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2020

    1. Photoexcitation induced ultrafast nonthermal amorphization in Sb2Te3
      S. C. Tiwari, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta, and P. S. Branicio
      Journal of Physical Chemistry Letters 11, 10242-10249 (2020)

    2. Optically induced three-stage picosecond amorphization in low temperature SrTiO3
      T. Linker, S.Tiwari, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P.Vashishta
      Journal of Physical Chemistry Letters 11, 9605-9612 (2020)

    3. Differences in Sb2Te3 growth by pulsed laser and sputter deposition
      J. Ning, J. C. Martinez, J. Momand, H. Zhang, S. C. Tiwari, F. Shimojo, A. Nakano, R. K. Kalia, P. Vashishta, P. S. Branicio, B. J. Kooi, and R. E. Simpson
      Acta Materialia 200, 811-820 (2020)

    4. Atomistic simulations of biofouling and molecular transfer of crosslinked aromatic polyamide membrane for desalination
      M. S. J. Sajib, Y. Wei, A. Mishra, L. Zhang, K. Nomura, R. K. Kalia, P. Vashishta, A. Nakano, S. Murad, and T. Wei
      Langmuir 36, 7658-7668 (2020)

    5. Enhancing combustion performance of nano-Al/PVDF composites with beta-PVDF
      S. Huang, S. Hong, Y. Su, Y.Jiang, S. Fukushima, T. M. Gill, N. E. D. Yilmaz, S. C. Tiwari, K. Nomura, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta, M. Chen, and X. Zheng
      Combustion and Flame 219, 467-477 (2020)

    6. Memristive device characteristics engineering by controlling the crystallinity of switching layer material
      H. Yang, B. Chen, B. Song, D. Meng, S. C. Tiwari, A. Krishnamoorthy, X. Yan, Z. Liu, Y. Wang, P. Hu, T. Ou, P. S. Branicio, R. K. Kalia, A. Nakano, P. Vashishta, F. Liu, H. Wang, and W. Wu
      Applied Electronic Materials 2, 1529-1537 (2020)

    7. Application of first-principles-based artificial neural network potentials to multiscale-shock dynamics simulations on solid materials
      M. Misawa, S. Fukushima, A. Koura, K. Shimamura, F. Shimojo, S. C. Tiwari, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
      Journal of Physical Chemistry Letters 11, 4536-4541 (2020)

    8. Towards dynamic simulations of materials on quantum computers
      L. Bassman, K. Liu, A. Krishnamoorthy, T. Linker, Y. Geng, D. Shebib, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
      Physical Review B 101, 184305: 1-6 (2020)

    9. Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations
      A. Krishnamoorthy, A. Mishra, N. Grabar, N. Baradwaj, R. K. Kalia, A. Nakano, and P. Vashishta
      Computer Physics Communications 254, 107337: 1-7 (2020)

    10. Direct atomic simulations of facet formation and equilibrium shapes of SiC nanoparticles
      H. A. Sveinsson, A. Hafreager, R. K. Kalia, A. Nakano, P. Vashishta, and A. Malthe-Sorenssen
      Crystal Growth & Design 20, 2147-2152 (2020)

    11. Fluidic flow assisted deterministic folding of van der Waals materials
      H. Zhao, B. Wang, F. Liu, X. Yan, H. Wang, M. J. Stevens, P. Vashishta, A. Nakano, J. Kong, R. K. Kalia, and H. Wang
      Advanced Functional Materials 30, 1908691: 1-7 (2020)

    12. Synergistically chemical and thermal coupling between graphene oxide and graphene fluoride for enhancing aluminum combustion
      Y. Jiang, S. Deng, S. Hong, S. C. Tiwari, H. Chen, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, M. R. Zachariah, and X. Zheng
      ACS Applied Materials & Interfaces 12, 7451-7458 (2020)

    13. Quantum dynamics at scale: ultrafast control of emergent functional materials
      S. C. Tiwari, P. Sakdhnagool, R. K. Kalia, A. Krishnamoorthy, M. Kunaseth, A. Nakano, K. Nomura, P. Rajak, F. Shimojo, Y. Luo, and P. Vashishta
      Proceedings of International Conference on High Performance Computing in Asia-Pacific Region, HPCAsia2020 best paper award, 1-10 (2020)

