Free Access
Volume 41, Number 2, March-April 2007
Special issue on Molecular Modelling
Page(s) 427 - 445
Published online 16 June 2007
  1. S.S. Alexandre, E. Artacho, J.M. Soler and H. Chacham, Small polarons in dry DNA. Phys. Rev. Lett. 91 (2003) 108105. [CrossRef] [PubMed]
  2. C. Ashman, C. Först, K. Schwarz and P. Blöchl, First-principles calculations of strontium on Si(001). Phys. Rev. B 69 (2004) 075309. [CrossRef]
  3. P.G. Bolhuis, D. Chandler, C. Dellago and P.L. Geissler, Transition path sampling: Throwing ropes over rough mountain passes, in the dark. Annu. Rev. Phys. Chem. 53 (2002) 291–318. [CrossRef] [PubMed]
  4. M. Born, On the stability of crystal lattices. I. Proc. Cambridge Philos. Soc. 36 (1940) 160. [CrossRef] [MathSciNet]
  5. M. Born and K. Huang, Dynamical Theory of Crystal Lattices . Clarendon, Oxford (1956).
  6. J.Q. Broughton, F.F. Abraham, N. Bernstein and E. Kaxiras, Concurrent coupling of length scales: Methodology and application. Phys. Rev. B 60 (1999) 2391–2403. [CrossRef]
  7. M.J. Buehler, F.F. Abraham and H.J. Gao, Hyperelasticity governs dynamic fracture at a critical length scale. Nature 426 (2003) 141–146. [CrossRef] [PubMed]
  8. W. Cai, V.V. Bulatov, J. Chang, J. Li and S. Yip, Dislocation core effects on mobility, in Dislocations in Solids, Vol. 12, Chap. 64, F.R.N. Nabarro and J.P. Hirth Eds., Elsevier, Amsterdam (2004) 1–80.
  9. G.H. Campbell, S.M. Foiles, H.C. Huang, D.A. Hughes, W.E. King, D.H. Lassila, D.J. Nikkel, T.D. De la Rubia, J.Y. Shu and V.P. Smyshlyaev, Multi-scale modeling of polycrystal plasticity: A workshop report. Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. 251 (1998) 1–22.
  10. E. Clementi, Global scientific and engineering simulations on scalar, vector and parallel lcap-type supercomputers. Philos. Trans. R. Soc. Lond. Ser. A-Math. Phys. Eng. Sci. 326 (1988) 445–470. [CrossRef]
  11. T.D. De la Rubia and V.V. Bulatov, Materials research by means of multiscale computer simulation. Mrs Bull. 26 (2001) 169–175. [CrossRef]
  12. W. E and B. Engquist, The heterogeneous multiscale methods. Comm. Math. Sci. 1 (2003) 87–132.
  13. W. E and B. Engquist, Multiscale modeling and computation. Notices AMS 50 (2003) 1062–1070.
  14. W.N. E, W.Q. Ren and E. Vanden-Eijnden, String method for the study of rare events. Phys. Rev. B 66 (2002) 052301.
  15. R.G. Endres, D.L. Cox and R.R. Singh, The quest for high-conductance DNA. Rev. Mod. Phys. 76 (2004) 195–214. [NASA ADS] [CrossRef] [EDP Sciences] [MathSciNet] [PubMed]
  16. C. Först, C. Ashman, K. Schwarz and P. Blöchl, The interface between silicon and a high-k oxide. Nature 427 (2004) 53. [CrossRef] [PubMed]
  17. C. Först, K. Schwarz and P. Blöchl, Structural and electronic properties of the interface between the high-k oxide LaAlO3 and Si(001). Phys. Rev. Lett. 95 (2005) 137602. [CrossRef] [PubMed]
  18. M.J. Frisch et al. Gaussian 03 . Gaussian, Inc. (2003).
  19. A. Gouldstone, H.J. Koh, K.Y. Zeng, A.E. Giannakopoulos and S. Suresh, Discrete and continuous deformation during nanoindentation of thin films. Acta Mater. 48 (2000) 2277–2295. [CrossRef]
  20. A.J. Heeger, S. Kivelson, J.R. Schrieffer and W.-P. Su, Solitons in conducting polymers. Rev. Mod. Phys. 60 (1988) 781–851. [CrossRef]
  21. R. Hill, Acceleration waves in solids. J. Mech. Phys. Solids 10 (1962) 1–16. [CrossRef] [MathSciNet]
  22. International technology roadmap for semiconductors (2003). Available at
  23. H. Jonsson, G. Mills and K.W. Jacobsen, Nudged elastic band method for finding minimum energy paths of transitions, in Classical and Quantum Dynamics in Condensed Phase Simulations, B.J. Berne, G. Ciccotti and D.F. Coker Eds., World Scientific (1998) 385–404.
