CACS - Publications

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    2017

  1. Picosecond amorphization of SiO2 stishovite under tension
    M. Misawa, E. Ryuo, K. Yoshida, R. K. Kalia, A. Nakano, N. Nishiyama, F. Shimojo, P. Vashishta, and F. Wakai
    Science Advances 3, e1602339: 1-7  (2017)
  2. 2016

  3. Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: an ab initio molecular dynamics study
    K. Shimamura, T. Hakamata, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Chemical Physics 145, 224503: 1-19  (2016)
  4. Anisotropic mechanochemistry of energetic van der Waals crystallites: an ab initio nanocollider study
    Y. Li, R. K. Kalia, M. Misawa, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta
    Nanoscale 8, 9714-9720  (2016)
  5. Order-invariant real number summation: circumventing accuracy loss for multimillion summands on multiple parallel architectures
    P. E. Small, R. K. Kalia, A. Nakano, and P. Vashishta
    Proceedings of International Parallel and Distributed Processing Symposium IPDPS 2016, 152-160  (2016)
  6. Nanocarbon synthesis by high-temperature oxidation of nanoparticles
    K. Nomura, R. K. Kalia, Y. Li, A. Nakano, P. Rajak, C. Sheng, K. Shimamura, F. Shimojo, and P. Vashishta
    Scientific Reports 6, 24109: 1-7  (2016)
  7. Crystalline anisotropy of shock-induced phenomena: omni-directional multiscale shock technique
    K. Shimamura, M. Misawa, S. Ohmura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 108, 071901: 1-5  (2016)
  8. The nature of free-carrier transport in organometal halide perovskites
    T. Hakamata, K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Scientific Reports 5, 19599: 1-6  (2016)
  9. 2015

  10. Vibrational and thermodynamic properties of 1,3,5-triamino-2,4,6-trinitrobenzene (TATB): comparison of exchange-correlation functionals in density functional theory
    Z. Wu, W. Mou, R. K. Kalia, A. Nakano, and P. Vashishta
    International Journal of Energetic Materials and Chemical Propulsion 14, 519–547  (2015)
  11. A crossover in anisotropic nanomechanochemistry of van der Waals crystals
    K. Shimamura, M. Misawa, Y. Li, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Applied Physics Letters 107, 231903: 1-5  (2015)
  12. Quantum molecular dynamics in the post-petaflop/s era
    N. A. Romero, A. Nakano, K. Riley, F. Shimojo, R. K. Kalia, P. Vashishta, and P. C. Messina
    IEEE Computer 48(11), 33-41  (2015)
  13. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations
    K. Nomura, P. E. Small, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 192, 91-96  (2015)
  14. Oxidation dynamics of aluminum nanorods
    Y. Li, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 106, 083101: 1-5  (2015)
  15. Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures
    E. Brown, C. Sheng, K. Shimamura, F. Shimojo, and A. Nakano
    Journal of Applied Physics 117, 054307: 1-8  (2015)
  16. 2014

  17. Twin superlattice-induced large surface recombination velocity in GaAs nanostructures
    C. Sheng, E. Brown, F. Shimojo, and A. Nakano
    Applied Physics Letters 105, 231602: 1-5  (2014)
  18. Metascalable quantum molecular dynamics simulations of hydrogen-on-demand
    K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, K. Shimamura, F. Shimojo, M. Kunaseth, P. C. Messina, and N. A. Romero
    Proceedings of Supercomputing SC14, 661-673  (2014)
  19. Multistage reaction pathways in detonating high explosives
    Y. Li, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    Applied Physics Letters 105, 204103: 1-5  (2014)
  20. Universal stretched exponential relaxation in nanoconfined water
    A. Shekhar, R. K. Kalia, A. Nakano, P. Vashishta, C. K. Alm, and A. Malthe-Sorenssen
    Applied Physics Letters 105, 161907: 1-4  (2014)
  21. Small interfering ribonucleic acid induces liquid-to-ripple phase transformation in a phospholipid membrane
    A. Choubey, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 105, 113702: 1-4  (2014)
  22. Hydrogen-on-demand using metallic alloy nanoparticles in water
    K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    Nano Letters 14, 4090-4096  (2014)
  23. Rapid hydrogen production from water using aluminum nanoclusters: a quantum molecular dynamics simulation study
    P. Vashishta, F. Shimojo, S. Ohmura, K. Shimamura, W. Mou, R. K. Kalia, and Aiichiro Nakano
    Solid State Ionics 262, 908-910  (2014)
  24. Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: a molecular dynamics study
    R. Seymour, A. Hemeryck, K. Nomura, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letter 104, 141904: 1-4  (2014)
  25. A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations
    F. Shimojo, S. Hattori, R. K. Kalia, M. Kunaseth, W. Mou, A. Nakano, K. Nomura, S. Ohmura, P. Rajak, K. Shimamura, and P. Vashishta
    Journal of Chemical Physics 140, 18A529: 1-14  (2014)
  26. 2013

