Aiichiro Nakano - Publications

Affiliations: 
Aiichiro Nakano University of Southern California, Los Angeles, CA, United States 

322 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2022 Linker T, Nomura KI, Fukushima S, Kalia RK, Krishnamoorthy A, Nakano A, Shimamura K, Shimojo F, Vashishta P. Squishing Skyrmions: Symmetry-Guided Dynamic Transformation of Polar Topologies Under Compression. The Journal of Physical Chemistry Letters. 13: 11335-11345. PMID 36454058 DOI: 10.1021/acs.jpclett.2c03029  0.489
2022 Misawa M, Hokyo H, Fukushima S, Shimamura K, Koura A, Shimojo F, Kalia RK, Nakano A, Vashishta P. Defect-free and crystallinity-preserving ductile deformation in semiconducting AgS. Scientific Reports. 12: 19458. PMID 36376359 DOI: 10.1038/s41598-022-24004-z  0.474
2022 Yang L, Tiwari SC, Fukushima S, Shimojo F, Kalia RK, Nakano A, Vashishta P, Branicio PS. Photoexcitation-Induced Nonthermal Ultrafast Loss of Long-Range Order in GeTe. The Journal of Physical Chemistry Letters. 10230-10236. PMID 36300798 DOI: 10.1021/acs.jpclett.2c02448  0.475
2022 Gurniak EJ, Tiwari SC, Hong S, Nakano A, Kalia RK, Vashishta P, Branicio PS. Anisotropic atomistic shock response mechanisms of aramid crystals. The Journal of Chemical Physics. 157: 044105. PMID 35922358 DOI: 10.1063/5.0102293  0.443
2022 Krishnamoorthy A, Nomura KI, Baradwaj N, Shimamura K, Ma R, Fukushima S, Shimojo F, Kalia RK, Nakano A, Vashishta P. Hydrogen Bonding in Liquid Ammonia. The Journal of Physical Chemistry Letters. 7051-7057. PMID 35900140 DOI: 10.1021/acs.jpclett.2c01608  0.427
2022 Wang B, Jackson S, Nakano A, Nomura KI, Vashishta P, Kalia R, Stevens M. Neural Network for Principle of Least Action. Journal of Chemical Information and Modeling. PMID 35786887 DOI: 10.1021/acs.jcim.2c00515  0.489
2022 Linker T, Nomura KI, Aditya A, Fukshima S, Kalia RK, Krishnamoorthy A, Nakano A, Rajak P, Shimmura K, Shimojo F, Vashishta P. Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics. Science Advances. 8: eabk2625. PMID 35319991 DOI: 10.1126/sciadv.abk2625  0.5
2021 Singh AK, Kumbhakar P, Krishnamoorthy A, Nakano A, Sadasivuni KK, Vashishta P, Roy AK, Kochat V, Tiwary CS. Review of strategies toward the development of alloy two-dimensional (2D) transition metal dichalcogenides. Iscience. 24: 103532. PMID 34917904 DOI: 10.1016/j.isci.2021.103532  0.422
2021 Linker T, Wang Y, Mishra A, Kamal D, Cao Y, Kalia RK, Nakano A, Ramprasad R, Shimojo F, Sotzing G, Vashishta P. Deep Well Trapping of Hot Carriers in a Hexagonal Boron Nitride Coating of Polymer Dielectrics. Acs Applied Materials & Interfaces. PMID 34890506 DOI: 10.1021/acsami.1c14587  0.439
2021 Krishnamoorthy A, Tiwari SC, Nakano A, Kalia R, Vashishta P. Electric-field-induced crossover of polarization reversal mechanisms in AlScN ferroelectrics. Nanotechnology. PMID 34433137 DOI: 10.1088/1361-6528/ac20fc  0.479
2021 Rajak P, Baradwaj N, Nomura KI, Krishnamoorthy A, Rino JP, Shimamura K, Fukushima S, Shimojo F, Kalia R, Nakano A, Vashishta P. Neural Network Quantum Molecular Dynamics, Intermediate Range Order in GeSe, and Neutron Scattering Experiments. The Journal of Physical Chemistry Letters. 6020-6028. PMID 34165308 DOI: 10.1021/acs.jpclett.1c01272  0.501
2021 Krishnamoorthy A, Nomura KI, Baradwaj N, Shimamura K, Rajak P, Mishra A, Fukushima S, Shimojo F, Kalia R, Nakano A, Vashishta P. Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics. Physical Review Letters. 126: 216403. PMID 34114857 DOI: 10.1103/PhysRevLett.126.216403  0.48
2021 Nazarova AL, Yang L, Liu K, Mishra A, Kalia RK, Nomura KI, Nakano A, Vashishta P, Rajak P. Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations. Journal of Chemical Information and Modeling. PMID 33871989 DOI: 10.1021/acs.jcim.0c01366  0.408
2021 Hong S, Tiwari S, Krishnamoorthy A, Nomura KI, Sheng C, Kalia RK, Nakano A, Shimojo F, Vashishta P. Sulfurization of MoO in the Chemical Vapor Deposition Synthesis of MoS Enhanced by an HS/H Mixture. The Journal of Physical Chemistry Letters. 1997-2003. PMID 33596379 DOI: 10.1021/acs.jpclett.0c03280  0.451