  24. H. Jónsson, G. Mills and K.W. Jacobsen, Nudged elastic band method for finding minimum energy paths of transitions, in Classical and Quantum Dynamics in Condensed Phase Simulations, Chap. 16, B.J. Berne, G. Ciccotti and D.F. Coker. Eds., World Scientific (1998) 385–404.
  25. E. Kaxiras and S. Yip, Modelling and simulation of solids – Editorial overview. Curr. Opin. Solid State Mat. Sci. 3 (1998) 523–525. [CrossRef]
  26. A.E. Leanhardt, T.A. Pasquini, M. Saba, A. Schirotzek, Y. Shin, D. Kielpinski, D.E. Pritchard and W. Ketterle, Cooling bose-einstein condensates below 500 picokelvin. Science 301 (2003) 1513–1515. [CrossRef] [PubMed]
  27. J. Li, K.J.V. Vliet, T. Zhu, S. Yip and S. Suresh, Atomistic mechanisms governing elastic limit and incipient plasticity in crystals. Nature 418 (2002) 307–310. [CrossRef] [PubMed]
  28. J. Li, T. Zhu, S. Yip, K.J.V. Vliet and S. Suresh, Elastic criterion for dislocation nucleation. Mater. Sci. Eng. A-Struct. Mater. Prop. Microstruct. Process. 365 (2004) 25–30.
  29. M.J. Lii, X.F. Chen, Y. Katz and W.W. Gerberich, Dislocation modeling and acoustic-emission observation of alternating ductile/brittle events in Fe-3wt% Si crystals. Acta Metall. Mater. 38 (1990) 2435. [CrossRef]
  30. X. Lin, J. Li and S. Yip, Controlling bending and twisting of conjugated polymers via solitons. Phys. Rev. Lett. 95 (2005) 198303. [CrossRef] [PubMed]
  31. X. Lin, J. Li, E. Smela and S. Yip, Polaron-induced conformation change of a single polypyrrole chain: An intrinsic actuation mechanism. Int. J. Quant. Chem. 102 (2005) 980–985. [CrossRef]
  32. X. Lin, J. Li, C. Foerst and S. Yip, Multiple self-localized electronic states in trans-polyacetylene. Proc. Natl. Acad. Sci. 103 (2006) 8943–8946. [CrossRef]
  33. W.A. Little, Possibility of synthesizing an organic superconductor. Phys. Rev. 134 (1964) A1416–A1424. [CrossRef]
  34. G. Lu and E. Kaxiras, Overview of multiscale simulation of materials, in Handbook of Theoretical and Computational Nanotechnology, Vol. X, M. Rieth and W. Schommers Eds., American Scientific Publ. (2005) 1–33.
  35. G. Lu, E.B. Tadmor and E. Kaxiras, From electrons to finite elements: A concurrent multiscale approach for metals. Phys. Rev. B 73 (2006) 024108. [CrossRef]
  36. A.G. MacDiarmid, “Synthetic metals”: A novel role for organic polymers. Rev. Mod. Phys. 73 (2001) 701–712. [CrossRef]
  37. R. McKee, F. Walker and M. Chisholm, Crystalline oxides on silicon: the first five monolayers. Phys. Rev. Lett. 81 (1998) 3014. [CrossRef]
  38. T.A. Michalske and S.W. Freiman, A molecular interpretation of stress-corrosion in silica. Nature 295 (1982) 511–512. [CrossRef]
  39. Y. Mishin, M.J. Mehl, D.A. Papaconstantopoulos, A.F. Voter and J.D. Kress, Structural stability and lattice defects in copper: Ab initio, tight-binding and embedded-atom calculations. Phys. Rev. B 6322 (2001) 224106. [CrossRef]
  40. J.W. Morris and C.R. Krenn, The internal stability of an elastic solid. Philos. Mag. A 80 (2000) 2827–2840. [CrossRef]
  41. S. Ogata, J. Li, N. Hirosaki, Y. Shibutani and S. Yip, Ideal shear strain of metals and ceramics. Phys. Rev. B 70 (2004) 104104. [CrossRef]
  42. M. Ortiz and R. Phillips, Nanomechanics of defects in solids. Advan. Appl. Mech. 36 (1999) 1–79. [CrossRef]
  43. R.E. Peierls, Quantum Theory of Solids . The International series of monographs on physics. Oxford University Press, New York (1955).
