Computational Materials Chemistry at the Nanoscale
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Diamond and Carbon-based Materials Research · Carbon Nanotubes in Composites · Force Microscopy Techniques and Applications
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (100+)
Show source-provided references
1. W.A. Goddard III, T.H. Dunning Jr., W.J. Hunt, and P.J. Hay: Accts. Chem. Res. 6(1973): 368.10.1021/ar50071a002 ↗
2. D.J. Tannor, B. Marten, R. Murphy, R.A. Friesner, D. Sitkoff, A. Nicholls, M. Ringnalda, W.A. Goddard III, and B. Honig: J. Am. Chem. Soc. 116(1994): 11875.10.1021/ja00105a030 ↗
3. B.H. Greeley, T.V. Russo, D.T. Mainz, R.A. Friesner, J.-M. Langlois, W.A. Goddard III, R.E. Donnelly, and M.N. Ringnalda: J. Chem. Phys. 101(1994): 4028.10.1063/1.467520 ↗
4. X.J. Chen. J.-M. Langlois, and W.A. Goddard: Phys. Rev. B 52 (1995): 2348.10.1103/PhysRevB.52.2348 ↗
5. S. Dasgupta, T. Yamasaki, and W.A. Goddard III: J. Chem. Phys. 104(1996): 2898.10.1063/1.471112 ↗
6. N. Karasawa, S. Dasgupta, and W.A. Goddard III: J. Phys. Chem. 95(1990): 2260.10.1021/j100159a031 ↗
7. S. Dasgupta, W.B. Hammond, and W.A. Goddard III: J. Am. Chem. Soc. 118(1996): 12291–12301.10.1021/ja944125d ↗
8. N. Karasawa and W.A. Goddard III: Macromolecules 28(1995): 6765.10.1021/ma00124a010 ↗
9. N. Karasawa and W.A. Goddard III: Macromolecules 25(1992): 7268.10.1021/ma00052a031 ↗
10. S. Dasgupta, K.A. Brameld, C.F. Fan, and W.A. Goddard III: Spect. Acta. A 53(1997): 1347–1363.10.1016/S1386-1425(97)00035-8 ↗
11. S. Dasgupta, K.A. Smith, and W.A. Goddard III: J. Phys. Chem. 97(1993): 10891.10.1021/j100144a001 ↗
12. C.B. Musgrave, S. Dasgupta, and W.A. Goddard III: J. Phys. Chem. 99(1995): 13321.10.1021/j100036a004 ↗
13. C.B. Musgrave, S.J. Harris, and W.A. Goddard III: Chem. Phys. Lett. 247(1995): 359.
14. M. McAdon and W.A. Goddard III: J. Phys. Chem. 91(1987): 2607.10.1021/j100294a032 ↗
15. M. Li and W.A. Goddard III: J. Chem. Phys. 98(1993): 7995.10.1063/1.464553 ↗
16. S.L. Mayo, B.D. Olafson, and W.A. Goddard III: J. Phys. Chem. 94(1990): 8897.10.1021/j100389a010 ↗
17. A.K. Rappé, C.J. Casewit, K.S. Colwell, W.A. Goddard III, and W.M. Skiff: J. Am. Chem. Soc. 114(1992): 10024.10.1021/ja00051a040 ↗
18. Y. Kimura, T. Çğgın, Y. Qi, and W.A. Goddard III: Phys. Rev. B, submitted.
19. T. Çğgın, E. Demiralp, and W.A. Goddard III: MRS Symp. Proc. Vol. 492(1998): 287–92.
20. E. Demiralp, T. Çğgın, N.T. Huff, and W.A. Goddard III: Proceedings of XVIII International Congress on Glass, Eds. M.K. Choudhary, N.T. Huff, C.H. Drummond III, pp. 11–15, July 5–10, 1998, San Fransisco, USA.
21. E. Demiralp, T.Çğgın, and W.A. Goddard III: 'MS-Q Force Fields for Ceramis', Phys. Rev. Lett., submitted.
22. J.W. Che, T. Çğgın, and W.A. Goddard III: 'Generalized Exdended Empirical Bond-Order Potentials with Long Range Interactions,' Theo. Chem. Acc., in press.
23. T. Çğgın and J.R. Ray: Phys. Rev. A 37(1988): 247; T. Çğgın and J.R. Ray: Phys. Rev. A 37 (1988): 4510.10.1103/PhysRevA.37.247 ↗
24. T. Çğgın and J.R. Ray: Phys. Rev. B 37, 699(1988); T. Q¸ğgın and J.R. Ray: Phys. Rev. B 38 7940 (1988); T. Q¸ğgın and B.M. Pettitt: Phys. Rev. B 39 (1989): 12484.10.1103/PhysRevB.37.699 ↗
25. T. Çğgın and B.M. Pettitt: Mol. Phys. 72(1991): 111; T. Çğgın and B.M. Pettitt: Mol. Simul. 5 (1991): 1.
26. T. Çğgın (1993) in 'Computer aided innovation of new materials II' pp. 255–259, Eds. M. Doyama, J. Kihara, M. Tanaka, and R. Yamamoto.