2021 Britz A, Attar AR, Zhang X, Chang HT, Nyby C, Krishnamoorthy A, Park SH, Kwon S, Kim M, Nordlund D, Sainio S, Heinz TF, Leone SR, Lindenberg AM, Nakano A, et al. Carrier-specific dynamics in 2H-MoTe observed by femtosecond soft x-ray absorption spectroscopy using an x-ray free-electron laser. Structural Dynamics (Melville, N.Y.). 8: 014501. PMID 33511247 DOI: 10.1063/4.0000048  0.415
2021 Krishnamoorthy A, Baradwaj N, Nakano A, Kalia RK, Vashishta P. Lattice thermal transport in two-dimensional alloys and fractal heterostructures. Scientific Reports. 11: 1656. PMID 33462269 DOI: 10.1038/s41598-021-81055-4  0.457
2020 Tiwari SC, Kalia RK, Nakano A, Shimojo F, Vashishta P, Branicio PS. Photoexcitation Induced Ultrafast Nonthermal Amorphization in SbTe. The Journal of Physical Chemistry Letters. 10242-10249. PMID 33210918 DOI: 10.1021/acs.jpclett.0c02521  0.497
2020 Jo SS, Singh A, Yang L, Tiwari SC, Hong S, Krishnamoorthy A, Sales MG, Oliver SM, Fox J, Cavalero RL, Snyder DW, Vora PM, McDonnell SJ, Vashishta P, Kalia RK, ... Nakano A, et al. Growth Kinetics and Atomistic Mechanisms of Native Oxidation of ZrSSe and MoS Crystals. Nano Letters. PMID 33180506 DOI: 10.1021/acs.nanolett.0c03263  0.436
2020 Linker T, Tiwari S, Fukushima S, Kalia RK, Krishnamoorthy A, Nakano A, Nomura KI, Shimamura K, Shimojo F, Vashishta P. Optically Induced Three-Stage Picosecond Amorphization in Low-Temperature SrTiO. The Journal of Physical Chemistry Letters. 9605-9612. PMID 33124829 DOI: 10.1021/acs.jpclett.0c02873  0.48
2020 Attar AR, Chang HT, Britz A, Zhang X, Lin MF, Krishnamoorthy A, Linker T, Fritz D, Neumark DM, Kalia RK, Nakano A, Ajayan P, Vashishta P, Bergmann U, Leone SR. Simultaneous Observation of Carrier-Specific Redistribution and Coherent Lattice Dynamics in 2H-MoTe with Femtosecond Core-Level Spectroscopy. Acs Nano. PMID 33085888 DOI: 10.1021/acsnano.0c06988  0.479
2020 Sajib MSJ, Wei Y, Mishra A, Zhang L, Nomura KI, Kalia RK, Vashishta P, Nakano A, Murad S, Wei T. Atomistic Simulations of Biofouling and Molecular Transfer of Crosslinked Aromatic Polyamide Membrane for Desalination. Langmuir : the Acs Journal of Surfaces and Colloids. PMID 32460500 DOI: 10.1021/Acs.Langmuir.0C01308  0.511
2020 Misawa M, Fukushima S, Koura A, Shimamura K, Shimojo F, Tiwari S, Nomura KI, Kalia RK, Nakano A, Vashishta P. Application of First-Principles-Based Artificial Neural Network Potentials to Multiscale-Shock Dynamics Simulations on Solid Materials. The Journal of Physical Chemistry Letters. 4536-4541. PMID 32443935 DOI: 10.1021/Acs.Jpclett.0C00637  0.548
2020 Jiang Y, Deng S, Hong SW, Tiwari SC, Chen H, Nomura KI, Kalia RK, Nakano A, Vashishta PD, Zachariah MR, Zheng X. Synergistically Chemical and Thermal Coupling between Graphene Oxide and Graphene Fluoride for Enhancing Aluminum Combustion. Acs Applied Materials & Interfaces. PMID 31950820 DOI: 10.1021/Acsami.9B20397  0.481
2020 Bassman L, Liu K, Krishnamoorthy A, Linker T, Geng Y, Shebib D, Fukushima S, Shimojo F, Kalia RK, Nakano A, Vashishta P. Towards simulation of the dynamics of materials on quantum computers Physical Review B. 101. DOI: 10.1103/Physrevb.101.184305  0.53
2020 Sveinsson HA, Hafreager A, Kalia RK, Nakano A, Vashishta P, Malthe-Sørenssen A. Direct Atomic Simulations of Facet Formation and Equilibrium Shapes of SiC Nanoparticles Crystal Growth & Design. 20: 2147-2152. DOI: 10.1021/Acs.Cgd.9B00612  0.51
2020 Nomura K, Kalia RK, Nakano A, Rajak P, Vashishta P. RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution Softwarex. 11: 100389. DOI: 10.1016/J.Softx.2019.100389  0.561
2020 Krishnamoorthy A, Mishra A, Grabar N, Baradwaj N, K. Kalia R, Nakano A, Vashishta P. Evolutionary multi-objective optimization and Pareto-frontal uncertainty quantification of interatomic forcefields for thermal conductivity simulations Computer Physics Communications. 254: 107337. DOI: 10.1016/J.Cpc.2020.107337  0.522
2020 Zheng S, Javidpour L, Sahimi M, Shing KS, Nakano A. sDMD: An open source program for discontinuous molecular dynamics simulation of protein folding and aggregation Computer Physics Communications. 247: 106873. DOI: 10.1016/J.Cpc.2019.106873  0.405
