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    2024

  1. Thermoelectric Grain Boundary in Monolayer MoS2
    A. Irie, A. Aditya, K. Nomura, S. Fukushima, S. Hattori, R. K. Kalia, A. Nakano, V. Rodin, F. Shimojo, S. Tomiya, and P. Vashishta
    Journal of Physical Chemistry C 128, 16172–16178 (2024)
  2. Catalysis in extreme field environments: a theoretical case study of strongly ionized SiO2 nanoparticle surfaces
    T. M. Linker, R. Dagar, A. Feinberg, S. Sahel-Schackis, K. Nomura, A. Nakano, F. Shimojo, P. Vashishta, U. Bergmann, M. F. Kling, and A. M. Summers
    Journal of American Chemical Society 146, 27563-27570 (2024)
  3. Photoinduced negative differential resistance at a graphene/silicon interface: a nonadiabatic quantum molecular dynamics study
    H. Hokyo, K. Ito, R. K. Kalia, R. Kapadia, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    Journal of Physical Chemistry Letters 15, 9226-9232 (2024)
  4. Tracking surface charge dynamics on single nanoparticles
    R. Dagar, W. Zhang, P. Rosenberger, T. M. Linker, A. Sousa-Castillo, M. Neuhaus, S. Mitra, S. Biswas, A. Feinberg, A. M. Summers, A. Nakano, P. Vashishta, F. Shimojo, J. Wu, C. Costa Vera, S. Maier, E. Cortes, B. Bergues, and M. F. Kling
    Science Advances 10, eadp1890: 1-9 (2024)
  5. Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results
    R. Ma, N. Baradwaj, K. Nomura, A. Krishnamoorthy, R. K. Kalia, A. Nakano, P. Vashishta
    Journal of Chemical Physics 160, 134309: 1-20 (2024)
  6. Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition
    T. M. Linker, A. Krishnamoorthy, L. L. Daemen, A. J. Ramirez-Cuesta, K. Nomura, A. Nakano, Y. Q. Cheng, W. R. Hicks, A. I. Kolesnikov, and P. Vashishta
    Nature Communications 15, 3911: 1-12 (2024)
  7. Molecular autonomous pathfinder using deep reinforcement learning
    K. Nomura, A. Mishra, T. Sang, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Physical Chemistry Letters 15, 5288-5294 (2024)

    8. 2023

  8. Kibble-Zurek scaling of nonequilibrium phase transition in barium titanate
    N. Baradwaj, A. Krishnamoorthy, K. Nomura, A. Nakano, R. K. Kalia, and P. Vashishta
    Applied Physics Letters 123, 252901: 1-5 (2023)
  9. Inelastic neutron scattering study of phonon density of states of iodine oxides and first-principles calculations
    A. I. Kolesnikov, A. Krishnamoorthy, K. Nomura, Z. Wu, D. L. Abernathy, A. Huq, G. E. Granroth, K. O. Christe, R. Haiges, R. K. Kalia, A. Nakano, and Priya Vashishta
    Journal of Physical Chemistry Letters 14, 10080-10087 (2023)
  10. High-throughput computation and machine learning of refractive index of polymers
    A. Mishra, P. Rajak, A. Irie, S. Fukushima, R. K. Kalia, A. Nakano, K. Nomura, F. Shimojo, and P. Vashishta
    Applied Physics Letters 123, 121901: 1-5 (2023)
  11. Induction and ferroelectric switching of flux closure domains in strained PbTiO3 with neural network quantum molecular dynamics
    T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    Nano Letters 23, 7456-7462 (2023)
  12. Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics
    A.Mishra, L. Chen, Z. Li, K. Nomura, A. Krishnamoorthy, S. Fukushima, S. C. Tiwari, R. K. Kalia, A. Nakano, R. Ramprasad, G. Sotzing, Y. Cao, P. Vashishta
    Computational Materials Science 228, 112340 (2023)
  13. Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization
    H. Ibayashi, T. M. Razakh, L. Yang, T. Linker, M. Olguin, S. Hattori, Y. Luo, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta
    ISC High Performance, LNCS 13948, 223-239 (2023)
  14. Pressure-controlled layer-by-layer to continuous oxidation of ZrS2(001) surface
    L. Yang, R. Jaramillo, R. K. Kalia, A. Nakano, and P. Vashishta
    ACS Nano 17, 7576-7583 (2023)
  15. Wrinkles, ridges, miura-ori, and moiré patterns in MoSe2 using neural networks
    A. Aditya, A. Mishra, N. Baradwaj, K. Nomura, A. Nakano, P. Vashishta, and R. K. Kalia
    Journal of Physical Chemistry Letters 14, 1732-1739 (2023)