  27. A scalable parallel algorithm for dynamic range-limited n-tuple computation in many-body molecular dynamics simulation
    M. Kunaseth, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    Proceedings of Supercomputing SC13, ACM, New York, NY  (2013)
  28. Nanobubble collapse on a silica surface in water: Billion-atom reactive molecular dynamics simulations
    A. Shekhar, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 111, 184503: 1-5  (2013)
  29. Self-replicating twins in nanowires
    Z. Yuan and A. Nakano
    Nano Letters 13, 4925-4930  (2013)
  30. Scalability study of molecular dynamics simulation on Godson-T many-core architecture
    L. Peng, G. Tan, R. K. Kalia, A. Nakano, P. Vashishta, D Fan, H. Zhang, and F. Song
    Journal of Parallel and Distributed Computing 73, 1469-1482  (2013)
  31. Shock loading on AlN ceramics: a large scale molecular dynamics study
    P. S. Branicio, A. Nakano, R. K. Kalia, and P. Vashishta
    International Journal of Plasticity 51, 122-131  (2013)
  32. Size effect on the oxidation of aluminum nanoparticle: multimillion-atom reactive molecular dynamics simulations
    Y. Li, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 114, 134312: 1-10  (2013)
  33. Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics
    M. Kunaseth, D. F. Richards, J. N. Glosli, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Supercomputing 66, 406-430  (2013)
  34. Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate
    Z. Yuan, K. Shimamura, F. Shimojo, and A. Nakano
    Journal of Applied Physics 114, 074316: 1-7  (2013)
  35. Bonding and structure of ceramic-ceramic interfaces
    K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 111, 066103: 1-5  (2013)
  36. Effects of twins on the electronic properties of GaAs
    K. Shimamura, Z. Yuan, F. Shimojo, and A. Nakano
    Applied Physics Letters 103, 022105: 1-4  (2013)
  37. Cholesterol translocation in a phospholipid membrane
    A. Choubey, R. K. Kalia, N. Malmstadt, A. Nakano, and P. Vashishta
    Biophysical Journal 104, 2429-2436  (2013)
  38. Performance characteristics of hardware transactional memory for molecular dynamics application on BlueGene/Q: Toward efficient multithreading strategies for large-scale scientific applications (Best Paper Award of IEEE-PDSEC13)
    M. Kunaseth, D. F. Richards, J. N. Glosli, R. K. Kalia, A. Nakano, and P. Vashishta
    Proceedings of International Workshop on Parallel and Distributed Scientific and Engineering Computing  (2013)
  39. Collective oxidation behavior of aluminum nanoparticle aggregate
    A. Shekhar, W. Wang, R. Clark, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 102, 221904: 1-4  (2013)
  40. Nanoscopic mechanisms of singlet fission in amorphous molecular solid
    W. Mou, S. Hattori, P. Rajak, F. Shimojo, and A. Nakano
    Applied Physics Letters 102, 173301: 1-5  (2013)
  41. Interfacial design for reducing charge recombination in photovoltaics
    S. Hattori, W. Mou, P. Rajak, F. Shimojo, and A. Nakano
    Applied Physics Letters 102, 093302: 1-5  (2013)
  42. Large nonadiabatic quantum molecular dynamics simulations on parallel computers
    F. Shimojo, S. Ohmura, W. Mou, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 184, 1-8  (2013)
  43. 2012

  44. Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters
    H. Dursun, M. Kunaseth, K. Nomura, J. Chame, R. F. Lucas, C. Chen, M. Hall, R. K. Kalia, A. Nakano, P. Vashishta
    Journal of Supercomputing 62, 946-966  (2012)
  45. Memory-access optimization of parallel molecular dynamics simulation via dynamic data reordering
    M. Kunaseth, K. Nomura, H. Dursun, R. K. Kalia, A. Nakano, P. Vashishta
    Proceedings of the International Euro-Par Conference on Parallel Processing 7484, 781-792  (2012)
  46. Mechanochemistry of shock-induced nanobubble collapse near silica in water
    K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 101, 073108: 1-4  (2012)
  47. Ion dynamics at porous alumina surfaces
    S. Hattori, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    Applied Physics Letters 101, 063106: 1-4  (2012)
  48. Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface
    W. Mou, S. Ohmura, F. Shimojo, and A. Nakano
    Applied Physics Letters 100, 203306: 1-5  (2012)
  49. Enhanced charge transfer by phenyl groups at a rubrene/C60 interface
    W. Mou, S. Ohmura, S. Hattori, K. Nomura, F. Shimojo, and A. Nakano
    Journal of Chemical Physics 136, 184705: 1-6  (2012)
  50. A core/shell mechanism for stacking-fault generation in GaAs nanowires
    Z. Yuan, K. Nomura, and A. Nakano
    Applied Physics Letters 100, 163103: 1-3  (2012)
  51. Core/shell structural transformation and brittle-to-ductile transition in nanowires
    Z. Yuan, K. Nomura, and A. Nakano
    Applied Physics Letters 100, 153116: 1-5  (2012)
  52. 2011

  53. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water
    W. Mou, S. Ohmura, A. Hemeryck, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    AIP Advances 1, 042149: 1-13  (2011)
  54. Sulfur-impurity induced amorphization of nickel
    Z. Yuan, H.-P. Chen, W. Wang, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 110, 063501: 1-6  (2011)
  55. Defect migration and recombination in nanoindentation of silica glass
    K. Nomura, Y. Chen, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 99, 111906: 1-3  (2011)
  56. Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters
    L. Peng, M. Kunaseth, H. Dursun, K. Nomura, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Supercomputing 57, 20-33  (2011)
  57. Scalable data-privatization threading for hybrid MPI/OpenMP parallelization of molecular dynamics
    M. Kunaseth, D. F. Richards, J. N. Glosli, R. K. Kalia, A. Nakano, and P. Vashishta
    Proceeding of International Conference on Parallel and Distributed Processing Techniques and Applications  (2011)
  58. Reaction of aluminum clusters with water
    S. Ohmura, F. Shimojo, R. K. Kalia, M. Kunaseth, A. Nakano, and P. Vashishta
    Journal of Chemical Physics 134, 244702: 1-8  (2011)
  59. Vibrational and thermodynamic properties of β-HMX: a first-principles investigation
    Z. Wu, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Chemical Physics 134, 204509: 1-10  (2011)
  60. First-principles calculations of the structural and dynamic properties, and the equation of state of crystalline iodine oxides I2O4, I2O5, and I2O6
    Z. Wu, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Chemical Physics 134, 204501: 1-14  (2011)
  61. Atomistic mechanisms of rapid energy transport in light-harvesting molecules
    S. Ohmura, S. Koga, I. Akai, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 98, 113302: 1-3  (2011)
  62. Interaction potential for aluminum nitride: a molecular dynamics study of mechanical and thermal properties of crystalline and amorphous aluminum nitride
    P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino
    Journal of Applied Physics 109, 033514: 1-8  (2011)
  63. Poration of lipid bilayers by shock-induced nanobubble collapse
    A. Choubey, M. Vedadi, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 98, 023701: 1-3  (2011)
  64. 2010

