. J. Comput. Chem. 7 (1986) 718-730
-
(1986)
J. Comput. Chem.
, vol.7
, pp. 718-730
-
-
Singh, U.C.1
Kollman, P.A.2
-
8
-
-
0037438763
-
AddRemove: A new link model for use in QM/MM studies
-
Swart M. AddRemove: A new link model for use in QM/MM studies. Int. J. Quantum Chem. 91 (2003) 177-183
-
(2003)
Int. J. Quantum Chem.
, vol.91
, pp. 177-183
-
-
Swart, M.1
-
9
-
-
0017100947
-
Theoretical studies of enzymic reactions - dielectric, electrostatic and steric stabilization of carbonium-ion in reaction of lysozyme
-
Warshel A., and Levitt M. Theoretical studies of enzymic reactions - dielectric, electrostatic and steric stabilization of carbonium-ion in reaction of lysozyme. J. Mol. Biol. 103 (1976) 227-249
-
(1976)
J. Mol. Biol.
, vol.103
, pp. 227-249
-
-
Warshel, A.1
Levitt, M.2
-
10
-
-
0001582558
-
A pseudobond approach to combining quantum mechanical and molecular mechanical methods
-
Zhang Y., Lee T.-S., and Yang W. A pseudobond approach to combining quantum mechanical and molecular mechanical methods. J. Chem. Phys. 110 (1999) 46-54
-
(1999)
J. Chem. Phys.
, vol.110
, pp. 46-54
-
-
Zhang, Y.1
Lee, T.-S.2
Yang, W.3
-
11
-
-
0030573150
-
Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method
-
Assfeld X., and Rivail J.-L. Quantum chemical computations on parts of large molecules: the ab initio local self consistent field method. Chem. Phys. Lett. 263 (1996) 100-106
-
(1996)
Chem. Phys. Lett.
, vol.263
, pp. 100-106
-
-
Assfeld, X.1
Rivail, J.-L.2
-
12
-
-
33746363887
-
Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods
-
Fornili A., Loos P.-F., Sironi M., and Assfeld X. Frozen core orbitals as an alternative to specific frontier bond potential in hybrid Quantum Mechanics/Molecular Mechanics methods. Chem. Phys. Lett. 427 (2006) 236-240
-
(2006)
Chem. Phys. Lett.
, vol.427
, pp. 236-240
-
-
Fornili, A.1
Loos, P.-F.2
Sironi, M.3
Assfeld, X.4
-
13
-
-
0000411659
-
A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/MM calculations
-
Gao J., Amara P., Alhambra C., and Field M.J. A generalized hybrid orbital (GHO) method for the treatment of boundary atoms in combined QM/MM calculations. J. Phys. Chem. A 102 (1998) 4714-4721
-
(1998)
J. Phys. Chem. A
, vol.102
, pp. 4714-4721
-
-
Gao, J.1
Amara, P.2
Alhambra, C.3
Field, M.J.4
-
14
-
-
0035138053
-
The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry
-
Gordon M.S., Freitag M.A., Bandyopadhyay P., Jensen J.H., Kairys V., and Stevens W.J. The effective fragment potential method: A QM-based MM approach to modeling environmental effects in chemistry. J. Phys. Chem. A 105 (2001) 293-307
-
(2001)
J. Phys. Chem. A
, vol.105
, pp. 293-307
-
-
Gordon, M.S.1
Freitag, M.A.2
Bandyopadhyay, P.3
Jensen, J.H.4
Kairys, V.5
Stevens, W.J.6
-
15
-
-
3142766126
-
Combining self-consistent-charge density-functional tight-binding (SCC-DFTB) with molecular mechanics by the generalized hybrid orbital (GHO) method
-
Pu J., Gao J., and Truhlar D.G. Combining self-consistent-charge density-functional tight-binding (SCC-DFTB) with molecular mechanics by the generalized hybrid orbital (GHO) method. J. Phys. Chem. A 108 (2004) 5454-5463
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 5454-5463
-