    16. 2022

  16. Squishing skyrmions: symmetry guided dynamic transformation of polar topologies under compression
    T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta
    Journal of Physical Chemistry Letters 13, 11335-11345 (2022)
  17. Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S
    M. Misawa, H. Hokyo, S. Fukushima, K. Shimamura, A. Koura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Scientific Reports 12, 19458: 1-8 (2022)
  18. Photoexcitation-induced nonthermal ultrafast loss of long-range order in GeTe
    L. Yang, S. C. Tiwari, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta, and P. S. Branicio
    Journal of Physical Chemistry Letters 13, 10230-10236 (2022)
  19. Towards computational polar-topotronics: multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO3/PbTiO3 nanowires
    T. Linker, S. Fukshima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta
    Frontiers in Nanotechnology 4, 884149: 1-7 (2022)
  20. Thickness dependence of dielectric constant of alumina films based on first-principles calculations
    S. Fukushima, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Applied Physics Letters 121, 062902: 1-5 (2022)
  21. Anisotropic atomistic shock response mechanisms of aramid crystals
    E. J. Gurniak, S. C. Tiwari, S. Hong, A. Nakano, R. K. Kalia, P. Vashishta, and P. S. Branicio
    Journal of Chemical Physics 157, 044105: 1-9 (2022)
  22. Hydrogen bonding in liquid ammonia
    A. Krishnamoorthy, K. Nomura, N. Baradwaj, K. Shimamura, R. Ma, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Physical Chemistry Letters 13, 7051-7057 (2022)
  23. A neural network for principle of least action
    B. Wang, S. Jackson, A. Nakano, K. Nomura, P. Vashishta, and R. K. Kalia
    Journal of Chemical Information and Modeling 62, 3346-3351 (2022)
  24. Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics
    T. Linker, K. Nomura, A. Aditya, S. Fukshima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, P. Rajak, K. Shimmura, F. Shimojo, and P. Vashishta
    Science Advances 8, eabk2625: 1-7 (2022)