  65. DNA sequencing via quantum mechanics and machine learning
    H. Yuen, F. Shimojo, K. J. Zhang, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    International Journal of Computational Science 4, 352-370  (2010)
  66. Nanoductility induced brittle fracture in shocked high performance ceramics
    P. S. Branicio, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 97, 111903: 1-3  (2010)
  67. Performance modeling, analysis, and optimization of cell-list based molecular dynamics
    M. Kunaseth, R. K. Kalia, A. Nakano, and P. Vashishta
    Proceeding of International Conference on Scientific Computing  (2010)
  68. Structure and dynamics of shock-induced nanobubble collapse in water
    M. Vedadi, A. Choubey, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, and A. C. T. van Duin
    Physical Review Letters 105, 014503: 1-4  (2010)
  69. Effects of oxide-shell structures on the dynamics of oxidation of Al nanoparticle
    W. Wang, R. Clark, A. Nakano, R. K. Kalia, and P. Vashishta
    Applied Physics Letters 96, 181906: 1-3  (2010)
  70. Embrittlement of metal by solute segregation-induced amorphization
    H. Chen,R. K. Kalia, E. Kaxiras, G. Lu, A. Nakano, K. Nomura, A. C. T. van Duin, P. Vashishta, and Z. Yuan
    Physical Review Letters 104, 155502: 1-4  (2010)
  71. Molecular dynamics simulations of rapid hydrogen production from water using aluminum clusters as catalyzers
    F. Shimojo, S. Ohmura, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 104, 126102: 1-4  (2010)
  72. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions
    F. Shimojo, Z. Wu, A. Nakano, R. K. Kalia, and P. Vashishta
    Journal of Chemical Physics 132, 094106: 1-8  (2010)
  73. 2009

  74. A scalable hierarchical parallelization framework for molecular dynamics simulation on multicore clusters
    L. Peng, M. Kunaseth, H. Dursun, K. Nomura, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta
    Proceeding of International Conference on Parallel and Distributed Processing Techniques and Applications  (2009)
  75. Fast reaction mechanism of a core (Al)-shell (Al2O3) nanoparticle in oxygen
    W. Wang, R. Clark, A. Nakano, R. K. Kalia, and P. Vashishta
    Applied Physics Letters 95, 261901: 1-3  (2009)
  76. Large spatiotemporal-scale material simulations on petaflops computers
    K. Nomura, W. Wang, R. K. Kalia, A. Nakano, P. Vashishta, and F. Shimojo
    Multiscale Simulation Methods in Molecular Sciences 42, 321-336  (2009)
  77. Interaction and coalescence of nanovoids and dynamic fracture in silica glass: multimillion-to-billion atom molecular dynamics simulations
    K. Nomura, Y. Chen, W. Wang, R. K. Kalia, A. Nakano, P. Vashishta and L. H. Yang
    Journal of Physics D: Applied Physics 42, 214011: 1-12  (2009)
  78. A multilevel parallelization framework for high-order stencil computations
    H. Dursun, K. Nomura, L. Peng, R. Seymour, W. Wang, R. K. Kalia, A. Nakano, P. Vashishta
    Proceedings of the 15th International Euro-Par Conference on Parallel Processing, pp.642-653  (2009)
  79. In-Core Optimization of High-order Stencil Computations
    H. Dursun, K. Nomura, W. Wang, M. Kunaseth, L. Peng, R. Seymour, R. K. Kalia, A. Nakano, P. Vashishta
    Proceedings of the International Conference on Parallel and Distributed Processing Techniques and Applications (PDPTA)  (2009)
  80. Application profiling on Cell-based clusters
    Hikmet Dursun, Kevin J. Barker, Darren J. Kerbyson, Scott Pakin
    Proceedings of IEEE International Parallel & Distributed Processing Symposium, pp.1-8  (2009)
  81. Enhanced reactivity of nanoenergetic materials: a first-principles molecular dynamics study based on divide-and-conquer density functional theory
    F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    Applied Physics Letters 95, 043114: 1-3  (2009)
  82. Void deformation and breakup in shearing silica glass
    Y. Chen, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 103, 035501  (2009)
  83. High-Order Stencil Computations on Multicore Clusters
    L. Peng, R. Seymour, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, A. Loddoch, M. Netzband, W. R. Volz, C. C. Wong
    Proceedings of IEEE International Parallel & Distributed Processing Symposium  (2009)
  84. A Metascalable Computing Framework for Large Spatiotemporal-Scale Atomistic Simulations
    K. Nomura, R. Seymour, W. Wang, H. Dursun, R. K. Kalia, A. Nakano, P. Vashishta
    Proceedings of IEEE International Parallel & Distributed Processing Symposium  (2009)
  85. Erratum: “Molecular dynamics simulation studies of amorphous and liquid alumina” [J. Appl. Phys. 103, 083504 (2008)]
    P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino
    Journal of Applied Physics 105, 059901: 1-1  (2009)
  86. Response to "Comment of 'Nanoindentation hardness anisotropy of alumina crystal: a molecular-dynamics study'" [Appl. Phys. Lett. 94, 146101 (2009)]
    K. Nishimura, H. Chen, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, and F. Shimojo
    Applied Physics Letters 94, 146102: 1-2  (2009)
  87. Molecular dynamical approach to conformational transition in peptide nanoring and nanotube
    M. Teranishi, H. Okamoto, K. Takeda, K. Nomura, A. Nakano, R. K. Kalia, P. Vashishta, and F. Shimojo
    Journal of Physical Chemistry B 113, 1473-1484  (2009)
  88. 2008