    14. Field-induced carrier localization transition in dielectric polymers
      T. M. Linker, S.C. Tiwari, H. Kumazoe, S. Fukushima, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, and P. Vashishta
      Journal of Physical Chemistry Letters 11, 352-358 (2020)

    15. RXMD: a scalable reactive molecular dynamics simulator for optimized time-to-solution
      K. Nomura, R. K. Kalia, A. Nakano, P. Rajak, and P. Vashishta
      SoftwareX 11, 100389:1-6 (2020)

    16. Boltzmann machine modeling of layered MoS2 synthesis on a quantum annealer
      J. Liu, A. Mohan, K. Nomura, A. Nakano, P. Vashishta, K. Yao, and R. K. Kalia
      Computational Materials Science 173, 109429:1-5 (2020)

2019

    1. Thermodynamic integration by neural network potentials based on first-principles dynamic calculations
      S. Fukushima, E. Ushijima, H. Kumazoe, A. Koura, F. Shimojo, K. Shimamura, M. Misawa, R. K. Kalia, A. Nakano, and P. Vashishta
      Physical Review B 100, 214108:1-8 (2019)

    2. Hydrogen bond preserving shock release mechanism is key to the resilience of aramid fibers
      S. C. Tiwari, K. Shimamura, A. Mishra, F. Shimojo, A. Nakano, R. K. Kalia, P. Vashishta, and P. S. Branicio
      Journal of Physical Chemistry B 123, 9719-9723 (2019)

    3. Two-dimensional lateral epitaxy of 2H (MoSe2)-1T’ (ReSe2) phases
      A. Apte, A. Krishnamoorthy, J. A. Hachtel, S. Susarla, J. Yoon, L. Sassi, P. Bharadwaj, J. M. Tour, J. C. Idrobo, R. K. Kalia, A. Nakano, P. Vashishta, C. S. Tiwary, and P. M. Ajayan
      Nano Letters 19, 6338-6345 (2019)

    4. Phonon-suppressed auger scattering of charge carriers in defective two-dimensional transition metal dichalcogenides
      L. Li, M.-F. Lin, X. Zhang, A. Britz, A. Krishnamoorthy, R. Ma, R. K. Kalia, A. Nakano, P. Vashishta, P. Ajayan, M. C. Hoffmann, D. M. Fritz, U. Bergmann, and O. V. Prezhdo
      Nano Letters 19, 6078-6086 (2019)

    5. Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to alpha-Ag2Se
      K. Shimamura, S. Fukushima, A. Koura, F. Shimojo, M. Misawa, R. K. Kalia, A. Nakano, P. Vashishta, T. Matsubara, and S. Tanaka
      Journal of Chemical Physics&nbsp 151, 124303:1-10 (2019)

    6. Optical control of non-equilibrium phonon dynamics
      A. Krishnamoorthy, M.-F. Lin, X. Zhang, C. Weninger, R. Ma, A. Britz, C. S. Tiwary, V. Kochat, A. Apte, J. Yang, S. Park, R. Li, X. Shen, X. Wang, R. K. Kalia, A. Nakano, F. Shimojo, D. Fritz, U. Bergmann, P. Ajayan, and P. Vashishta
      Nano Letters 19, 4981-4989 (2019)

    7. Scalable reactive molecular dynamics simulations for computational synthesis
      Y. Li, K. Nomura, J. Insley, V. Morozov, K. Kumaran, N. A. Romero, W. A. Goddard III, R. K. Kalia, A. Nakano, and P. Vashishta
      IEEE Computing in Science and Engineering 21(5), 64-75 (2019)

    8. QXMD: an open-source program for nonadiabatic quantum molecular dynamics
      F. Shimojo, S. Fukushima, H. Kumazoe, M. Misawa, S. Ohmura, P. Rajak, K. Shimamura, L. Bassman, S. Tiwari, R. K. Kalia, A. Nakano, and P. Vashishta
      SoftwareX 10, 100307: 1-5 (2019)