27. N. Karasawa and W.A. Goddard III: J. Phys. Chem. 93(1989): 7320.10.1021/j100358a012 ↗
28. Z.M. Chen, T. Çğgın, and W.A. Goddard, III: J. Comp. Chem. 18(1997): 1365–70.10.1002/(SICI)1096-987X(199708)18:11<1365::AID-JCC4>3.0.CO;2-J ↗
29. H.Q. Ding, N. Karasawa, and W.A. Goddard III: J. Chem. Phys. 97(1992): 4309.10.1063/1.463935 ↗
30. K.T. Lim, S. Brunett, M. Iotov, R.B. McClurg, N. Vaidehi, S. Dasgupta, S. Taylor, and W.A. Goddard III: J. Comp. Chem. 18(1997): 501–521.10.1002/(SICI)1096-987X(199703)18:4<501::AID-JCC5>3.0.CO;2-X ↗
31. M. Iotov, S. Keshihara, S.D. Dasgupta, and W.A. Goddard III: 'Diffusion of Gases in Polymers', to be submitted; M. Iotov, Ph.D. Thesis, California Institute of Technology, December 1997.
32. P. Miklis, T. Çğgın, and W.A. Goddard III: J. Am. Chem. Soc.119 (1997): 7458.10.1021/ja964230i ↗
33. H. Ding, N. Karasawa, and W.A. Goddard III: Chem. Phys. Lett. 196 (1992): 6.10.1016/0009-2614(92)85920-6 ↗
34. A.M. Mathiowetz, A. Jain, N. Karasawa, and W.A. Goddard III: Proteins 20(1994): 227.10.1002/prot.340200304 ↗
35. N. Vaidehi, A. Jain, and W.A. Goddard III: J. Phys. Chem. 100 (1996): 10508.10.1021/jp953043o ↗
36. A. Fijany, T. Çğgın, A. J-Botero, and W.A. Goddard III: Adv. Eng. Software 29(1998): 441.10.1016/S0965-9978(98)00053-2 ↗
37. A. Fijany, A. J-Botero, and T. Çğgın, in Parallel Computing: Fundamentals Applications and New Directions, Eds. D'Hollander, G. Joubert, F. Peters, and U. Trottenberg, pp. 505–511 (1998).
38. G. Gao, M. Iotov, T. Çğgın, and W.A. Goddard III: 'MPSim97: Massively Parallel molecular dynamics Simulation program,' in preparation.
39. T. Çğgın, N. Karasawa, S. Dasgupta, and W.A. Goddard III: Mat. Res. Soc. Symp. Proc. (1992): 278.10.1557/PROC-278-61 ↗
40. T.Çğgın, W.A. Goddard II, and M.L. Ary: Comp. Polymer Sci. 1(1991): 241.
41. Yue Qi, T. Çğgın, Y. Kimura, and W.A. Goddard III: 'Shear Viscosity of a Liquid Metal Alloy from NEMD: Au-Cu,' Phys. Rev. E, submitted.
42. J. Che, T. Çğgın and W.A. Goddard, III: 'Thermal conductivity of diamond from NEMD,' in preparation.
43. T.Çğgın, P. Miklis, and W.A. Goddard III: 'Effect of molecular topology on the shear viscosity: linear, star and hyperbranched alkanes,' in preparation.
44. T. Çğgın, J. Che, M.N. Gardos, and W.A. Goddard III: 'Molecular Dynamics Simulation of friction and wear in diamond application to MEMS and NEMS devices,' unpublished.
45. Y. Zhou, T. Çğgın, and W.A. Goddard III: 'Shear stability and friction between lubricants and SAM model of wear inhibitors on iron oxide,' in preparation.
46. Y. Qi, T. Çğgın, and W.A. Goddard III: 'Glass formation and Crystallization in Ni: Cu and Cu:Ag alloys' submitted (1998).