2020 Liu J, Mohan A, Kalia RK, Nakano A, Nomura K, Vashishta P, Yao K. Boltzmann machine modeling of layered MoS2 synthesis on a quantum annealer Computational Materials Science. 173: 109429. DOI: 10.1016/J.Commatsci.2019.109429  0.509
2020 Huang S, Hong S, Su Y, Jiang Y, Fukushima S, Gill TM, Yilmaz NED, Tiwari S, Nomura K, Kalia RK, Nakano A, Shimojo F, Vashishta P, Chen M, Zheng X. Enhancing combustion performance of nano-Al/PVDF composites with β-PVDF Combustion and Flame. 219: 467-477. DOI: 10.1016/J.Combustflame.2020.06.011  0.48
2020 Ning J, Martinez JC, Momand J, Zhang H, Tiwari SC, Shimojo F, Nakano A, Kalia RK, Vashishta P, Branicio PS, Kooi BJ, Simpson RE. Differences in Sb2Te3 growth by pulsed laser and sputter deposition Acta Materialia. 200: 811-820. DOI: 10.1016/J.Actamat.2020.09.035  0.492
2020 Zhao H, Wang B, Liu F, Yan X, Wang H, Leong WS, Stevens MJ, Vashishta P, Nakano A, Kong J, Kalia R, Wang H. Fluidic Flow Assisted Deterministic Folding of Van der Waals Materials Advanced Functional Materials. 30: 1908691. DOI: 10.1002/Adfm.201908691  0.449
2019 Jackson S, Nakano A, Vashishta P, Kalia RK. Electrostrictive Cavitation in Water Induced by a SnO Nanoparticle. Acs Omega. 4: 22274-22279. PMID 31909310 DOI: 10.1021/acsomega.9b00979  0.45
2019 Linker TM, Tiwari SC, Kumazoe H, Fukushima S, Kalia RK, Nakano A, Ramprasad R, Shimojo F, Vashishta PD. Field-Induced Carrier Localization Transition in Dielectric Polymers. The Journal of Physical Chemistry Letters. PMID 31867972 DOI: 10.1021/Acs.Jpclett.9B03147  0.516
2019 Shen C, Liu Y, Wu J, Xu C, Cui D, Li Z, Liu Q, Li Y, Wang Y, Cao X, Kumazoe H, Shimojo F, Krishnamoorthy A, Kalia RK, Nakano A, et al. Tellurene Photodetector with High Gain and Wide Bandwidth. Acs Nano. PMID 31860271 DOI: 10.1021/Acsnano.9B04507  0.5
2019 Tiwari SC, Shimamura K, Mishra A, Shimojo F, Nakano A, Kalia RK, Vashishta PD, Branicio PS. Hydrogen Bond Preserving Stress Release Mechanism Is Key to the Resilience of Aramid Fibers. The Journal of Physical Chemistry. B. PMID 31644290 DOI: 10.1021/Acs.Jpcb.9B08168  0.505
2019 Shimamura K, Fukushima S, Koura A, Shimojo F, Misawa M, Kalia RK, Nakano A, Vashishta P, Matsubara T, Tanaka S. Guidelines for creating artificial neural network empirical interatomic potential from first-principles molecular dynamics data under specific conditions and its application to α-AgSe. The Journal of Chemical Physics. 151: 124303. PMID 31575208 DOI: 10.1063/1.5116420  0.551
2019 Wang B, Nakano A, Vashishta PD, Kalia RK. Nanoindentation on Monolayer MoS Kirigami. Acs Omega. 4: 9952-9956. PMID 31460087 DOI: 10.1021/acsomega.9b00771  0.508
2019 Prezhdo OV, Li L, Lin MF, Zhang X, Britz A, Nakano A, Bergmann U, Fritz DM, Hoffmann MC, Vashishta PD, Krishnamoorthy A, Kalia RK, Ajayan PM, Ma R. Phonon-Suppressed Auger Scattering of Charge Carriers in Defective Two-Dimensional Transition Metal Dichalcogenides. Nano Letters. PMID 31434484 DOI: 10.1021/Acs.Nanolett.9B02005  0.519
2019 Apte A, Krishnamoorthy A, Hachtel JA, Susarla S, Yoon J, Sassi LM, Bharadwaj P, Tour JM, Idrobo JC, Kalia RK, Nakano A, Vashishta PD, Tiwary CS, Ajayan PM. Two-dimensional Lateral Epitaxy of 2H (MoSe2) - 1T' (ReSe2) Phases. Nano Letters. PMID 31356089 DOI: 10.1021/Acs.Nanolett.9B02476  0.511
2019 Kumazoe H, Fukushima S, Tiwari S, Kim C, Huan TD, Kalia RK, Nakano A, Ramprasad R, Shimojo F, Vashishta P. Hot-Carrier Dynamics and Chemistry in Dielectric Polymers. The Journal of Physical Chemistry Letters. 3937-3943. PMID 31264426 DOI: 10.1021/Acs.Jpclett.9B01344  0.516
2019 Krishnamoorthy A, Lin MF, Zhang X, Weninger C, Ma R, Britz A, Tiwary CS, Kochat V, Apte A, Yang J, Park S, Li R, Shen X, Wang X, Kalia R, ... Nakano A, et al. Optical Control of Non-Equilibrium Phonon Dynamics. Nano Letters. PMID 31260315 DOI: 10.1021/Acs.Nanolett.9B01179  0.536
2019 Hong S, Nomura KI, Krishnamoorthy A, Rajak P, Sheng C, Kalia RK, Nakano A, Vashishta PD. Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS Crystal-Phases. The Journal of Physical Chemistry Letters. PMID 31046288 DOI: 10.1021/Acs.Jpclett.9B00425  0.53