    25. 2021

  25. Strategies towards development of alloy two-dimensional (2D) transitional metal di-chalcogenides: summary and prospective
    A. K. Singh, P. Kumbhakar, A. Krishnamoorthy, A. Nakano, K. K. Sadasivuni, P. Vashishta, A. K. Roy, V. Kochat, and C. S. Tiwary
    iScience 24, 103532: 1-15 (2021)
  26. Deep well trapping of hot carriers in hexagonal boron nitride coating of polymer dielectrics
    T. Linker, Y. Wang, A. Mishra, D. Kamal, Y. Cao, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, G. Sotzing, and P. Vashishta
    ACS Applied Materials Interfaces 13, 60393-60400 (2021)
  27. Electric-field-induced crossover of polarization reversal mechanisms in Al1-xScxN ferroelectrics
    A. Krishnamoorthy, S. C. Tiwari, A. Nakano, R. K. Kalia, and P. Vashishta
    Nanotechnology 32, 49LT02: 1-9 (2021)
  28. PND: Physics-informed neural-network software for molecular dynamics applications
    T. M. Razakh, B. Wang, S. Jackson, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta
    SoftwareX 15, 100789: 1-5 (2021)
  29. Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials
    P. Rajak, A. Krishnamoorthy, A. Mishra, R. K. Kalia, A. Nakano and P. Vashishta
    npj Computational Materials 7, 108: 1-9 (2021)
  30. Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials
    P. Rajak, B. Wang, K. Nomura, Y. Luo, A. Nakano, R. K. Kalia and P. Vashishta
    npj Computational Materials 7, 102: 1-8 (2021)
  31. Neural network quantum molecular dynamics, intermediate range order in GeSe2, and neutron scattering experiments
    P. Rajak, N. Baradwaj, K. Nomura, A. Krishnamoorthy, J. P. Rino, K. Shimamura, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Journal of Physical Chemistry Letters 12, 6020-6028 (2021)
  32. Dielectric polymer property prediction using recurrent neural networks with optimizations
    A. L. Nazarova, L. Yang, K. Liu, A. Mishra, R. K. Kalia, K. Nomura, A. Nakano, P. Vashishta, and P. Rajak
    Journal of Chemical Information and Modeling 61, 2175-2186 (2021)
  33. Dielectric constant of liquid water using neural network ab initio molecular dynamics
    A. Krishnamoorthy, K. Nomura, N. Baradwaj, K. Shimamura, P. Rajak, A. Mishra, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta
    Physical Review Letters 126, 216403:1-7 (2021)
  34. MISTIQS: an open-source software for performing quantum dynamics simulations on quantum computers
    C. Powers, L. Bassman, T. M. Linker, K. Nomura, S. Gulania, R. K. Kalia, A. Nakano, and P. Vashishta
    SoftwareX 14, 100696: 1-6 (2021)
  35. Mechanical behavior of ultralight nickel metamaterial
    P. Rajak, A. Nakano, P. Vashishta and R. K. Kalia
    Applied Physics Letters 118, 081902:1-4 (2021)
  36. Sulfurization of MoO3 in chemical vapor deposition synthesis of MoS2 enhanced by an H2S/H2 mixture
    S. Hong, S. Tiwari, A. Krishnamoorthy, K. Nomura, C. Sheng, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta
    Journal of Physical Chemistry Letters 12, 1997-2003 (2021)
  37. Lattice thermal transport in two-dimensional alloys and fractal heterostructures
    A. Krishnamoorthy, N. Baradwaj, A. Nakano, R. K. Kalia, and P. Vashishta
    Scientific Reports 11, 1656:1-8 (2021)
  38. EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics
    A. Krishnamoorthy, A. Mishra, D. kamal, S. Hong, K. Nomura, S. C. Tiwari, A. Nakano, R. K. Kalia, R. Ramprasad and P. Vashishta
    SoftwareX 13, 100663:1-9 (2021)
  39. Carrier-specific dynamics in 2H-MoTe2 observed by femtosecond soft X-ray absorption spectroscopy using an X-ray free-electron laser
    A. Britz, A. R. Attar, X. Zhang, H.-T. Chang, C. Nyby, A. Krishnamoorthy, S. H. Park, S. Kwon, M. Kim, D. Nordlund, S. Sainio, T. F. Heinz, S. R. Leone, A. M. Lindenberg, A. Nakano, P. Ajayan, P. Vashishta, D. Fritz, M.-F. Lin, and U. Bergmann
    Structural Dynamics 8, 014501:1-10 (2021)
  40. Domain-specific compilers for dynamic simulations of quantum materials on quantum computers
    L. Bassman, S. Gulania, C. Powers, R. Li, T. Linker, K. Liu, T. K. S. Kumar, R. K. Kalia, A. Nakano, and P. Vashishta
    Quantum Science and Technology 6, 014007: 1-12 (2021)