47. G. Dereli, T. Çğgın, M. Uludğgan, and M. Tomak: Phil. Mag. Lett. 75 (1997): 83–102.10.1080/095008397179633 ↗
48. T.Çğgın, G. Dereli, M. Uludğgan, and M.Tomak, 'Thermal and Mechanical properties of some fcc transition metals and their alloys,' Phys. Rev. B (1998) submitted.10.1016/S0010-4655(06)70026-1 ↗
49. N.T. Huff, E. Demiralp, T. Çğgın, and W.A. Goddard III: Proceedings of XVIII International Congress on Glass, Eds. M.K. Choudhary, N.T. Huff, C.H. Drummond III, pp. 61–66, July 5–10, 1998, San Fransisco, USA; N.T. Huff, E. Demiralp, T. Çğgın, and W.A. Goddard III, 'Molecular dynamics simulations of vitreous silica structures,' J. Non Cryst. Solids, submitted.
50. E. Demiralp, Y. Qi, T. Çğgın, and W.A. Goddard III: in preparation.
51. A. Strachan, T. Çğgın, E. Demiralp, and W.A. Goddard III: 'Phase diagram of MgO from DFT and Molecular Dynamics,' in preparation.
52. O. Kitao, E. Demiralp, T. Çğgın, S. Dasgupta, M. Mikami, K. Tanabe, S. Ono, and W.A. Goddard III: Comp. Mater. Sci. in press.
53. J.K. Norskov: Phys. Rev. B 26(1982): 2875.10.1103/PhysRevB.26.2875 ↗
54. M.S. Daw and M.I. Baskes: Phys. Rev. B 29(1984): 6443.10.1103/PhysRevB.29.6443 ↗
55. M.W. Finnis and J.E. Sinclair: Phil. Mag. A 50(1984): 45.10.1080/01418618408244210 ↗
56. A.P. Sutton and J. Chen: Phil. Mag. Lett. 61(1990): 139.10.1080/09500839008206493 ↗
57. R.E. Cohen, I.I. Mazin, and D.G. Isaac: Science 275(1997): 654.10.1126/science.275.5300.654 ↗
58. L. Strixrude, R.E. Cohen, R. Yu, and H. Krauker: Am. Mineral. 81(1996): 1293.
59. F. Liu, S.H. Garofalini, D. Kingsmith, and D. Vanderbilt: Phys. Rev. 49 (1994): 12528.10.1103/PhysRevB.49.12528 ↗
60. L.V.Woodcock, C.A. Angell, and P. Cheeseman: J. Chem. Phys. 65 (1976): 1565.10.1063/1.433213 ↗
61. B.P. Fueston and S.H. Garofalini: J. Chem. Phys. 89 (1988): 5818.10.1063/1.455531 ↗
62. S. Tsuneyuki, H. Aoki, M. Tsukada, and Y. Matsui: Phys. Rev. Lett. 61 (1988): 869.10.1103/PhysRevLett.61.869 ↗
63. H. Ogawa and Y.Waseda: Science Reports of The Research Institutes Tohoku University Series A Physics Chemistry and Metallurgy 36 (1991): 20.
64. A.K. Rappé and W.A. Goddard III: J. Phys. Chem. 95 (1991): 3358.10.1021/j100161a070 ↗
65. G.C. Abel: Phys. Rev. B 31 (1985): 6184.10.1103/PhysRevB.31.6184 ↗
66. J. Tersoff: Phys. Rev. Lett. 56 (1986): 632.10.1103/PhysRevLett.56.632 ↗
67. J. Tersoff: Phys. Rev. B 37 (1988): 6991.10.1103/PhysRevB.37.6991 ↗
68. D.W. Brenner: Phys. Rev. B 42 (1990): 9458.10.1103/PhysRevB.42.9458 ↗
69. J. Tersoff and R.S. Ruoff: Phys. Rev. Lett. 73 (1994): 676–679.10.1103/PhysRevLett.73.676 ↗
70. R.S. Ruoff, J. Tersoff, D.C. Lorents, S. Subramoney, and B. Chan: Nature 364 (1993): 514–516.10.1038/364514a0 ↗
71. S. Iijima: Nature 354 (1991): 56–58.10.1038/354056a0 ↗
72. S. Iijima, C. Brabec, A. Maiti, and J. Bernholc: J. Chem. Phys. 104 (1996): 2089–2092.10.1063/1.470966 ↗
73. D.S. Bethune, C.H. Kiang, M.S. Devries, G. Gorman, R. Savoy, J. Vazquez, and R. Beyers: Nature 363 (1996): 605–607.10.1038/363605a0 ↗