  89. Molecular dynamics nanoindentation simulation of an energetic material
    Y. Chen, K. Nomura,R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 93, 171908: 1-2  (2008)
  90. Parallel lattice Boltzmann flow simulation on a low-cost PlayStation3 cluster
    K. Nomura, S. W. de Leeuw, R. K. Kalia, A. Nakano, L. Peng, R. Seymour, L. H. Yang, and P. Vashishta
    International Journal of Computational Science 2, 437-449  (2008)
  91. Parallel lattice Boltzmann flow simulation on emerging multi-core platforms
    L. Peng, K. Nomura, T. Oyakawa, R. K. Kalia, A. Nakano, and P. Vashishta
    Lecture Notes in Computer Science 5168, 763-777  (2008)
  92. Electronic processes in fast thermite reaction: a first-principles molecular dynamics study.
    F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    Physical Review E 77, 066103: 1-7  (2008)
  93. Metascalable molecular dynamics simulation of nano-mechano-chemistry
    F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    Journal of Physics: Condensed Matter 20, 294204: 1-9  (2008)
  94. Nanoindentation hardness anisotropy of alumina crystal: a molecular-dynamics study
    K. Nishimura, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 92, 161904: 1-3  (2008)
  95. Deformations and failure of α-alumina under hypervelocity impact loading
    C. Zhang, P. S. Branicio ,R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 103, 083508: 1-15  (2008)
  96. Atomistic damage mechanisms during hypervelocity projectile impact on AlN: a large-scale parallel molecular dynamics simulation study
    P. S. Branicio, R. K. Kalia, A. Nakano, P. Vashishtaa, F. Shimojo, and J. P. Rino
    Journal of the Mechanics and Physics of Solids 56, 1955-1988  (2008)
  97. Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina
    P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino
    Journal of Applied Physics 103, 083504: 1-13  (2008)
  98. De novo ultrascale atomistic simulations on high-end parallel supercomputers
    A. Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A. C. T. van Duin, W. A. Goddard, III, R. Biswas, D. Srivastava, and L. H. Yang
    International Journal of High Performance Computing Applications 22, 113-128  (2008)
  99. Divide-and-conquer density functional theory on hierarchical real-space grids: parallel implementation and applications
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 77, 085103:1-12  (2008)
  100. A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
    A. Nakano
    Computer Physics Communications 178, 280-289  (2008)
  101. A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations
    K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 178, 73-87  (2008)
  102. 2007

  103. Multimillion-atom nanoindentation simulation of crystalline silicon carbide: Orientation dependence and anisotropic pileup
    H.P.Chen, R.K.Kalia, A.Nakano, P.Vashishta and I.Szlufarska
    Journal of Applied Physics 102,   (2007)
  104. 1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: first-principles molecular dynamics study
    N. Umezawa, R. K. Kalia, A. Nakano, P. Vashishta, and F. Shimojo
    Journal of Chemical Physics 126, 234702: 1-7  (2007)
  105. Interaction potential for silicon carbide: a molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide
    P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino
    Journal of Applied Physics 101, 103515: 1-12  (2007)
  106. A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions
    A. Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A. C. T. van Duin, W. A. Goddard, III, R. Biswas, and D. Srivastava
    Computational Materials Science 38, 642-652  (2007)
  107. Parallel history matching and associated forecast at the Center for Interactive Smart Oilfield Technologies
    K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, and J. L. Landa
    Journal of Supercomputing 41, 109-117  (2007)
  108. Pathfinder: a parallel search algorithm for concerted atomistic events
    A. Nakano
    Computer Physics Communications 176, 292-299  (2007)
  109. Multimillion atom reactive simulations of nanostructured energetic materials
    P. Vashishta, R. K. Kalia, A. Nakano, B. E. Homan and K. L. McNesby
    Journal of Propulsion and Power 23, 688-692  (2007)
  110. Hypervelocity impact induced deformation modes in alpha-alumina
    C. Zhang, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 91, 071906  (2007)
  111. Reactive nanojets: nanostructure-enhanced chemical reactions in a defected energetic crystal
    K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 91, 183109: 1-3  (2007)
  112. Interaction of voids and nanoductility in silica glass
    Y. Chen, Z. Lu, K. Nomura, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 99, 155506: 1-4  (2007)
  113. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation
    K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, A. C. T. van Duin, and W. A. Goddard III
    Physical Review Letters 99, 148303: 1-4  (2007)
  114. ParaViz: a spatially decomposed parallel visualization algorithm using hierarchical visibility ordering
    C. Zhang, S. Callaghan, T. Jordan, R. K. Kalia, A. Nakano, and P. Vashishta
    International Journal of Computational Science 1, 407-421  (2007)
  115. 2006

  116. Shock-induced structural transition, plasticity, and brittle cracks in aluminum nitride ceramic: a molecular dynamics study
    P. S. Branicio, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 96, 065502: 1-4 (2006)
  117. Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics
    P. Vashishta, R. K. Kalia, and A. Nakano
    Journal of Physical Chemistry B 110, 3727-3733 (2006)
  118. A perspective on modeling materials in extreme environments: oxidation of ultra-high temperature ceramics
    A. Bongiorno, C. Foerst, R. K. Kalia, J. Li, J. Marschall, A. Nakano, M. M. Opeka, I. G. Talmy, P. Vashishta, and S. Yip
    Materials Research Society Bulletin 31, 410-418 (2006)
  119. Pressure-induced structural transformations in cadmium selenide nanorods
    N. J. Lee, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 89, 093101: 1-3 (2006)
  120. Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks
    C. Zhang, B. Bansal, P. S. Branicio, R. K. Kalia, A. Nakano, A. Sharma, and P. Vashishta
    Computer Physics Communications 175, 339-347 (2006)
  121. Sustainable adaptive Grid supercomputing: multiscale simulation of semiconductor processing across the Pacific
    H. Takemiya, Y. Tanaka, S. Sekiguchi, S. Ogata, R. K. Kalia, A. Nakano, and P. Vashishta
    in Proceedings of Supercomputing 2006 (IEEE Computer Society, Los Alamitos, CA, 2006)
  122. 2005