-
Pu, J.1
Gao, J.2
Truhlar, D.G.3
-
16
-
-
0442279531
-
Generalized hybrid orbital (GHO) method for combining ab initio Hartree-Fock wave functions with molecular mechanics
-
Pu J., Gao J., and Truhlar D.G. Generalized hybrid orbital (GHO) method for combining ab initio Hartree-Fock wave functions with molecular mechanics. J. Phys. Chem. A 108 (2004) 632-650
-
(2004)
J. Phys. Chem. A
, vol.108
, pp. 632-650
-
-
Pu, J.1
Gao, J.2
Truhlar, D.G.3
-
17
-
-
0001763714
-
Frontier bonds in QM/MM methods: A comparison of different approaches
-
Reuter N., Dejaegere A., Maigret B., and Karplus M. Frontier bonds in QM/MM methods: A comparison of different approaches. J. Phys. Chem. A 104 (2000) 1720-1735
-
(2000)
J. Phys. Chem. A
, vol.104
, pp. 1720-1735
-
-
Reuter, N.1
Dejaegere, A.2
Maigret, B.3
Karplus, M.4
-
18
-
-
84986492373
-
Quantum mechanical computations on very large molecular systems: The local self-consistent field method
-
Thery V., Rinaldi D., Rivail J.-L., Maigret B., and Ferenczy G.G. Quantum mechanical computations on very large molecular systems: The local self-consistent field method. J. Comput. Chem. 15 (1994) 269-282
-
(1994)
J. Comput. Chem.
, vol.15
, pp. 269-282
-
-
Thery, V.1
Rinaldi, D.2
Rivail, J.-L.3
Maigret, B.4
Ferenczy, G.G.5
-
19
-
-
0037016087
-
Functionalization of carbon nanotubes with polystyrene
-
Hill D.E., Lin Y., Rao A.M., Allard L.F., and Sun Y.P. Functionalization of carbon nanotubes with polystyrene. Macromolecules 35 (2002) 9466-9471
-
(2002)
Macromolecules
, vol.35
, pp. 9466-9471
-
-
Hill, D.E.1
Lin, Y.2
Rao, A.M.3
Allard, L.F.4
Sun, Y.P.5
-
20
-
-
0042960116
-
Selective attachment of gold nanoparticles to nitrogen-doped carbon nanotubes
-
Jiang K.Y., Eitan A., Schadler L.S., Ajayan P.M., Siegel R.W., Grobert N., Mayne M., Reyes-Reyes M., Terrones H., and Terrones M. Selective attachment of gold nanoparticles to nitrogen-doped carbon nanotubes. Nano Lett. 3 (2003) 275-277
-
(2003)
Nano Lett.
, vol.3
, pp. 275-277
-
-
Jiang, K.Y.1
Eitan, A.2
Schadler, L.S.3
Ajayan, P.M.4
Siegel, R.W.5
Grobert, N.6
Mayne, M.7
Reyes-Reyes, M.8
Terrones, H.9
Terrones, M.10
-
21
-
-
0001368535
-
Fluorination of single-wall carbon nanotubes
-
Mickelson E.T., Huffman C.B., Rinzler A.G., Smalley R.E., Hauge R.H., and Margrave J.L. Fluorination of single-wall carbon nanotubes. Chem. Phys. Lett. 296 (1998) 188-194
-
(1998)
Chem. Phys. Lett.
, vol.296
, pp. 188-194
-
-
Mickelson, E.T.1
Huffman, C.B.2
Rinzler, A.G.3
Smalley, R.E.4
Hauge, R.H.5
Margrave, J.L.6
-
22
-
-
15444364599
-
Amino-functionalized carbon nanotubes for binding to polymers and biological systems
-
Ramanathan T., Fisher F.T., Ruoff R.S., and Brinson L.C. Amino-functionalized carbon nanotubes for binding to polymers and biological systems. Chem. Mater. 17 (2005) 1290-1295
-
(2005)
Chem. Mater.
, vol.17
, pp. 1290-1295
-
-
Ramanathan, T.1
Fisher, F.T.2
Ruoff, R.S.3
Brinson, L.C.4
-
24
-
-
1842686579
-
A bridging domain method for coupling continua with molecular dynamics
-
Xiao S.P., and Belytschko T. A bridging domain method for coupling continua with molecular dynamics. Comput. Methods Appl. Mech. Engrg. 193 (2004) 1645-1669
-
(2004)
Comput. Methods Appl. Mech. Engrg.