74. A. Thess, R. Lee, P. Nikolaev, H. Dai, P. Petit, J. Robert, C. Xu, Y.H. Lee, S.G. Kim, A.G. Rinzler, D.T. Colbert, G.E. Scuseria, D. Tomanek, J.E. Fisher, and R.E. Smalley: Science 273 (1996): 483–487.10.1126/science.273.5274.483 ↗
75. Y.A. Krotov, D.H. Lee, and S.G. Louie: Phys. Rev. Lett. 78 (1997): 4245–4248.10.1103/PhysRevLett.78.4245 ↗
76. S. Ihara and S. Itoh: Surf. Rev. Lett. 3, (1996): 827–834.10.1142/S0218625X96001492 ↗
77. N.G. Chopra, L.X. Benedict, V.H. Crespi, M.L. Cohen, S.G. Louie, and A. Zettl: Nature 377 (1996): 135–138.10.1038/377135a0 ↗
78. M. Menon, E. Richter, and K.R. Subbaswamy: J. Chem. Phys. 104 (1996): 5875–5882.10.1063/1.471319 ↗
79. N. Hamada, S. Sawada, and A. Oshiyama: Phys. Rev. Lett. 78 (1992): 1579–1581.10.1103/PhysRevLett.68.1579 ↗
80. R. Saito, M. Fujita, G. Dresselhaus, and M.S. Dresselhaus: Appl. Phys. Lett. 60 (1992): 2204–2206.10.1063/1.107080 ↗
81. X. Blase, L.X. Benedict, E.L. Shirley, and S.G. Louie: Phys. Rev. Lett. 72 (1994): 1878–1881.10.1103/PhysRevLett.72.1878 ↗
82. B.I. Yakobson, M.P. Campbell, C.J. Brabec, and J. Bernholc: Comp. Mater. Sci. 8(5) (1997): 341–348.10.1016/S0927-0256(97)00047-5 ↗
83. E. Richter and K.R. Subbaswamy: Phys. Rev. Lett. 79 (1997): 2738–41.10.1103/PhysRevLett.79.2738 ↗
84. S. Iijima, C. Brabec, A. Maiti, and J. Bernholc:J. Chem. Phys. 104 (1996): 2089–2092.10.1063/1.470966 ↗
85. A.M. Rao, E. Richter, S. Bandow, B. Chase, P.C. Eklund, K.A. Williams, S. Fang, K.R. Subbaswamy, M. Menon, A. Thess, R.E. Smalley, G. Dresselhaus, and M.S. Dresselhaus: Science 275 (1997): 187–191.10.1126/science.275.5297.187 ↗
86. H. Chang, W.C. Ermler, and R.M. Pitzer: J. Phys. Chem. 95 (1991): 9288.10.1021/j100176a047 ↗
87. C.-H. Kiang and W.A. Goddard III: Phys. Rev. Lett. 76, (1996): 2515.10.1103/PhysRevLett.76.2515 ↗
88. S. Iijima and T. Ichihashi: Nature, 363 (1993): 603–605.10.1038/363603a0 ↗
89. A. Mansour, S.E. Shnatterly, and J.J. Risko: Phys. Rev. Lett. 58 (1986): 614.10.1103/PhysRevLett.58.614 ↗
90. M.S. Dresselhaus and G. Dresselhaus: Advances in Physics 30 (1981): 139.10.1080/00018738100101367 ↗
91. B.J. Garrison and D. Srivastava: Annu. Rev. Phys. Chem. 46(1995): 373.10.1146/annurev.pc.46.100195.002105 ↗
92. B.J. Garrison, E.J. Dawnkaski, D. Srivastava, and D.W. Brenner: Science 255 (1992): 835.10.1126/science.255.5046.835 ↗
93. D.R. Alfonso, S.E. Ulloa, and D.W. Brenner: Phys. Rev. B 49 (1994): 4948.10.1103/PhysRevB.49.4948 ↗
94. J. Peploski, D.L. Thompson, and L.M. Rapp: J. Phys. Chem. 96 (1992): 8538.10.1021/j100200a060 ↗
95. X. Chang, M.D. Perry, J. Peploski, D.L. Thompson, and L.M. Rapp: J. Phys. Chem. 99 (1993): 4748.10.1063/1.466046 ↗
96. M.D. Perry and L.M. Rapp: J. Phys. Chem. 98 (1994): 4375.10.1021/j100067a027 ↗
97. R.C. Mowrey, D.W. Brenner, B.I. Dunlap, J.W. Mintmire, and C.T. White: J. Phys. Chem. 95 (1991): 7138.10.1021/j100172a011 ↗
98. D.H. Robertson, D.W. Brenner, and J.W. Mintmire: Phys. Rev. B 45 (1992): 12592.10.1103/PhysRevB.45.12592 ↗
99. D.W. Brenner, J.A. Harrison, C.T. White, and R.J. Colton: Thin Solid Films 206 (1991): 220.10.1016/0040-6090(91)90425-W ↗
100. J.A. Harrison, C.T. White, R.J. Colton, and D.W. Brenner: J. Phys. Chem. 97(1993): 6573.10.1021/j100127a001 ↗