    41. 2020

  41. Tellurene photodetector with high gain and wide bandwidth
    C. Shen, Y. Liu, J. Wu, C. Xu, D. Cui, Z. Li, Q. Liu, Y. Li, Y. Wang, X. Cao, H. Kumazoe, F. Shimojo, A. Krishnamoorthy, R. K. Kalia, A. Nakano, P. Vashishta, M. R. Amer, A. N. Abbas, H. Wang, W. Wu, and C. Zhou
    ACS Nano 14, 303-310 (2020)
  42. Tape-time processing: kinetics and mechanisms of native oxidation of transition metal dichalcogenides ZrSxSe2-x and MoS2
    S. S. Jo, A. Singh, L. Yang, S. C. Tiwari, S. Hong, A. Krishnamoorthy, M. G. Sales, S. M. Oliver, J. Fox, R. L. Cavalero, D. W. Snyder, P. M. Vora, S. J. McDonnell, P. Vashishta, R. K. Kalia, A. Nakano, and R. Jaramillo
    Nano Letters 20, 8592-8599 (2020)
  43. Simultaneous observation of carrier-specific redistribution and coherent lattice dynamics in 2H-MoTe2 with femtosecond core-level spectroscopy
    A. R. Attar, H.-T. Chang, A. Britz, X. Zhang, M.-F. Lin, A. Krishnamoorthy, T. Linker, D. Fritz, D. M. Neumark, R. K. Kalia, A. Nakano, P. Ajayan, P. Vashishta, U. Bergmann, and S. R. Leone
    ACS Nano 14, 15829-15840 (2020)
  44. 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)
  45. 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)
  46. 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)
  47. 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)
  48. 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)
  49. 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)
  50. 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)
  51. 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)
  52. 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)
  53. 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)
  54. 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)
  55. 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)
  56. 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)
  57. 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)
  58. 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)
  59. 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)

    60. 2019

  60. 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)
  61. 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)
  62. 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)
  63. 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)
  64. 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 151, 124303:1-10  (2019)
  65. 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)
  66. 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)
  67. 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)
  68. 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)
  69. 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 10, 3937-3943  (2019)
  70. 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)
  71. 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)
  72. Nanoindentation on monolayer MoS2 kirigami
    B. Wang, A. Nakano, P. Vashishta, and R. K. Kalia
    ACS Omega 4, 9952-9956  (2019)
  73. 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)
  74. 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)
  75. 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)
  76. 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)
  77. 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)
  78. 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)

    79. 2018

  79. 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)
  80. 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)
  81. 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)
  82. 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)
  83. 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)
  84. 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)
  85. 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)
  86. Faceting, grain growth, and crack healing in alumina
    P. Rajak, R. K. Kalia, A. Nakano, and P. Vashishta
    ACS Nano 12, 9005-9010  (2018)
  87. 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)
  88. 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)
  89. 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)
  90. 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)
  91. 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)
  92. 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)
  93. 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)
  94. 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)
  95. 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)
  96. 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)

    97. 2017

  97. 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)
  98. 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)
  99. 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)
  100. 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)
  101. 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)
  102. 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)
  103. 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)
  104. 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)
  105. 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)

    106. 2016

  106. 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)
  107. 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)
  108. 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)
  109. 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)
  110. 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)
  111. 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)

    112. 2015

  112. 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)
  113. 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)
  114. 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)
  115. 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)
  116. Oxidation dynamics of aluminum nanorods
    Y. Li, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 106, 083101: 1-5  (2015)
  117. 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)

    118. 2014

  118. 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)
  119. 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)
  120. 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)
  121. 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)
  122. 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)
  123. 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)
  124. 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)
  125. 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)
  126. 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)

    127. 2013

  127. 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)
  128. 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)
  129. Self-replicating twins in nanowires
    Z. Yuan and A. Nakano
    Nano Letters 13, 4925-4930  (2013)
  130. 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)
  131. 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)
  132. 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)
  133. 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)
  134. 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)
  135. 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)
  136. 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)
  137. Cholesterol translocation in a phospholipid membrane
    A. Choubey, R. K. Kalia, N. Malmstadt, A. Nakano, and P. Vashishta
    Biophysical Journal 104, 2429-2436  (2013)
  138. 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)
  139. 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)
  140. 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)
  141. 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)
  142. 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)

    143. 2012

  143. 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)
  144. 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)
  145. 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)
  146. 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)
  147. 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)
  148. 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)
  149. 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)
  150. 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)

    151. 2011

  151. 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)
  152. 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)
  153. 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)
  154. 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)
  155. 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)
  156. 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)
  157. 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)
  158. 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)
  159. 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)
  160. 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)
  161. 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)