, vol.193
, pp. 1645-1669
-
-
Xiao, S.P.1
Belytschko, T.2
-
25
-
-
34249714264
-
A bridging domain and strain computation method for coupled atomistic-continuum modelling of solids
-
Zhang S.L., Khare R., Lu Q., and Belytschko T. A bridging domain and strain computation method for coupled atomistic-continuum modelling of solids. Int. J. Numer. Methods Engrg. 70 (2007) 913-933
-
(2007)
Int. J. Numer. Methods Engrg.
, vol.70
, pp. 913-933
-
-
Zhang, S.L.1
Khare, R.2
Lu, Q.3
Belytschko, T.4
-
27
-
-
0034339381
-
Concurrent coupling of length scales in solid state systems
-
Rudd R.E., and Broughton J.Q. Concurrent coupling of length scales in solid state systems. Phys. Status Solidi B 217 (2000) 251-291
-
(2000)
Phys. Status Solidi B
, vol.217
, pp. 251-291
-
-
Rudd, R.E.1
Broughton, J.Q.2
-
28
-
-
34247116809
-
A phonon heat bath approach for the atomistic and multiscale simulation of solids
-
Karpov E.G., Park H.S., and Liu W.K. A phonon heat bath approach for the atomistic and multiscale simulation of solids. Int. J. Numer. Methods Engrg. 70 (2007) 351-378
-
(2007)
Int. J. Numer. Methods Engrg.
, vol.70
, pp. 351-378
-
-
Karpov, E.G.1
Park, H.S.2
Liu, W.K.3
-
29
-
-
24944452793
-
Non-reflecting boundary conditions for atomistic, continuum and coupled atomistic/continuum simulations
-
Park H.S., Karpov E.G., and Liu W.K. Non-reflecting boundary conditions for atomistic, continuum and coupled atomistic/continuum simulations. Int. J. Numer. Methods Engrg. 64 (2005) 237-259
-
(2005)
Int. J. Numer. Methods Engrg.
, vol.64
, pp. 237-259
-
-
Park, H.S.1
Karpov, E.G.2
Liu, W.K.3
-
30
-
-
0042858270
-
Coupling of atomistic and continuum simulations using a bridging scale decomposition
-
Wagner G.J., and Liu W.K. Coupling of atomistic and continuum simulations using a bridging scale decomposition. J. Comput. Phys. 190 (2003) 249-274
-
(2003)
J. Comput. Phys.
, vol.190
, pp. 249-274
-
-
Wagner, G.J.1
Liu, W.K.2
-
31
-
-
33745929638
-
A generalized space-time mathematical homogenization theory for bridging atomistic and continuum scales
-
Chen W., and Fish J. A generalized space-time mathematical homogenization theory for bridging atomistic and continuum scales. Int. J. Numer. Methods Engrg. 67 (2006) 253-271
-
(2006)
Int. J. Numer. Methods Engrg.
, vol.67
, pp. 253-271
-
-
Chen, W.1
Fish, J.2
-
32
-
-
34548337279
-
Concurrent AtC coupling based on a blend of the continuum stress and the atomistic force
-
Fish J., Nuggehally M.A., Shephard M.S., Picu C.R., Badia S., Parks M.L., and Gunzburger M. Concurrent AtC coupling based on a blend of the continuum stress and the atomistic force. Comput. Methods Appl. Mech. Engrg. 196 (2007) 4548-4560
-
(2007)
Comput. Methods Appl. Mech. Engrg.
, vol.196
, pp. 4548-4560
-
-
Fish, J.1
Nuggehally, M.A.2
Shephard, M.S.3
Picu, C.R.4
Badia, S.5
Parks, M.L.6
Gunzburger, M.7
-
33
-
-
15744378585
-
The Arlequin method as a flexible engineering design tool
-
Ben Dhia H., and Rateau G. The Arlequin method as a flexible engineering design tool. Int. J. Numer. Methods Engrg. 62 (2005) 1442-1462
-
(2005)
Int. J. Numer. Methods Engrg.