    9. Structural phase transitions in MoWSe2 monolayer – molecular dynamics simulations and variational autoencoder analysis
      P. Rajak, A. Krishnamoorthy, A. Nakano, P. Vashishta, and R. K. Kalia
      Physical Review B 100, 014108: 1-7 (2019)

    10. Hot-carrier dynamics and chemistry in dielectric polymers
      H. Kumazoe, S. Fukushima, S. C. Tiwari, C. Kim, H. Tran, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, and P. Vashishta
      Journal of Physical Chemistry Letters&nbsp 10, 3937-3943 (2019)

    11. Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering
      I. Tung, A. Krishnamoorthy, S. Sadasivam, H. Zhou, Q. Zhang, K. L. Seyler, G. Clark, E. M. Mannebach, C. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M. E. Kozina, S. Song, S. Nelson, H. Kumazoe, F. Shimojo, R. K. Kalia, P. Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg, and H. Wen
      Nature Photonics 13, 425-430 (2019)

    12. Electrostrictive cavitation in water induced by a SnO2 nanoparticle
      S. Jackson, A. Nakano, P. Vashishta, and R. K. Kalia
      ACS Omega 4, 22274-22279 (2019)

    13. Nanoindentation on monolayer MoS2 kirigami
      B. Wang, A. Nakano, P. Vashishta, and R. K. Kalia
      ACS Omega 4, 9952-9956 (2019)

    14. Defect healing in layered materials: a machine learning-assisted characterization of MoS2 crystal-phases
      S. Hong, K. Nomura, A. Krishnamoorthy, P. Rajak, C. Sheng, R. K. Kalia, A. Nakano, and P. Vashishta
      Journal of Physical Chemistry Letters 10, 2739-2744 (2019)

    15. Effects of chemical defects on anisotropic dielectric response of polyethylene
      S. Fukushima, S. Tiwari, H. Kumazoe, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
      AIP Advances 9, 045022: 1-5 (2019)

    16. Thermal conductivity of MoS2 monolayers from molecular dynamics simulations
      A. Krishnamoorthy, P. Rajak, N. Payam, D. J. Singh, R. K. Kalia, A. Nakano, and P. Vashishta
      AIP Advances 9, 035042: 1-6 (2019)

    17. Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles
      M. Misawa, H. Hashimoto, R. K. Kalia, S. Matsumoto, A. Nakano, F. Shimojo, J. Takada, S. Tiwari, K. Tsuruta, and P. Vashishta
      Scientific Reports 9, 1828: 1-8 (2019)

    18. Game-Engine-Assisted Research platform for Scientific computing (GEARS) in virtual reality
      B. K. Horton, R. K. Kalia, E. Moen, A. Nakano, K. Nomura, M. Qian, P. Vashishta, and A. Hafreager
      SoftwareX 9, 112-116 (2019)

    19. Polytypism in ultrathin tellurium
      A. Apte, E. Bianco, A. Krishnamoorthy, S. Yazdi, R. N. Glavin, H. Kumazoe, V. Varshney, A. Roy, F. Shimojo, E. Ringe, R. K. Kalia, A. Nakano, C. Tiwary, P. Vashishta, V. Kochat, and P. M. Ajayan
      2D Materials 6, 015013: 1-10 (2019)

2018

    1. Structure and dynamics of water confined in nanoporous carbon
      Y. He, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
      Physical Review Materials 2, 115605: 1-6 (2018)

    2. Active learning for accelerated design of layered materials
      L. Bassman, P. Rajak, R. K. Kalia, A. Nakano, F. Sha, J. Sun, D. J. Singh, M. Aykol, P. Huck, K. Persson, and P. Vashishta
      npj Computational Materials 4, 74: 1-9 (2018)

    3. Telluride-based atomically thin layers of ternary 2D transition metal dichalcogenide alloys
      A. Apte, A. Krishnamoorthy, J. A. Hachtel, S. Susarla, J. C. Idrobo, A. Nakano, R. K. Kalia, P. Vashishta, C. S. Tiwary, and P. M. Ajayan
      Chemistry of Materials 30, 7262-7268 (2018)