  123. A crossover in the mechanical response of nanocrystalline ceramics
    I. Szlufarska, A. Nakano, and P. Vashishta
    Science 309, 911-914 (2005)
  124. Dynamics of wing cracks and nanoscale damage in glass
    Z. Lu, K. Nomura, A. Sharma, W. Wang, C. Zhang, A. Nakano, R. K. Kalia, P. Vashishta, E. Bouchaud, and C. L. Rountree
    Physical Review Letters 95, 135501: 1-4 (2005)
  125. Atomistic processes during nanoindentation of amorphous silicon carbide
    I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 86, 021915: 1-3 (2005)
  126. Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals
    A. Hasnaoui, O. Politano, J. M. Salazar, G. Aral, R. K. Kalia, A. Nakano, and P. Vashishta
    Surface Science 579, 47-57 (2005)
  127. Atomistic mechanisms of amorphization during nanoindentation of SiC: a molecular dynamics study
    I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 71, 174113:1-11 (2005)
  128. Oxidation of aluminum nanoclusters
    T. J. Campbell, G. Aral, S. Ogata, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 71, 205413:1-14 (2005)
  129. Strategic application of Asia-Pacific GRID for ultrascale materials simulations
    A. Nakano, R. K. Kalia, P. Vashishta, S. Ogata, S. Sekiguchi, Y. Tanaka, and K. Tsuruta
    Journal of the Japan Society of Mechanical Engineers 108 (1043), 181-183 (2005)
  130. Coupling atomistic and continuum length scales in heteroepitaxial systems: multiscale molecular- dynamics/finite-element simulations of strain relaxation in Si/Si3N4 nanopixels
    E. Lidorikis, M. E. Bachlechner, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 72, 115338: 1-16 (2005)
  131. Brittle dynamic fracture of crystalline 3C-SiC via molecular dynamics simulation
    H. Kikuchi, A. Nakano, R. K. Kalia, P. Vashishta, P. S. Branicio, and F. Shimojo
    Journal of Applied Physics 98, 103524: 1-4 (2005)
  132. Effect of geometry on the stress relaxation in InAs/GaAs rectangular nano-mesas: multimillion- atom molecular dynamics simulations
    M. A. Makeev, R. K. Kalia, A. Nakano, P. Vashishta, and A. Madhukar
    Journal of Applied Physics 98, 114313: 1-8 (2005)
  133. Embedded divide-and-conquer algorithm on hierarchical real-space grids: parallel molecular dynamics simulation based on linear-scaling density functional theory
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 167, 151-164 (2005)
  134. A systematic approach to composing and optimizing application workflows
    E. Deelman, A. Galstyan, Y. Gil, M. Hall, K. Lerman, A. Nakano, P. Vashista, and J. Saltz
    in Proceedings of the Workshop on Patterns in High Performance Computing (Urbana-Champaign, IL, May 6, 2005)
  135. History match and associated forecast uncertainty analysis - practical approaches using cluster computing
    J. L. Landa, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    in Proceedings of the International Petroleum Technology Conference (Society of Petroleum Engineers, Richardson, TX, 2005) SPE 0946178
  136. Virtualization-aware application framework for hierarchical multiscale simulations on a Grid
    A. Nakano, R. K. Kalia, A. Sharma, P. Vashishta, S. Ogata, and F. Shimojo
    in Computational Methods in Large Scale Simulation, edited by K. Y. Lam and H. P. Lee (World Scientific, Singapore, 2005) pp. 229-243
  137. Multimillion atom molecular dynamics simulations of nanostructured materials and processes on parallel computers
    P. Vashishta, R. K. Kalia, and A. Nakano in Handbook on Materials Modeling, Vol. 39, edited by S. Yip (Springr, Berlin, Germany, 2005) sec 2.25
  138. 2004

  139. Atomistic mechanisms for wurtzite-to-rocksalt structural transformation in cadmium selenide under pressure
    F. Shimojo, S. Kodiyalam, I. Ebbsjö, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 70, 184111: 1-6 (2004)
  140. Environmental effects of H2O on fracture initiation in silicon: a hybrid electronic-density- functional/molecular-dynamics study
    S. Ogata, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 95, 5316-5323 (2004)
  141. Nanoindentation-induced amorphization in silicon carbide
    I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 85, 378-380 (2004)
  142. Short- and intermediate-range structural correlations in amorphous silicon carbide (a-SiC): a molecular dynamics study
    J. P. Rino, I. Ebbsjö, P. S. Branicio, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review B 70, 045207: 1-11 (2004)
  143. Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers
    S. Vemparala, B. B. Karki, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Chemical Physics 121, 4323-4330 (2004)
  144. Electric field induced switching of poly (ethylene glycol) (PEG) terminated self-assembled monolayers: a parallel molecular dynamics simulation
    S. Vemparala, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 93, 203401:1-4 (2004)
  145. Multiple grains in nanocrystals: effect of initial shape and size on transformed structures under pressure
    S. Kodiyalam, P. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 93, 203401:1-4(2004)
  146. Scalable and portable visualization of large atomistic datasets
    A. Sharma, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 163, 53-64 (2004)
  147. 2003