, vol.62
, pp. 1442-1462
-
-
Ben Dhia, H.1
Rateau, G.2
-
34
-
-
34247146274
-
1 couplings for an overlapping domain decomposition method using Lagrange multipliers
-
1 couplings for an overlapping domain decomposition method using Lagrange multipliers. Int. J. Numer. Methods Engrg. 70 (2007) 322-350
-
(2007)
Int. J. Numer. Methods Engrg.
, vol.70
, pp. 322-350
-
-
Guidault, P.-A.1
Belytschko, T.2
-
35
-
-
19944428003
-
Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics
-
Berger C., Song Z.M., Li T.B., Li X.B., Ogbazghi A.Y., Feng R., Dai Z.T., Marchenkov A.N., Conrad E.H., First P.N., and de Heer W.A. Ultrathin epitaxial graphite: 2D electron gas properties and a route toward graphene-based nanoelectronics. J. Phys. Chem. B 108 (2004) 19912-19916
-
(2004)
J. Phys. Chem. B
, vol.108
, pp. 19912-19916
-
-
Berger, C.1
Song, Z.M.2
Li, T.B.3
Li, X.B.4
Ogbazghi, A.Y.5
Feng, R.6
Dai, Z.T.7
Marchenkov, A.N.8
Conrad, E.H.9
First, P.N.10
de Heer, W.A.11
-
36
-
-
7444220645
-
Electric field effect in atomically thin carbon films
-
Novoselov K.S., Geim A.K., Morozov S.V., Jiang D., Zhang Y., Dubonos S.V., Grigorieva I.V., and Firsov A.A. Electric field effect in atomically thin carbon films. Science 306 (2004) 666-669
-
(2004)
Science
, vol.306
, 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
-
37
-
-
27744475163
-
Experimental observation of the quantum Hall effect and Berry's phase in graphene
-
Zhang Y.B., Tan Y.W., Stormer H.L., and Kim P. Experimental observation of the quantum Hall effect and Berry's phase in graphene. Nature 438 (2005) 201-204
-
(2005)
Nature
, vol.438
, pp. 201-204
-
-
Zhang, Y.B.1
Tan, Y.W.2
Stormer, H.L.3
Kim, P.4
-
38
-
-
0030379279
-
Meshless methods: An overview and recent developments
-
Belytschko T., Krongauz Y., Organ D., Fleming M., and Krysl P. Meshless methods: An overview and recent developments. Comput. Methods Appl. Mech. Engrg. 139 (1996) 3-47
-
(1996)
Comput. Methods Appl. Mech. Engrg.
, vol.139
, pp. 3-47
-
-
Belytschko, T.1
Krongauz, Y.2
Organ, D.3
Fleming, M.4
Krysl, P.5
-
40
-
-
4344620166
-
Effect of elastic anisotropy on the strain fields and band edges in stacked InAs/GaAs quantum dot nanostructures
-
Lee W., Myoung J.M., Yoo Y.H., and Shin H. Effect of elastic anisotropy on the strain fields and band edges in stacked InAs/GaAs quantum dot nanostructures. Solid State Commun. 132 (2004) 135-140
-
(2004)
Solid State Commun.
, vol.132
, pp. 135-140
-
-
Lee, W.1
Myoung, J.M.2
Yoo, Y.H.3
Shin, H.4
-
42
-
-
31644449157
-
Enhanced strain of InAs quantum dots by an InGaAs ternary layer in a GaAs matrix
-
Shin H., Kim J.B., Yoo Y.H., Lee W., Yoon E., and Yu Y.M. Enhanced strain of InAs quantum dots by an InGaAs ternary layer in a GaAs matrix. J. Appl. Phys. 99 (2006) 023521
-
(2006)