2019 Misawa M, Hashimoto H, Kalia RK, Matsumoto S, Nakano A, Shimojo F, Takada J, Tiwari S, Tsuruta K, Vashishta P. Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles. Scientific Reports. 9: 1828. PMID 30755700 DOI: 10.1038/S41598-019-38540-8  0.527
2019 Rajak P, Kalia RK, Nakano A, Vashishta P. Neural Network Analysis of Dynamic Fracture in a Layered Material Mrs Advances. 4: 1109-1117. DOI: 10.1557/Adv.2018.673  0.538
2019 Li Y, Nomura K, Insley JA, Morozov V, Kumaran K, Romero NA, Goddard WA, Kalia RK, Nakano A, Vashishta P. Scalable Reactive Molecular Dynamics Simulations for Computational Synthesis Computing in Science & Engineering. 21: 64-75. DOI: 10.1109/Mcse.2018.110150043  0.584
2019 Fukushima S, Ushijima E, Kumazoe H, Koura A, Shimojo F, Shimamura K, Misawa M, Kalia RK, Nakano A, Vashishta P. Thermodynamic integration by neural network potentials based on first-principles dynamic calculations Physical Review B. 100. DOI: 10.1103/Physrevb.100.214108  0.489
2019 Rajak P, Krishnamoorthy A, Nakano A, Vashishta P, Kalia R. Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis Physical Review B. 100. DOI: 10.1103/Physrevb.100.014108  0.546
2019 Fukushima S, Tiwari S, Kumazoe H, Kalia RK, Nakano A, Shimojo F, Vashishta P. Effects of chemical defects on anisotropic dielectric response of polyethylene Aip Advances. 9: 045022. DOI: 10.1063/1.5093566  0.499
2019 Krishnamoorthy A, Rajak P, Norouzzadeh P, Singh DJ, Kalia RK, Nakano A, Vashishta P. Thermal conductivity of MoS2 monolayers from molecular dynamics simulations Aip Advances. 9: 035042. DOI: 10.1063/1.5085336  0.517
2019 Tung I, Krishnamoorthy A, Sadasivam S, Zhou H, Zhang Q, Seyler KL, Clark G, Mannebach EM, Nyby C, Ernst F, Zhu D, Glownia JM, Kozina ME, Song S, Nelson S, ... Nakano A, et al. Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface X-ray scattering Nature Photonics. 13: 425-430. DOI: 10.1038/S41566-019-0387-5  0.525
2019 Shimojo F, Fukushima S, Kumazoe H, Misawa M, Ohmura S, Rajak P, Shimamura K, Bassman L, Tiwari S, Kalia RK, Nakano A, Vashishta P. QXMD: An open-source program for nonadiabatic quantum molecular dynamics Softwarex. 10: 100307. DOI: 10.1016/J.Softx.2019.100307  0.563
2019 Horton BK, Kalia RK, Moen E, Nakano A, Nomura K, Qian M, Vashishta P, Hafreager A. Game-Engine-Assisted Research platform for Scientific computing (GEARS) in Virtual Reality Softwarex. 9: 112-116. DOI: 10.1016/J.Softx.2019.01.009  0.492
2019 Rizzo CB, Nakano A, de Barros FP. PAR2: Parallel Random Walk Particle Tracking Method for solute transport in porous media Computer Physics Communications. 239: 265-271. DOI: 10.1016/J.Cpc.2019.01.013  0.326
2019 Kunaseth M, Hannongbua S, Nakano A. Shift/collapse on neighbor list (SC-NBL): Fast evaluation of dynamic many-body potentials in molecular dynamics simulations Computer Physics Communications. 235: 88-94. DOI: 10.1016/J.Cpc.2018.09.021  0.78
2018 Zhou G, Rajak P, Susarla S, Ajayan PM, Kalia RK, Nakano A, Vashishta P. Molecular Simulation of MoS Exfoliation. Scientific Reports. 8: 16761. PMID 30425294 DOI: 10.1038/S41598-018-35008-Z  0.563
2018 Wang B, Kalia RK, Nakano A, Vashishta PD. Dewetting of monolayer water and isopropanol between MoS nanosheets. Scientific Reports. 8: 16704. PMID 30420653 DOI: 10.1038/S41598-018-35163-3  0.526
2018 Jiang Y, Deng S, Hong S, Zhao J, Huang S, Wu CC, Gottfried JL, Nomura KI, Li Y, Tiwari S, Kalia RK, Vashishta P, Nakano A, Zheng X. Energetic Performance of Optically Activated Aluminum/Graphene Oxide Composites. Acs Nano. PMID 30335365 DOI: 10.1021/Acsnano.8B06217  0.474
2018 Shimamura K, Shimojo F, Nakano A, Tanaka S. Ab initio molecular dynamics study of prebiotic production processes of organic compounds at meteorite impacts on ocean. Journal of Computational Chemistry. PMID 30306615 DOI: 10.1002/Jcc.25606  0.307
2018 Sheng C, Hong S, Krishnamoorthy A, Kalia RK, Nakano A, Shimojo F, Vashishta P. Role of H transfer in the Gas-Phase Sulfidation Process of MoO: A Quantum Molecular Dynamics Study. The Journal of Physical Chemistry Letters. PMID 30296091 DOI: 10.1021/Acs.Jpclett.8B02151  0.55