    4. Energetic performance of optically activated aluminum/graphene oxide composites
      Y. Jiang, S. Deng, S. Hong, J. Zhao, S. Huang, C.-C. Wu, J. L. Gottfried, K. Nomura, Y. Li, S. Tiwari, R. K. Kalia, P. Vashishta, A. Nakano, and X. Zheng
      ACS Nano 12, 11366-11375 (2018)

    5. Molecular simulation of MoS2 exfoliation
      G. Zhou, P. Rajak, S. Susarla, P. M. Ajayan, R. K. Kalia, A. Nakano, and P. Vashishta
      Scientific Reports 8, 16761: 1-9 (2018)

    6. Dewetting of monolayer water and isopropanol between MoS2 nanosheets
      B. Wang, R. K. Kalia, A. Nakano, and P. Vashishta
      Scientific Reports 8, 16704: 1-6 (2018)

    7. Role of H transfer in the gas-phase sulfidation process of MoO3: a quantum molecular dynamics study
      C. Sheng, S. Hong, A. Krishnamoorthy, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
      Journal of Physical Chemistry Letters 9, 6517-6523 (2018)

    8. Faceting, grain growth, and crack healing in alumina
      P. Rajak, R. K. Kalia, A. Nakano, and P. Vashishta
      ACS Nano 12, 9005-9010 (2018)

    9. Free energy of hydration and heat capacity for calcium dipicolinate in Bacillus spore cores
      A. Mishra, A. Krishnamoorthy, P. Rajak, S. Tiwari, C. Sheng, R. K. Kalia, A. Nakano, and P. Vashishta
      Applied Physics Letters 113, 113702: 1-5 (2018)

    10. Electronic origin of optically-induced sub-picosecond lattice dynamics in MoSe2 monolayer
      L. Bassman, A. Krishnamoorthy, H. Kumazoe, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
      Nano Letters 18, 4653-4658 (2018)

    11. Multiobjective genetic training and uncertainty quantification of reactive force fields
      A. Mishra, S. Hong, P. Rajak, C. Sheng, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
      npj Computational Materials 4, 42: 1-7 (2018)

    12. Photo-induced lattice contraction in layered materials
      H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
      Journal of Physics: Condensed Matter 30, 32LT02: 1-6 (2018)

    13. Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals
      P. Rajak, A. Mishra, C. Sheng, S. Tiwari, R. K. Kalia, A. Nakano, and P. Vashishta
      Applied Physics Letters 122, 211604: 1-5 (2018)

    14. Chemical vapor deposition synthesis of MoS2 layers from the direct sulfidation of MoO3 surfaces using reactive molecular dynamics simulations
      S. Hong, C. Sheng, A. Krishnamoorthy, P. Rajak, S. Tiwari, K. Nomura, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
      Journal of Physical Chemistry C 122, 7494-7503 (2018)

    15. Structural phase transformation in strained monolayer MoWSe2 alloy
      A. Apte, V. Kochat, P. Rajak, A. Krishnamoorthy, P. Manimunda, J. A. Hachtel, J. C. Idrobo, S. A. S. Asif, P. Vashishta, A. Nakano, R. K. Kalia, C. S. Tiwary, and P. M. Ajayan
      ACS Nano 12, 3468-3476 (2018)

    16. Plane shock loading on mono- and nano-crystalline silicon carbide
      P. S. Branicio, J. Zhang, J. P. Rino, A. Nakano, R. K. Kalia, and P. Vashishta
      Applied Physics Letters 112, 111909:1-5 (2018)

    17. Shock-induced microstructural response of mono- and nanocrystalline SiC ceramics
      P. S. Branicio, J. Zhang, J. P. Rino, A. Nakano, R. K. Kalia, and P. Vashishta
      Journal of Applied Physics 123, 145902: 1-11 (2018)

    18. Semiconductor-metal structural phase transformation in MoTe2 monolayers by electronic excitation
      A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
      Nanoscale 10, 2742 2747 (2018)