  148. Nanoindentation of silicon nitride: a multi-million atom molecular dynamics study
    P. Walsh, A. Omeltchenko, R. K. Kalia, A. Nakano, P. Vashishta, and S. Saini
    Applied Physics Letters 82, 118-120 (2003)
  149. Structural, mechanical, and vibrational properties of Ga1-xInxAs alloy: a molecular dynamics study
    P. S. Branicio, R. K. Kalia, A. Nakano, J. P. Rino, F. Shimojo, and P. Vashishta
    Applied Physics Letters 82, 1057-1059 (2003)
  150. Molecular dynamics study of structural, mechanical, and vibrational properties of crystalline and amorphous Ga1-xInxAs alloy
    P. S. Branicio, J. P. Rino, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 94, 3840-3848 (2003)
  151. Multimillion atom molecular dynamics simulations of nanoparticles on parallel computers
    P. Vashishta, R. K. Kalia, and A. Nakano
    Journal of Nanoparticle Research 5, 119-135 (2003)
  152. Multiresolution atomistic simulations of dynamic fracture in nanostructured ceramics and glasses
    R. K. Kalia, A. Nakano, P. Vashishta, C. L. Rountree, L. Van Brutzel, and S. Ogata
    International Journal of Fracture 121, 71-79 (2003)
  153. InAs/GaAs square nanomesas: multimillion-atom molecular dynamics simulations on parallel computers
    X. Su, R. K. Kalia, A. Nakano, P. Vashishta, and A. Madhukar
    Journal of Applied Physics 94, 6762-6773 (2003)
  154. High-dimensional data acquisition, computing, and visualization II
    A. Nakano and J. X. Chen
    IEEE Computing in Science and Engineering 5 (5), 14-15 (2003)
  155. Immersive and interactive exploration of billion-atom systems
    A. Sharma, A. Nakano, R. K. Kalia, P. Vashishta, S. Kodiyalam, P. Miller, W. Zhao, X. Liu, T. J. Campbell, and A. Haas
    Presence: Teleoperators and Virtual Environments 12, 85-95 (2003); Best Paper of IEEE Virtual Reality 2002
  156. Large multidimensional data visualization for materials science
    A. Sharma, R. K. Kalia, A. Nakano, and P. Vashishta
    IEEE Computing in Science and Engineering 5 (2), 26-33 (2003)
  157. High-dimensional data acquisition, computing, and visualization
    J. X. Chen and A. Nakano
    IEEE Computing in Science and Engineering 5 (2), 12-13 (2003)
  158. Scalable and portable implementation of the fast multipole method on parallel computers
    S. Ogata, T. J. Campbell, R. K. Kalia, A. Nakano, P. Vashishta, and S. Vemparala
    Computer Physics Communications 153, 445-461 (2003)
  159. Scalability of a low-cost multi-Teraflop Linux cluster for high-end classical atomistic and quantum mechanical simulations
    H. Kikuchi, R. K. Kalia, A. Nakano, P. Vashishta, F. Shimojo, and S. Saini
    in Proceedings of the 2003 International Parallel and Distributed Processing Symposium (IEEE/ACM, Nice, France, 2003)
  160. Scalable multiresolution algorithms for classical and quantum molecular dynamics with applications to nanosystems (invited contribution)
    A. Nakano, T. J. Campbell, R. K. Kalia, S. Kodiyalam, S. Ogata, F. Shimojo, X. Su, and P. Vashishta
    in Handbook of Numerical Analysis, Volume X, Computational Chemistry, edited by C. Le Bris (Elsevier, Amsterdam, The Netherlands, 2003) pp. 639-666
  161. 2002

  162. ATOMISTIC ASPECTS OF CRACK PROPAGATION IN BRITTLE MATERIALS: Multimillion Atom Molecular Dynamics Simulations
    C. L. Rountree, R. K. Kalia, E. Lidorikis, A. Nakano, L. Van Brutzel, and P. Vashishta
    Annual Review of Materials Research 32, 377-400  (2002)
  163. Pressure induced structural transformation in gallium arsenide: a molecular-dynamics study
    J. P. Rino, A. Chatterjee, I. Ebbsjö, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Physical Review B 65, 195206:1-5 (2002)
  164. Atomistic aspects of crack propagation in brittle materials: multimillion atom molecular dynamics simulations
    C. L. Rountree, R. K. Kalia, E. Lidorikis, A. Nakano, L. Van Brutzel, and P. Vashishta
    in Annual Review of Materials Research, Vol. 32, edited by D. R. Clarke and M. Rühle (Annual Reviews, Palo Alto, CA, 2002) pp. 377-400
  165. Scalable atomistic simulation algorithms for materials research
    A. Nakano, R. K. Kalia, P. Vashishta, T. J. Campbell, S. Ogata, F. Shimojo, and S. Saini
    Scientific Programming 10, 263-270 (2002); the Best Paper Award of IEEE/ACM SC01
  166. Hybrid quantum mechanical/molecular dynamics simulation on parallel computers: density functional theory on real-space multigrids
    S. Ogata, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia
    Computer Physics Communications 149, 30-38 (2002)
  167. Collaborative simulation Grid: multiscale quantum-mechanical/classical atomistic simulations on distributed PC clusters in the US and Japan
    H. Kikuchi, R. K. Kalia, A. Nakano, P. Vashishta, H. Iyetomi, S. Ogata, T. Kouno, F. Shimojo, K. Tsuruta, and S. Saini
    in Proceedings of Supercomputing 2002 (IEEE Computer Society, Los Alamitos, CA, 2002)
  168. 2001