    162. 2010

  162. 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)
  163. 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)
  164. 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)
  165. 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)
  166. 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)
  167. 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)
  168. 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)
  169. 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)

    170. 2009

  170. 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)
  171. 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)
  172. 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)
  173. 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)
  174. 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)
  175. 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)
  176. 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)
  177. 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)
  178. 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)
  179. 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)
  180. 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)
  181. 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)
  182. 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)
  183. 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)
  184. 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)

    185. 2008

  185. 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)
  186. 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)
  187. 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)
  188. 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)
  189. 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)
  190. 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)
  191. 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)
  192. 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)
  193. 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)
  194. 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)
  195. 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)
  196. A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
    A. Nakano
    Computer Physics Communications 178, 280-289  (2008)
  197. 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)

    198. 2007

  198. 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)
  199. 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)
  200. 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)
  201. 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)
  202. 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)
  203. Pathfinder: a parallel search algorithm for concerted atomistic events
    A. Nakano
    Computer Physics Communications 176, 292-299  (2007)
  204. 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)
  205. Hypervelocity impact induced deformation modes in alpha-alumina
    C. Zhang, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 91, 071906  (2007)
  206. 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)
  207. 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)
  208. 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)
  209. 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)

    210. 2006

  210. 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)
  211. 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)
  212. 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)
  213. 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)
  214. 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)
  215. 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)

    216. 2005

  216. A crossover in the mechanical response of nanocrystalline ceramics
    I. Szlufarska, A. Nakano, and P. Vashishta
    Science 309, 911-914 (2005)
  217. 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)
  218. 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)
  219. 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)
  220. 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)
  221. 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)
  222. 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)
  223. 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)
  224. 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)
  225. 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)
  226. 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)
  227. 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)
  228. 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
  229. 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
  230. 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

    231. 2004

  231. 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)
  232. 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)
  233. Nanoindentation-induced amorphization in silicon carbide
    I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
    Applied Physics Letters 85, 378-380 (2004)
  234. 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)
  235. 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)
  236. 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)
  237. 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)
  238. 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)

    239. 2003

  239. 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)
  240. 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)
  241. 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)
  242. 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)
  243. 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)
  244. 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)
  245. 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)
  246. 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
  247. 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)
  248. High-dimensional data acquisition, computing, and visualization
    J. X. Chen and A. Nakano
    IEEE Computing in Science and Engineering 5 (2), 12-13 (2003)
  249. 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)
  250. 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)
  251. 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

    252. 2002

  252. 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)
  253. 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)
  254. 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
  255. 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
  256. 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)
  257. 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)

    258. 2001

  258. 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)
  259. 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)
  260. 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)
  261. 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)
  262. 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)
  263. 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)
  264. 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)
  265. 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)
  266. 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)
  267. 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)
  268. 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)

    269. 2000

  269. 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)
  270. 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)
  271. 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)
  272. 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)
  273. 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)
  274. 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)
  275. 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)
  276. 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)
  277. 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)
  278. 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)
  279. 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)
  280. 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)
  281. Atomistic simulations of nanostructures
    A. Nakano, R. K. Kalia, and P. Vashishta
    Solid State Physics (Tokyo) 35, 1-12 (2000)

    282. 1999

  282. 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)
  283. 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)
  284. Dynamic fracture analysis
    P. Vashishta and A. Nakano
    IEEE Computing in Science & Engineering 1 (5), 20-23 (1999)
  285. 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)
  286. 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)
  287. 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)
  288. 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)
  289. Multiresolution load balancing in curved space: the wavelet representation
    A. Nakano
    Concurrency: Practice and Experience 11, 343-353 (1999)
  290. 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)
  291. 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)
  292. 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

    293. 1998

  293. 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)
  294. 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)
  295. 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)
  296. 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)
  297. 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

    298. 1997

  298. 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)
  299. 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)
  300. 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)
  301. Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics
    A. Nakano
    Computer Physics Communications 104, 59-69 (1997)
  302. 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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