2018 Rajak P, Kalia RK, Nakano A, Vashishta P. Faceting, Grain Growth, and Crack Healing in Alumina. Acs Nano. PMID 30074760 DOI: 10.1021/Acsnano.8B02484  0.495
2018 Bassman L, Krishnamoorthy A, Kumazoe H, Misawa M, Shimojo F, Kalia RK, Nakano A, Vashishta P. Electronic Origin of Optically-Induced Sub-Picosecond Lattice Dynamics in MoSe Monolayer. Nano Letters. PMID 29990437 DOI: 10.1021/Acs.Nanolett.8B00474  0.572
2018 Kumazoe H, Krishnamoorthy A, Bassman L, Kalia R, Nakano A, Shimojo F, Vashishta P. Photo-induced lattice contraction in layered materials. Journal of Physics. Condensed Matter : An Institute of Physics Journal. PMID 29957601 DOI: 10.1088/1361-648X/Aad022  0.546
2018 Apte A, Kochat V, Rajak P, Krishnamoorthy A, Manimunda P, Hachtel J, Idrobo JC, Syed Amanulla SA, Vashishta P, Nakano A, Kalia RK, Tiwary CS, Ajayan PM. Structural Phase Transformation in Strained Monolayer MoWSe2 alloy. Acs Nano. PMID 29481059 DOI: 10.1021/Acsnano.8B00248  0.525
2018 Krishnamoorthy A, Bassman L, Kalia RK, Nakano A, Shimojo F, Vashishta P. Semiconductor-metal structural phase transformation in MoTe2 monolayers by electronic excitation. Nanoscale. PMID 29334101 DOI: 10.1039/C7Nr07890K  0.507
2018 Mishra A, Rajak P, Tiwari S, Sheng C, Krishnamoorthy A, Nakano A, Kalia R, Vashishta P. Atomistic Study of Wet-heat Resistance of Calcium Dipicolinate in the Core of Spores Mrs Advances. 3: 1457-1462. DOI: 10.1557/Adv.2018.68  0.511
2018 Hong S, Krishnamoorthy A, Sheng C, Kalia RK, Nakano A, Vashishta P. A Reactive Molecular Dynamics Study of Atomistic Mechanisms During Synthesis of MoS2 Layers by Chemical Vapor Deposition Mrs Advances. 3: 307-311. DOI: 10.1557/Adv.2018.67  0.57
2018 Bassman L, Rajak P, Kalia RK, Nakano A, Sha F, Aykol M, Huck P, Persson K, Sun J, Singh DJ, Vashishta P. Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures Mrs Advances. 3: 397-402. DOI: 10.1557/Adv.2018.260  0.498
2018 Bassman L, Krishnamoorthy A, Nakano A, Kalia RK, Kumazoe H, Misawa M, Shimojo F, Vashishta P. Picosecond Electronic and Structural Dynamics in Photo-excited Monolayer MoSe2 Mrs Advances. 3: 391-396. DOI: 10.1557/Adv.2018.259  0.571
2018 Kumazoe H, Krishnamoorthy A, Bassman L, Shimojo F, Kalia RK, Nakano A, Vashishta P. Photo-induced Contraction of Layered Materials Mrs Advances. 3: 333-338. DOI: 10.1557/Adv.2018.127  0.562
2018 Krishnamoorthy A, Bassman L, Kalia RK, Nakano A, Shimojo F, Vashishta P. Kinetics and Atomic Mechanisms of Structural Phase Transformations in Photoexcited Monolayer TMDCs Mrs Advances. 3: 345-350. DOI: 10.1557/Adv.2018.122  0.499
2018 He Y, Nomura K, Kalia RK, Nakano A, Vashishta P. Structure and dynamics of water confined in nanoporous carbon Physical Review Materials. 2. DOI: 10.1103/Physrevmaterials.2.115605  0.497
2018 Apte A, Bianco E, Krishnamoorthy A, Yazdi S, Rao R, Glavin N, Kumazoe H, Varshney V, Roy A, Shimojo F, Ringe E, Kalia RK, Nakano A, Tiwary CS, Vashishta P, et al. Polytypism in ultrathin tellurium 2d Materials. 6: 015013. DOI: 10.1088/2053-1583/AAE7F6  0.381
2018 Mishra A, Krishnamoorthy A, Rajak P, Tiwari S, Sheng C, Kalia RK, Nakano A, Vashishta P. Free energy of hydration and heat capacity of calcium dipicolinate in Bacillus spore cores Applied Physics Letters. 113: 113702. DOI: 10.1063/1.5048507  0.515
2018 Rajak P, Mishra A, Sheng C, Tiwari S, Kalia RK, Nakano A, Vashishta P. Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals Applied Physics Letters. 112: 211604. DOI: 10.1063/1.5025936  0.514
2018 Branicio PS, Zhang J, Rino JP, Nakano A, Kalia RK, Vashishta P. Plane shock loading on mono- and nano-crystalline silicon carbide Applied Physics Letters. 112: 111909. DOI: 10.1063/1.5025583  0.542
2018 Branicio PS, Zhang J, Rino JP, Nakano A, Kalia RK, Vashishta P. Shock-induced microstructural response of mono- and nanocrystalline SiC ceramics Journal of Applied Physics. 123: 145902. DOI: 10.1063/1.5023915  0.509
2018 Bassman L, Rajak P, Kalia RK, Nakano A, Sha F, Sun J, Singh DJ, Aykol M, Huck P, Persson K, Vashishta P. Active learning for accelerated design of layered materials Npj Computational Materials. 4. DOI: 10.1038/s41524-018-0129-0  0.367
