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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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
Mechanical behavior of ultralight nickel metamaterial
P. Rajak, A. Nakano, P. Vashishta and R. K. Kalia
Applied Physics Letters 118, 081902:1-4 (2021) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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Nanoindentation on monolayer MoS2 kirigami
B. Wang, A. Nakano, P. Vashishta, and R. K. Kalia
ACS Omega 4, 9952-9956 (2019)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
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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)
-
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)
-
Faceting, grain growth, and crack healing in alumina
P. Rajak, R. K. Kalia, A. Nakano, and P. Vashishta
ACS Nano 12, 9005-9010 (2018)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
Oxidation dynamics of aluminum nanorods
Y. Li, R. K. Kalia, A. Nakano, and P. Vashishta
Applied Physics Letters 106, 083101: 1-5 (2015)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
Self-replicating twins in nanowires
Z. Yuan and A. Nakano
Nano Letters 13, 4925-4930 (2013)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
Cholesterol translocation in a phospholipid membrane
A. Choubey, R. K. Kalia, N. Malmstadt, A. Nakano, and P. Vashishta
Biophysical Journal 104, 2429-2436 (2013)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
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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)
-
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)
-
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)
-
A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation
A. Nakano
Computer Physics Communications 178, 280-289 (2008)
-
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)
-
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)
-
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)
-
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)
-
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)
-
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)
-
Pathfinder: a parallel search algorithm for concerted atomistic events
A. Nakano
Computer Physics Communications 176, 292-299 (2007)
-
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)
-
Hypervelocity impact induced deformation modes in alpha-alumina
C. Zhang, R. K. Kalia, A. Nakano, and P. Vashishta
Applied Physics Letters 91, 071906 (2007)
-
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)
-
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)
-
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)
-
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)
-
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) -
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) -
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) -
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) -
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) -
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) -
A
crossover in the mechanical response of
nanocrystalline ceramics
I. Szlufarska, A. Nakano, and P. Vashishta
Science 309, 911-914 (2005) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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 -
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 -
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 -
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) -
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) -
Nanoindentation-induced
amorphization in silicon carbide
I. Szlufarska, R. K. Kalia, A. Nakano, and P. Vashishta
Applied Physics Letters 85, 378-380 (2004) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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 -
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) -
High-dimensional data
acquisition, computing, and visualization
J. X. Chen and A. Nakano
IEEE Computing in Science and Engineering 5 (2), 12-13 (2003) -
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) -
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) -
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 -
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)
-
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) -
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 -
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 -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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) -
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)
-
Atomistic simulations of nanostructures
A. Nakano, R. K. Kalia, and P. Vashishta
Solid State Physics (Tokyo) 35, 1-12 (2000) -
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) -
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) -
Dynamic fracture analysis
P. Vashishta and A. Nakano
IEEE Computing in Science & Engineering 1 (5), 20-23 (1999) -
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) -
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) -
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) -
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) -
Multiresolution load
balancing in curved space: the wavelet representation
A. Nakano
Concurrency: Practice and Experience 11, 343-353 (1999) -
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) -
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) -
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 -
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) -
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) -
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) -
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) -
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 -
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) -
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) -
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) -
Parallel multilevel
preconditioned conjugate-gradient approach to variable-charge
molecular dynamics
A. Nakano
Computer Physics Communications 104, 59-69 (1997) -
Fuzzy clustering
approach to hierarchical molecular dynamics simulation of multiscale
materials phenomena
A. Nakano
Computer Physics Communications 105, 139-150 (1997)