2017

    1. Analysis of killing of growing cells and dormant and germinated spores of Bacillus species by black silicon nanopillars
      S. Ghosh, S. Niu, M. Yankova, M. Mecklenburg, S. M. King, J. Ravichandran, R. K. Kalia, A. Nakano, P. Vashishta, and P. Setlow
      Scientific Reports 7, 17768: 1-13 (2017)

    2. Reactivity of sulfur molecules on MoO3 (010) surface
      M. Misawa, S. Tiwari, S. Hong, A. Krishnamoorthy, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
      Journal of Physical Chemistry Letters 8, 6206-6210 (2017)

    3. Ultrafast non-radiative dynamics of atomically thin MoSe2
      M.-F. Lin, V. Kochat, A. Krishnamoorthy, L. Bassman, C. Weninger, Q. Zheng, X. Zhang, A. Apte, C. S. Tiwary, X. Shen, R. Li, R. K. Kalia, P. Ajayan, A. Nakano, P. Vashishta, F. Shimojo, X. Wang, D. M. Fritz, and U. Bergmann
      Nature Communications 8, 1745: 1-8 (2017)

    4. Gel phase in hydrated calcium dipicolinate
      P. Rajak, A. Mishra, C. Sheng, S. Tiwari, A. Krishnamoorthy, R. K. Kalia, A. Nakano and P. Vashishta
      Applied Physics Letters 111, 213701: 1-5 (2017)

    5. Re-doping in 2D transition metal dichalcogenides as a new route to tailor structural phases and induced magnetism
      V. Kochat, A. Apte, J. A. Hachtel, H. Kumazoe, A. Krishnamoorthy, S. Susarla, J. C. Idrobo, F. Shimojo, P. Vashishta, R. Kalia, A. Nakano, C. S. Tiwary and P. M Ajayan
      Advanced Materials 29, 1703754: 1-8 (2017)

    6. Multiple reaction pathways in shocked 2,4,6-triamino-1,3,5-trinitrobenzene crystal
      S. C. Tiwari, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta
      Journal of Physical Chemistry C 121, 16029-16034 (2017)

    7. Computational synthesis of MoS2 layers by reactive molecular dynamics simulations: initial sulfidation of MoO3 surfaces
      S. Hong, A. Krishnamoorthy, P. Rajak, S. Tiwari, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
      Nano Letters 17, 4866-4872 (2017)

    8. A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics
      H. S. Byun, M. Y. El-Naggar, R. K. Kalia, A. Nakano, and P. Vashishta
      Computer Physics Communications 219, 246-254 (2017)

    9. 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)

2016

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

2015

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. Oxidation dynamics of aluminum nanorods
      Y. Li, R. K. Kalia, A. Nakano, and P. Vashishta
      Applied Physics Letters 106, 083101: 1-5 (2015)

    6. 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)

2014

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

    9. 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)

2013

    1. 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)

    2. 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)

    3. Self-replicating twins in nanowires
      Z. Yuan and A. Nakano
      Nano Letters 13, 4925-4930 (2013)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

    9. 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)

    10. 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)

    11. Cholesterol translocation in a phospholipid membrane
      A. Choubey, R. K. Kalia, N. Malmstadt, A. Nakano, and P. Vashishta
      Biophysical Journal 104, 2429-2436 (2013)

    12. 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)

    13. 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)

    14. 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)

    15. 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)

    16. 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)

2012

    1. 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, and P. Vashishta
      Journal of Supercomputing 62, 946-966 (2012)

    2. Memory-access optimization of parallel molecular dynamics simulation via dynamic data reordering
      M. Kunaseth, K. Nomura, H. Dursun, R. K. Kalia, A. Nakano, and P. Vashishta
      Proceedings of the International Euro-Par Conference on Parallel Processing 7484, 781-792 (2012)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. A core/shell mechanism for stacking-fault generation in GaAs nanowires
      Z. Yuan, K. Nomura, and A. Nakano
      Applied Physics Letters100, 163103: 1-3 (2012)

    8. 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)

2011

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

    9. 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)

    10. 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)

    11. 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)