2018 Hong S, Sheng C, Krishnamoorthy A, Rajak P, Tiwari S, Nomura K, Misawa M, Shimojo F, Kalia RK, Nakano A, Vashishta P. Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations The Journal of Physical Chemistry C. 122: 7494-7503. DOI: 10.1021/Acs.Jpcc.7B12035  0.56
2018 Apte A, Krishnamoorthy A, Hachtel JA, Susarla S, Idrobo JC, Nakano A, Kalia RK, Vashishta P, Tiwary CS, Ajayan PM. Telluride-Based Atomically Thin Layers of Ternary Two-Dimensional Transition Metal Dichalcogenide Alloys Chemistry of Materials. 30: 7262-7268. DOI: 10.1021/Acs.Chemmater.8B03444  0.492
2017 Ghosh S, Niu S, Yankova M, Mecklenburg M, King SM, Ravichandran J, Kalia RK, Nakano A, Vashishta P, Setlow P. Analysis of killing of growing cells and dormant and germinated spores of Bacillus species by black silicon nanopillars. Scientific Reports. 7: 17768. PMID 29259282 DOI: 10.1038/S41598-017-18125-Z  0.456
2017 Misawa M, Tiwari S, Hong S, Krishnamoorthy A, Shimojo F, Kalia RK, Nakano A, Vashishta P. Reactivity of Sulfur Molecules on MoO3 (010) Surface. The Journal of Physical Chemistry Letters. 6206-6210. PMID 29220193 DOI: 10.1021/Acs.Jpclett.7B03011  0.534
2017 Lin MF, Kochat V, Krishnamoorthy A, Bassman L, Weninger C, Zheng Q, Zhang X, Apte A, Tiwary CS, Shen X, Li R, Kalia R, Ajayan P, Nakano A, Vashishta P, et al. Ultrafast non-radiative dynamics of atomically thin MoSe2. Nature Communications. 8: 1745. PMID 29170416 DOI: 10.1038/S41467-017-01844-2  0.572
2017 Kochat V, Apte A, Hachtel JA, Kumazoe H, Krishnamoorthy A, Susarla S, Idrobo JC, Shimojo F, Vashishta P, Kalia R, Nakano A, Tiwary CS, Ajayan PM. Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism. Advanced Materials (Deerfield Beach, Fla.). PMID 28990227 DOI: 10.1002/Adma.201703754  0.485
2017 Hong S, Krishnamoorthy A, Rajak P, Tiwari SC, Misawa M, Shimojo F, Kalia RK, Nakano A, Vashishta P. Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces. Nano Letters. PMID 28671475 DOI: 10.1021/Acs.Nanolett.7B01727  0.558
2017 Misawa M, Ryuo E, Yoshida K, Kalia RK, Nakano A, Nishiyama N, Shimojo F, Vashishta P, Wakai F. Picosecond amorphization of SiO2 stishovite under tension. Science Advances. 3: e1602339. PMID 28508056 DOI: 10.1126/Sciadv.1602339  0.558
2017 Shimamura K, Shimojo F, Nakano A, Tanaka S. Meteorite impacts on ancient oceans opened up multiple NH3 production pathways. Physical Chemistry Chemical Physics : Pccp. PMID 28435960 DOI: 10.1039/C7Cp00870H  0.321
2017 Rajak P, Mishra A, Sheng C, Tiwari S, Krishnamoorthy A, Kalia RK, Nakano A, Vashishta P. Gel phase in hydrated calcium dipicolinate Applied Physics Letters. 111: 213701. DOI: 10.1063/1.5000394  0.494
2017 Hu Y, Nakano A, Wang J. Directional melting of alumina via polarized microwave heating Applied Physics Letters. 110: 44102. DOI: 10.1063/1.4973698  0.319
2017 Tiwari SC, Nomura K, Kalia RK, Nakano A, Vashishta P. Multiple Reaction Pathways in Shocked 2,4,6-Triamino-1,3,5-trinitrobenzene Crystal The Journal of Physical Chemistry C. 121: 16029-16034. DOI: 10.1021/Acs.Jpcc.7B05253  0.533
2017 Byun HS, El-Naggar MY, Kalia RK, Nakano A, Vashishta P. A derivation and scalable implementation of the synchronous parallel kinetic Monte Carlo method for simulating long-time dynamics Computer Physics Communications. 219: 246-254. DOI: 10.1016/J.Cpc.2017.05.028  0.577
2017 Kochat V, Apte A, Hachtel JA, Kumazoe H, Krishnamoorthy A, Susarla S, Idrobo JC, Shimojo F, Vashishta P, Kalia R, Nakano A, Tiwary CS, Ajayan PM. 2D Materials: Re Doping in 2D Transition Metal Dichalcogenides as a New Route to Tailor Structural Phases and Induced Magnetism (Adv. Mater. 43/2017) Advanced Materials. 29. DOI: 10.1002/Adma.201770315  0.465
2016 Shimamura K, Hakamata T, Shimojo F, Kalia RK, Nakano A, Vashishta P. Rotation mechanism of methylammonium molecules in organometal halide perovskite in cubic phase: An ab initio molecular dynamics study. The Journal of Chemical Physics. 145: 224503. PMID 27984900 DOI: 10.1063/1.4971791  0.535
2016 Shimamura K, Shimojo F, Nakano A, Tanaka S. Meteorite Impact-Induced Rapid NH3 Production on Early Earth: Ab Initio Molecular Dynamics Simulation. Scientific Reports. 6: 38953. PMID 27966594 DOI: 10.1038/Srep38953  0.331