J. Appl. Phys.
, vol.99
, pp. 023521
-
-
Shin, H.1
Kim, J.B.2
Yoo, Y.H.3
Lee, W.4
Yoon, E.5
Yu, Y.M.6
-
43
-
-
0041995295
-
Effect of the stacking period on the strain field in InAs/GaAs quantum dots
-
Shin H., Lee W., and Yoo Y.H. Effect of the stacking period on the strain field in InAs/GaAs quantum dots. Nanotechnology 14 (2003) 742-747
-
(2003)
Nanotechnology
, vol.14
, pp. 742-747
-
-
Shin, H.1
Lee, W.2
Yoo, Y.H.3
-
44
-
-
0037931837
-
Comparison of strain fields in truncated and un-truncated quantum dots in stacked InAs/GaAs nanostructures with varying stacking periods
-
Shin H., Lee W., and Yoo Y.H. Comparison of strain fields in truncated and un-truncated quantum dots in stacked InAs/GaAs nanostructures with varying stacking periods. J. Phys.: Condens. Matter 15 (2003) 3689-3699
-
(2003)
J. Phys.: Condens. Matter
, vol.15
, pp. 3689-3699
-
-
Shin, H.1
Lee, W.2
Yoo, Y.H.3
-
45
-
-
0036836465
-
Self-assembled (In,Ga)As/GaAs quantum-dot nanostructures: Strain distribution and electronic structure
-
Stoleru V.-G., Pal D., and Towe E. Self-assembled (In,Ga)As/GaAs quantum-dot nanostructures: Strain distribution and electronic structure. Physica E 15 (2002) 131-152
-
(2002)
Physica E
, vol.15
, pp. 131-152
-
-
Stoleru, V.-G.1
Pal, D.2
Towe, E.3
-
46
-
-
0346497612
-
Effect of wire width on strain distribution and bandgap in laterally aligned InGaAs/GaAs quantum wire nanostructures
-
Yoo Y.H., Lee W., and Shin H. Effect of wire width on strain distribution and bandgap in laterally aligned InGaAs/GaAs quantum wire nanostructures. Semicond. Sci. Technol. 19 (2004) 93-99
-
(2004)
Semicond. Sci. Technol.
, vol.19
, pp. 93-99
-
-
Yoo, Y.H.1
Lee, W.2
Shin, H.3
-
47
-
-
33645838402
-
Atomistic simulations of J-integral in 2D graphene nanosystems
-
Jin Y., and Yuan F.G. Atomistic simulations of J-integral in 2D graphene nanosystems. J. Nanosci. Nanotechnol. 5 (2005) 2099-2107
-
(2005)
J. Nanosci. Nanotechnol.
, vol.5
, pp. 2099-2107
-
-
Jin, Y.1
Yuan, F.G.2
-
48
-
-
0003027757
-
Calculation of strain relaxation in strained-layer structures: Comparison of atomistic and continuum methods
-
Faux D.A., Jones G., and O' Reilly E.P. Calculation of strain relaxation in strained-layer structures: Comparison of atomistic and continuum methods. Modell. Simul. Mater. Sci. Engrg. 2 (1994) 9-20
-
(1994)
Modell. Simul. Mater. Sci. Engrg.
, vol.2
, pp. 9-20
-
-
Faux, D.A.1
Jones, G.2
O' Reilly, E.P.3
-
50
-
-
48049094028
-
Atomistic calculation of mechanical behavior
-
Yip S. (Ed), Kluwer Academic Publishers
-
Li J. Atomistic calculation of mechanical behavior. In: Yip S. (Ed). Handbook of Materials Modeling (2005), Kluwer Academic Publishers
-
(2005)
Handbook of Materials Modeling
-
-
Li, J.1
-
51
-
-
2942638181
-
Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: A critical theoretical study
-
Chen Z., Nagase S., Hirsch A., Haddon R.C., Thiel W., and Schleyer P.v.R. Side-wall opening of single-walled carbon nanotubes (SWCNTs) by chemical modification: A critical theoretical study. Angew. Chem. Int. Ed. 43 (2004) 1552-1554
-
(2004)
Angew. Chem. Int. Ed.
, vol.43
, pp. 1552-1554
-
-
Chen, Z.1
Nagase, S.2
Hirsch, A.3
Haddon, R.C.4
Thiel, W.5
Schleyer, P.v.R.6
-
52
-
-
34547544883
-
-
R. Khare, S.L. Mielke, J.T. Paci, S. Zhang, G.C. Schatz, T. Belytschko, Two quantum mechanical/molecular mechanical coupling schemes appropriate for fracture mechanics studies, AIAA 2007-2171, 2007.