2010

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

2009

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. An MPI performance monitoring interface for cell based compute nodes
      H. Dursun, K. J. Barker, D. J. Kerbyson, S. Pakin, R. Seymour, R. K. Kalia, A. Nakano, and P. Vashishta
      Parallel Processing Letters 19, 535-552 (2009)

    6. A multilevel parallelization framework for high-order stencil computations
      H. Dursun, K. Nomura, L. Peng, R. Seymour, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta
      Proceedings of the 15th International Euro-Par Conference on Parallel Processing, pp.642-653 (2009)

    7. 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, and P. Vashishta
      Proceedings of the International Conference on Parallel and Distributed Processing Techniques and Applications (PDPTA) (2009)

    8. Application profiling on Cell-based clusters
      H. Dursun, K. J. Barker, D. J. Kerbyson, and S. Pakin
      Proceedings of IEEE International Parallel & Distributed Processing Symposium, pp.1-8 (2009)

    9. 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)

    10. 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)

    11. 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)

    12. 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)

    13. 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)

    14. 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)

    15. 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)

2008

    1. 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)

    2. Parallel lattice Boltzmann flow simulation on a low-cost PlayStation3 cluster
      K. Nomura, S. W. deLeeuw, R. K. Kalia, A. Nakano, L. Peng, R. Seymour, L. H. Yang, and P. Vashishta
      International Journal of Computational Science 2, 437-449 (2008)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

    9. 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)

    10. 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)

    11. 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)

    12. A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
      A. Nakano
      Computer Physics Communications 178, 280-289 (2008)

    13. 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)

2007

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. Pathfinder: a parallel search algorithm for concerted atomistic events
      A. Nakano
      Computer Physics Communications 176, 292-299 (2007)

    7. 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)

    8. Hypervelocity impact induced deformation modes in alpha-alumina
      C. Zhang, R. K. Kalia, A. Nakano, and P. Vashishta
      Applied Physics Letters 91, 071906 (2007)

    9. 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)

    10. 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)

    11. 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)

    12. 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)

2006

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

2005

    1. A crossover in the mechanical response of nanocrystalline ceramics
      I. Szlufarska, A. Nakano, and P. Vashishta
      Science 309, 911-914 (2005)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

    9. 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)

    10. 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)

    11. 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)

    12. 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)

    13. 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

    14. 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

    15. 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

2004

    1. 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)

    2. 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)

    3. Nanoindentation-induced amorphization in silicon carbide
      I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
      Applied Physics Letters 85, 378-380 (2004)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

2003

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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

    9. 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)

    10. High-dimensional data acquisition, computing, and visualization
      J. X. Chen and A. Nakano
      IEEE Computing in Science and Engineering 5 (2), 12-13 (2003)

    11. 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)

    12. 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)

    13. 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

2002

    1. 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)

    2. 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)

    3. 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. Rü (Annual Reviews, Palo Alto, CA, 2002) pp. 377-400

    4. 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

    5. 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)

    6. 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)

2001

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

    9. 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)

    10. 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)

    11. 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)

2000

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. 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)

    9. 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)

    10. 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)

    11. 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)

    12. 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)

    13. Atomistic simulations of nanostructures
      A. Nakano, R. K. Kalia, and P. Vashishta
      Solid State Physics (Tokyo) 35, 1-12 (2000)

1999

    1. 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)

    2. 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)

    3. Dynamic fracture analysis
      P. Vashishta and A. Nakano
      IEEE Computing in Science & Engineering 1 (5), 20-23 (1999)

    4. 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)

    5. 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)

    6. 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)

    7. 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)

    8. Multiresolution load balancing in curved space: the wavelet representation
      A. Nakano
      Concurrency: Practice and Experience 11, 343-353 (1999)

    9. 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)

    10. 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)

    11. 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

1998

    1. 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)

    2. 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)

    3. 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)

    4. 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)

    5. 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

1997

    1. 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)

    2. 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)

    3. 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)

    4. Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics
      A. Nakano
      Computer Physics Communications 104, 59-69 (1997)

    5. Fuzzy clustering approach to hierarchical molecular dynamics simulation of multiscale materials phenomena
      A. Nakano
      Computer Physics Communications 105, 139-150 (1997)

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