2016 Li Y, Kalia RK, Misawa M, Nakano A, Nomura KI, Shimamura K, Shimojo F, Vashishta P. Anisotropic mechanoresponse of energetic crystallites: a quantum molecular dynamics study of nano-collision. Nanoscale. PMID 27110831 DOI: 10.1039/C5Nr08769D  0.569
2016 Nomura K, Kalia RK, Li Y, Nakano A, Rajak P, Sheng C, Shimamura K, Shimojo F, Vashishta P. Nanocarbon synthesis by high-temperature oxidation of nanoparticles. Scientific Reports. 6: 24109. PMID 27095061 DOI: 10.1038/Srep24109  0.551
2016 Hakamata T, Shimamura K, Shimojo F, Kalia RK, Nakano A, Vashishta P. The nature of free-carrier transport in organometal halide perovskites. Scientific Reports. 6: 19599. PMID 26781627 DOI: 10.1038/Srep19599  0.519
2016 Sheng C, Nomura K, Rajak P, Nakano A, Kalia RK, Vashishta P. Quantum Molecular Dynamics Validation of Nanocarbon Synthesis by High-Temperature Oxidation of Nanoparticles Mrs Advances. 1: 1811-1816. DOI: 10.1557/Adv.2016.413  0.591
2016 Tiwari SC, Nomura K, Kalia R, Nakano A, Vashishta P. Shock-Induced Decomposition of 1, 3, 5-triamino-2, 4, 6-trinitrobenzene: A Reactive-Force-Field Molecular Dynamics Study Mrs Advances. 1: 1247-1253. DOI: 10.1557/Adv.2016.278  0.537
2016 Shimamura K, Misawa M, Ohmura S, Shimojo F, Kalia RK, Nakano A, Vashishta P. Crystalline anisotropy of shock-induced phenomena: Omni-directional multiscale shock technique Applied Physics Letters. 108: 071901. DOI: 10.1063/1.4942191  0.535
2016 Ohmura S, Tsuruta K, Shimojo F, Nakano A. Doping effect on photoabsorption and charge-separation dynamics in light-harvesting organic molecule Aip Advances. 6: 015305. DOI: 10.1063/1.4939848  0.33
2016 Suk Byun H, Nakano CM, Ma H, Pirbadian S, Nakano A, Wei T, El-Naggar MY. Divide-Conquer-Recombine Kinetic Monte Carlo Simulations of Electron Transfer in the Extracellular Redox Network of Shewanella oneidensis MR-1 Biophysical Journal. 110: 314a. DOI: 10.1016/J.Bpj.2015.11.1687  0.335
2015 Wu Z, Mou W, Kalia RK, Nakano A, Vashishta P. VIBRATIONAL AND THERMODYNAMIC PROPERTIES OF 1,3,5-TRIAMINO-2,4,6-TRINITROBENZENE (TATB): COMPARISON OF EXCHANGE-CORRELATION FUNCTIONALS IN DENSITY FUNCTIONAL THEORY International Journal of Energetic Materials and Chemical Propulsion. 14: 519-547. DOI: 10.1615/Intjenergeticmaterialschemprop.2015013324  0.465
2015 Li Y, Kalia RK, Nakano A, Vashishta P. Reactive molecular dynamics study of oxidation of aggregated aluminum nanoparticles Materials Research Society Symposium Proceedings. 1758: 1-6. DOI: 10.1557/Opl.2015.26  0.521
2015 Vashishta P, Kalia RK, Nakano A, Li Y, Nomura KI, Shekhar A, Shimojo F, Shimamura K, Kunaseth M. Reactive molecular dynamics simulations, data analytics and visualization Materials Research Society Symposium Proceedings. 1756: 1-12. DOI: 10.1557/Opl.2015.201  0.794
2015 Misawa M, Koura A, Shimojo F, K. Kalia R, Nakano A, Vashishta P. First-Principles Study of the Adsorption/Dissociation Reactions of Water on a Fe- and Co−Al2O4 Cluster E-Journal of Surface Science and Nanotechnology. 13: 410-412. DOI: 10.1380/Ejssnt.2015.410  0.444
2015 Romero NA, Nakano A, Riley KM, Shimojo F, Kalia RK, Vashishta P, Messina PC. Quantum Molecular Dynamics in the Post-Petaflops Era Computer. 48: 33-41. DOI: 10.1109/Mc.2015.337  0.557
2015 Shimamura K, Misawa M, Li Y, Kalia RK, Nakano A, Shimojo F, Vashishta P. A crossover in anisotropic nanomechanochemistry of van der Waals crystals Applied Physics Letters. 107: 231903. DOI: 10.1063/1.4937268  0.538
2015 Brown E, Sheng C, Shimamura K, Shimojo F, Nakano A. Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures Journal of Applied Physics. 117. DOI: 10.1063/1.4907534  0.36
2015 Nomura KI, Small PE, Kalia RK, Nakano A, Vashishta P. An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations Computer Physics Communications. 192: 91-96. DOI: 10.1016/J.Cpc.2015.02.023  0.587
2014 Shimamura K, Shimojo F, Kalia RK, Nakano A, Nomura K, Vashishta P. Hydrogen-on-demand using metallic alloy nanoparticles in water. Nano Letters. 14: 4090-6. PMID 24960149 DOI: 10.1021/Nl501612V  0.538