  169. Grain boundaries in gallium arsenide nanocrystals under pressure: a parallel molecular-dynamics study
    S. Kodiyalam, R. K. Kalia, H. Kikuchi, A. Nakano, F. Shimojo and P. Vashishta
    Physical Review Letters 86, 55-58 (2001)
  170. Coupling length scales for multiscale atomistic-continuum simulations: atomistically-induced stress distributions in Si/Si3N4 nanopixels
    E. Lidorikis, M. E. Bachlechner, R. K. Kalia, A. Nakano, P. Vashishta, and G. Z. Voyiadjis
    Physical Review Letters 87, 086104:1-4 (2001)
  171. Structual transformation, amorphization, and fracture in nanowires: a multi-million atom molecular dynamics study
    P. Walsh, W. Li, R. K. Kalia, A. Nakano, P. Vashishta, and S. Saini
    Applied Physics Letters 78, 3328-3330 (2001)
  172. Million-atom molecular dynamics simulation of flat InAs overlayers with self-limiting thickness on GaAs nanomesas
    X. Su, R. K. Kalia, A. Madhukar, A. Nakano, and P. Vashishta
    Applied Physics Letters 78, 3717-3719 (2001)
  173. Critical lateral size for domain formation in InAs/GaAs square nanomesas: a multi-million-atom molecular dynamics study
    X. Su, R. K. Kalia, A. Madhukar, A. Nakano, and P. Vashishta
    Applied Physics Letters 79, 4577-4579 (2001)
  174. Recent progress in nanomaterials simulations
    H. Iyetomi, S. Ogata, H. Kikuchi, F. Shimojo, K. Tsuruta, A. Nakano, R. K. Kalia, and P. Vashishta,
    Material Integration (Kyoto) 14 (1), 3-8 (2001)
  175. Multimillion atom simulation of materials on parallel computers - nanopixel, interfacial fracture, nanoindentation, and oxidation
    P. Vashishta, M. E. Bachlechner, A. Nakano, T. J. Campbell, R. K. Kalia, S. Kodiyalam, S. Ogata, F. Shimojo, and P. Walsh
    Applied Surface Science 182, 258-264 (2001)
  176. Multiscale simulation of nanosystems
    A. Nakano, M. E. Bachlechner, R. K. Kalia, E. Lidorikis, P. Vashishta, G. Z. Voyiadjis, T. J. Campbell, S. Ogata, and F. Shimojo
    IEEE Computing in Science and Engineering 3 (4), 56-66 (2001)
  177. Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers
    S. Ogata, E. Lidorikis, F. Shimojo, A. Nakano, P. Vashishta, and R. K. Kalia
    Computer Physics Communications 138, 143-154 (2001)
  178. Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: design, analysis, and scalability test of parallel algorithms
    F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Computer Physics Communications 140, 303-314 (2001)
  179. Scalable atomistic simulation algorithms for materials research
    A. Nakano, R. K. Kalia, P. Vashishta, T. J. Campbell, S. Ogata, F. Shimojo, and S. Saini
    in Proceedings of Supercomputing 2001 (ACM, New York, NY, 2001)
  180. 2000

  181. Stress domains in Si(111)/Si3N4(0001) nanopixel - 10 million-atom molecular dynamics simulations on parallel computers
    A. Omeltchenko, M. E. Bachlechner, A. Nakano, R. K. Kalia, P. Vashishta, I. Ebbsjö, A. Madhukar, and P. Messina
    Physical Review Letters 84, 318-321 (2000)
  182. Dislocation emission at silicon/silicon nitride interface - a million atom molecular dynamics simulation on parallel computers
    M. E. Bachlechner, A. Omeltchenko, A. Nakano, R. K. Kalia, P. Vashishta, I. Ebbsjö, and A. Madhukar
    Physical Review Letters 84, 322-325 (2000)
  183. Molecular dynamics simulation of pressure induced structural transformation in silicon carbide
    F. Shimojo, I. Ebbsjö, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta
    Physical Review Letters 84, 3338-3341 (2000)
  184. Sintering, structure and mechanical properties of nanophase SiC: a molecular-dynamics and neutron scattering study
    A. Chatterjee, R. K. Kalia, C.-K. Loong, A. Nakano, A. Omeltchenko, K. Tsuruta, P. Vashishta, M. Winterer, and S. Klein
    Applied Physics Letters 77, 1132-1134 (2000)
  185. Amorphization and anisotropic fracture dynamics during nanoindentation of silicon nitride - a multi-million atom molecular dynamics study
    P. Walsh, R. K. Kalia, A. Nakano, P. Vashishta, and S. Saini
    Applied Physics Letters 77, 4332-4334 (2000)
  186. Topology of amorphous gallium arsenide on intermediate length scales: a molecular dynamics study
    I. Ebbsjö, R. K. Kalia, A. Nakano, J. P. Rino, and P. Vashishta
    Journal of Applied Physics 87, 7708-7711 (2000)
  187. Role of atomic charge transfer on sintering of TiO2 nanoparticles: variable-charge molecular dynamics
    S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta
    Journal of Applied Physics 88, 6011-6015 (2000)
  188. Multimillion atom simulations of nanostructured materials on parallel computers - sintering and consolidation, fracture, and oxidation
    P. Vashishta, M. E. Bachlechner, T. J. Campbell, R. K. Kalia, H. Kikuchi, S. Kodiyalam, A. Nakano, S. Ogata, F. Shimojo, and P. Walsh
    Progress of Theoretical Physics Supplement 138, 175-190 (2000)
  189. A scalable molecular-dynamics-algorithm suite for materials simulations: design-space diagram on 1,024 Cray T3E processors
    F. Shimojo, T. J. Campbell, R. K. Kalia, A. Nakano, P. Vashishta, S. Ogata, and K. Tsuruta
    Future Generation Computer Systems 17, 279-291 (2000)
  190. Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials
    R. K. Kalia, T. J. Campbell, A. Chatterjee, A. Nakano, P. Vashishta, and S. Ogata
    Computer Physics Communications 128, 245-259 (2000)
  191. Scalable I/O of large-scale molecular-dynamics simulations: a data-compression algorithm
    A. Omeltchenko, T. J. Campbell, R. K. Kalia, X. Liu, A. Nakano, and P. Vashishta
    Computer Physics Communications 131, 78-85 (2000)
  192. Large-scale atomistic modeling of nanoelectronic structures
    A. Nakano, M. E. Bachlechner, P. Branicio, T. J. Campbell, I. Ebbsjö, R. K. Kalia, A. Madhukar, S. Ogata, A. Omeltchenko, J. P. Rino, F. Shimojo, P. Walsh, and P. Vashishta
    IEEE Transactions on Electron Devices 47, 1804-1810 (2000)
  193. Atomistic simulations of nanostructures
    A. Nakano, R. K. Kalia, and P. Vashishta
    Solid State Physics (Tokyo) 35, 1-12 (2000)
  194. 1999