-
R. Khare, S.L. Mielke, J.T. Paci, S. Zhang, G.C. Schatz, T. Belytschko, Two quantum mechanical/molecular mechanical coupling schemes appropriate for fracture mechanics studies, AIAA 2007-2171, 2007.
-
-
-
-
53
-
-
0003616871
-
-
John Wiley and Sons Ltd., Chichester, England
-
Belytschko T., Liu W.K., and Moran B. Nonlinear Finite Elements for Continua and Structures (2003), John Wiley and Sons Ltd., Chichester, England
-
(2003)
Nonlinear Finite Elements for Continua and Structures
-
-
Belytschko, T.1
Liu, W.K.2
Moran, B.3
-
54
-
-
48049119123
-
-
R. Khare, S.L. Mielke, J.T. Paci, G.C. Schatz, T. Belytschko, to be submitted.
-
R. Khare, S.L. Mielke, J.T. Paci, G.C. Schatz, T. Belytschko, to be submitted.
-
-
-
-
56
-
-
84988129057
-
Optimization of parameters for semi-empirical methods. I. Method
-
Stewart J.J.P. Optimization of parameters for semi-empirical methods. I. Method. J. Comput. Chem. 10 (1989) 209-220
-
(1989)
J. Comput. Chem.
, vol.10
, pp. 209-220
-
-
Stewart, J.J.P.1
-
58
-
-
20144375743
-
Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations
-
Zhang S., Mielke S.L., Khare R., Troya D., Ruoff R.S., Schatz G.C., and Belytschko T. Mechanics of defects in carbon nanotubes: Atomistic and multiscale simulations. Phys. Rev. B 71 (2005) 115403
-
(2005)
Phys. Rev. B
, vol.71
, pp. 115403
-
-
Zhang, S.1
Mielke, S.L.2
Khare, R.3
Troya, D.4
Ruoff, R.S.5
Schatz, G.C.6
Belytschko, T.7
-
59
-
-
0037017208
-
A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons
-
Brenner D.W., Shenderova O.A., Harrison J.A., Stuart S.J., Ni B., and Sinnott S.B. A second-generation reactive empirical bond order (REBO) potential energy expression for hydrocarbons. J. Phys.: Condens. Matter 14 (2002) 783-802
-
(2002)
J. Phys.: Condens. Matter
, vol.14
, pp. 783-802
-
-
Brenner, D.W.1
Shenderova, O.A.2
Harrison, J.A.3
Stuart, S.J.4
Ni, B.5
Sinnott, S.B.6
-
60
-
-
0000391925
-
Atomistic modeling of the fracture of polycrystalline diamond
-
Shenderova O.A., Brenner D.W., Omeltchenko A., Su X., and Yang L.H. Atomistic modeling of the fracture of polycrystalline diamond. Phys. Rev. B 61 (2000) 3877-3888
-
(2000)
Phys. Rev. B
, vol.61
, pp. 3877-3888
-
-
Shenderova, O.A.1
Brenner, D.W.2
Omeltchenko, A.3
Su, X.4
Yang, L.H.5
-
61
-
-
84988747587
-
Formation of ion-irradiation-induced atomic-scale defects on walls of carbon nanotubes
-
Krasheninnikov A.V., Nordlund K., Sirvio M., Salonen E., and Keinonen J. Formation of ion-irradiation-induced atomic-scale defects on walls of carbon nanotubes. Phys. Rev. B 63 (2001) 245405
-
(2001)
Phys. Rev. B
, vol.63
, pp. 245405
-
-
Krasheninnikov, A.V.1
Nordlund, K.2
Sirvio, M.3
Salonen, E.4
Keinonen, J.5
-
62
-
-
0037610831
-
Materials become insensitive to flaws at nanoscale: lessons from nature
-
Gao H.J., Ji B.H., Jager I.L., Arzt E., and Fratzl P. Materials become insensitive to flaws at nanoscale: lessons from nature. Proc. Natl. Acad. Sci. USA 100 (2003) 5597-5600
-
(2003)
Proc. Natl. Acad. Sci. USA
, vol.100
, pp. 5597-5600
-
-
Gao, H.J.1
Ji, B.H.2
Jager, I.L.3
Arzt, E.4
Fratzl, P.5
|