  44. R. Phillips, Multiscale modeling in the mechanics of materials. Curr. Opin. Solid State Mat. Sci. 3 (1998) 526–532. [CrossRef]
  45. J.R. Rice, in Theoretical and Applied Mechanics, Vol. 1., W.T. Koiter Ed., North-Holland, Amsterdam (1976) 207.
  46. S. Roth and D. Carroll, One-Dimensional Metals . Wiley-VCH, Weinheim, 2nd edn. (2004).
  47. R.E. Rudd and J.Q. Broughton, Coarse-grained molecular dynamics and the atomic limit of finite elements. Phys. Rev. B 58 (1998) R5893–R5896. [CrossRef]
  48. J.J.P. Stewart, MOPAC 2002 Manual . Fujitsu Ltd., Tokyo (2002).
  49. F.H. Stillinger and T.A. Weber, Computer-simulation of local order in condensed phases of silicon. Phys. Rev. B 31 (1985) 5262–5271. [CrossRef]
  50. W.P. Su, J.R. Schrieffer and A.J. Heeger, Solitons in polyacetylene. Phys. Rev. Lett. 42 (1979) 1698–1701. [CrossRef]
  51. E.B. Tadmor, M. Ortiz and R. Phillips, Quasicontinuum analysis of defects in solids. Philos. Mag. A-Phys. Condens. Matter Struct. Defect Mech. Prop. 73 (1996) 1529–1563.
  52. K.J.V. Vliet, J. Li, T. Zhu, S. Yip and S. Suresh, Quantifying the early stages of plasticity through nanoscale experiments and simulations. Phys. Rev. B 67 (2003) 104105. [CrossRef]
  53. D.C. Wallace, Thermodynamics of Crystals . Wiley, New York (1972).
  54. J.H. Wang, J. Li, S. Yip, S. Phillpot and D. Wolf, Mechanical instabilities of homogeneous crystals. Phys. Rev. B 52 (1995) 12627–12635. [CrossRef]
  55. J.H. Wang, J. Li, S. Yip, D. Wolf and S. Phillpot, Unifying two criteria of Born: Elastic instability and melting of homogeneous crystals. Physica A 240 (1997) 396–403. [CrossRef]
  56. S.M. Wiederhorn, Fracture surface energy of glass. J. Am. Ceram. Soc. 52 (1969) 99–105. [CrossRef]
  57. S. Yip Ed., Handbook of Materials Modeling . Springer, Dordrecht (2005).
  58. Y. Yu, M. Nakano and T. Ikeda, Directed bending of a polymer film by light. Nature 425 (2003) 145. [CrossRef] [PubMed]
  59. Z. Zhou and B. Joos, Stability criteria for homogeneously stressed materials and the calculation of elastic constants. Phys. Rev. B 54 (1996) 3841–3850. [CrossRef]
  60. T. Zhu, J. Li and S. Yip, Atomistic study of dislocation loop emission from a crack tip. Phys. Rev. Lett. 93 (2004) 025503. [CrossRef] [PubMed]
  61. T. Zhu, J. Li and S. Yip, Atomistic configurations and energetics of crack extension in silicon. Phys. Rev. Lett. 93 (2004) 205504. [CrossRef] [PubMed]

Current usage metrics show cumulative count of Article Views (full-text article views including HTML views, PDF and ePub downloads, according to the available data) and Abstracts Views on Vision4Press platform.

Data correspond to usage on the plateform after 2015. The current usage metrics is available 48-96 hours after online publication and is updated daily on week days.

Initial download of the metrics may take a while.

Recommended for you