  195. Structural correlations and mechanical behavior in nanophase silica glasses
    T. J. Campbell, R. K. Kalia, A. Nakano, F. Shimojo, K. Tsuruta, and P. Vashishta
    Physical Review Letters 82, 4018-4021 (1999)
  196. Dynamics of oxidation of aluminum nanoclusters using variable charge molecular-dynamics simulations on parallel computers
    T. J. Campbell, R. K. Kalia, A. Nakano, P. Vashishta, S. Ogata, and S. Rodgers
    Physical Review Letters 82, 4866-4869 (1999)
  197. Dynamic fracture analysis
    P. Vashishta and A. Nakano
    IEEE Computing in Science & Engineering 1 (5), 20-23 (1999)
  198. Large-scale atomistic simulation of dynamic fracture
    P. Vashishta, R. K. Kalia, and A. Nakano
    IEEE Computing in Science & Engineering 1 (5), 56-65 (1999)
  199. Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2
    S. Ogata, H. Iyetomi, K. Tsuruta, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Applied Physics 86, 3036-3041 (1999)
  200. Parallel molecular dynamics simulations of high temperature ceramics
    A. Chatterjee, T. Campbell, R. K. Kalia, A. Nakano, A. Omeltchenko, K. Tsuruta, and P. Vashishta
    Journal of the European Ceramic Society 19, 2257-2264 (1999)
  201. Structural correlations at Si/Si3N4 interface and atomic stress in Si/Si3N4 nanopixels--10 million-atom molecular dynamics simulation on parallel computers
    M. E. Bachlechner, R. K. Kalia, A. Nakano, A. Omeltchenko, P. Vashishta, I. Ebbsjö, A. Madhukar, and G.-L. Zhao
    Journal of the European Ceramic Society 19, 2265-2272 (1999)
  202. Multiresolution load balancing in curved space: the wavelet representation
    A. Nakano
    Concurrency: Practice and Experience 11, 343-353 (1999)
  203. A rigid-body based multiple time-scale molecular dynamics simulation of nanophase materials
    A. Nakano
    The International Journal of High Performance Computing Applications 13, 154-162 (1999)
  204. Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations
    A. Nakano, R. K. Kalia, and P. Vashishta
    IEEE Computing in Science & Engineering 1 (5), 39-47 (1999)
  205. Physics computing
    A. Nakano
    in Encyclopedia of Electrical and Electronics Engineering, Vol. 16, edited by J. G. Webster (John Wiley & Sons, New York, 1999) pp. 420-426
  206. 1998

  207. Multimillion-atom molecular dynamics simulation of atomic level stresses in Si(111)/Si3N4(0001) nanopixels
    M. E. Bachlechner, A. Omeltchenko, A. Nakano, R. K. Kalia, P. Vashishta, I. Ebbsjö, A. Madhukar, and P. Messina
    Applied Physics Letters 72, 1969-1971 (1998)
  208. Dynamics of consolidation and crack growth in nanocluster-assembled amorphous silicon nitride
    K. Tsuruta, A. Nakano, R. K. Kalia, and P. Vashishta
    Journal of the American Ceramics Society 81, 433-436 (1998)
  209. Atomistic simulation of nanostructured materials using parallel multiresolution algorithms
    A. Nakano, M. E. Bachlechner, T. J. Campbell, R. K. Kalia, A. Omeltchenko, K. Tsuruta, P. Vashishta, S. Ogata, I. Ebbsjö, and A. Madhukar
    IEEE Computational Science & Engineering 5 (4), 68-78 (1998)
  210. Multilevel algorithms for large-scope molecular dynamics simulations of nanostructures on parallel computers
    A. Nakano, R. K. Kalia, and P. Vashishta
    VLSI Design 8 (1-4), 123-128 (1998)
  211. Structure and mechanical failure in nanophase silicon nitride: large-scale molecular-dynamics simulations on parallel computers
    A. Omeltchenko, A. Nakano, K. Tsuruta, R. K. Kalia, and P. Vashishta
    in Advances in Metal and Semiconductor Clusters, Vol. IV: Cluster Materials, edited by M. Duncan (JAI Press, Stamford, CN, 1998) pp. 263-298
  212. 1997

  213. Morphology of pores and interfaces and mechanical behavior of nanocluster-assembled silicon nitride ceramic
    R. K. Kalia, A. Nakano, K. Tsuruta, and P. Vashishta
    Physical Review Letters 78, 689-692 (1997)
  214. Role of ultrafine microstructures in dynamic fracture in nanophase silicon nitride
    R. K. Kalia, A. Nakano, A. Omeltchenko, K. Tsuruta, and P. Vashishta
    Physical Review Letters 78, 2144-2147 (1997)
  215. An adaptive curvilinear-coordinate approach to dynamic load balancing of parallel multi-resolution molecular dynamics
    A. Nakano and T. J. Campbell
    Parallel Computing 23, 1461-1478 (1997)
  216. Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics
    A. Nakano
    Computer Physics Communications 104, 59-69 (1997)
  217. Fuzzy clustering approach to hierarchical molecular dynamics simulation of multiscale materials phenomena
    A. Nakano
    Computer Physics Communications 105, 139-150 (1997)