2014 Shimojo F, Hattori S, Kalia RK, Kunaseth M, Mou W, Nakano A, Nomura K, Ohmura S, Rajak P, Shimamura K, Vashishta P. A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations. The Journal of Chemical Physics. 140: 18A529. PMID 24832337 DOI: 10.1063/1.4869342  0.817
2014 Nakano A, Hattori S, Kalia RK, Mou W, Nomura KI, Rajak P, Vashishta P, Shimamura K, Shimojo F, Kunaseth M, Ohmura S, Messina PC, Romero NA. Divide-conquer-recombine: An algorithmic pathway toward metascalability Acm International Conference Proceeding Series. 2014: 17-27. DOI: 10.1145/2737909.2737911  0.742
2014 Sheng C, Brown E, Shimojo F, Nakano A. Twin superlattice-induced large surface recombination velocity in GaAs nanostructures Applied Physics Letters. 105. DOI: 10.1063/1.4903487  0.345
2014 Li Y, Kalia RK, Nakano A, Nomura KI, Vashishta P. Multistage reaction pathways in detonating high explosives Applied Physics Letters. 105. DOI: 10.1063/1.4902128  0.545
2014 Shekhar A, Kalia RK, Nakano A, Vashishta P, Alm CK, Malthe-Sørenssen A. Universal stretched exponential relaxation in nanoconfined water Applied Physics Letters. 105. DOI: 10.1063/1.4899279  0.536
2014 Choubey A, Nomura KI, Kalia RK, Nakano A, Vashishta P. Small interfering ribonucleic acid induces liquid-to-ripple phase transformation in a phospholipid membrane Applied Physics Letters. 105. DOI: 10.1063/1.4896273  0.528
2014 Seymour R, Hemeryck A, Nomura KI, Wang W, Kalia RK, Nakano A, Vashishta P. Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: A molecular dynamics study Applied Physics Letters. 104. DOI: 10.1063/1.4867168  0.548
2014 Vashishta P, Shimojo F, Ohmura S, Shimamura K, Mou W, Kalia RK, Nakano A. Rapid hydrogen production from water using aluminum nanoclusters: A quantum molecular dynamics simulation study Solid State Ionics. 262: 908-910. DOI: 10.1016/J.Ssi.2013.12.025  0.529
2013 Shekhar A, Nomura K, Kalia RK, Nakano A, Vashishta P. Nanobubble collapse on a silica surface in water: billion-atom reactive molecular dynamics simulations. Physical Review Letters. 111: 184503. PMID 24237524 DOI: 10.1103/Physrevlett.111.184503  0.561
2013 Yuan Z, Nakano A. Self-replicating twins in nanowires. Nano Letters. 13: 4925-30. PMID 24073636 DOI: 10.1021/Nl402881V  0.35
2013 Shimamura K, Shimojo F, Kalia RK, Nakano A, Vashishta P. Bonding and structure of ceramic-ceramic interfaces. Physical Review Letters. 111: 066103. PMID 23971593 DOI: 10.1103/Physrevlett.111.066103  0.53
2013 Choubey A, Kalia RK, Malmstadt N, Nakano A, Vashishta P. Cholesterol translocation in a phospholipid membrane. Biophysical Journal. 104: 2429-36. PMID 23746515 DOI: 10.1016/J.Bpj.2013.04.036  0.517
2013 Shekhar A, Wang W, Clark R, Kalia RK, Nakano A, Vashishta P. Oxidation dynamics of a chain of aluminum nanoparticles Materials Research Society Symposium Proceedings. 1521: 55-61. DOI: 10.1557/Opl.2013.163  0.486
2013 Li Y, Nakano A, Kalia RK, Vashishta P. Oxidation dynamics of aluminum nanorods Materials Research Society Symposium Proceedings. 1521: 37-42. DOI: 10.1557/Opl.2013.131  0.514
2013 Li Y, Kalia RK, Nakano A, Vashishta P. Size effect on the oxidation of aluminum nanoparticle: Multimillion-atom reactive molecular dynamics simulations Journal of Applied Physics. 114. DOI: 10.1063/1.4823984  0.516
2013 Yuan Z, Shimamura K, Shimojo F, Nakano A. Critical size for the generation of misfit dislocations and their effects on electronic properties in GaAs nanosheets on Si substrate Journal of Applied Physics. 114: 074316. DOI: 10.1063/1.4818957  0.363
2013 Shimamura K, Yuan Z, Shimojo F, Nakano A. Effects of twins on the electronic properties of GaAs Applied Physics Letters. 103: 022105. DOI: 10.1063/1.4811746  0.334
2013 Shekhar A, Wang W, Clark R, Kalia RK, Nakano A, Vashishta P. Collective oxidation behavior of aluminum nanoparticle aggregate Applied Physics Letters. 102. DOI: 10.1063/1.4809600  0.498
2013 Mou W, Hattori S, Rajak P, Shimojo F, Nakano A. Nanoscopic mechanisms of singlet fission in amorphous molecular solid Applied Physics Letters. 102. DOI: 10.1063/1.4795138  0.392
2013 Hattori S, Mou W, Rajak P, Shimojo F, Nakano A. Interfacial design for reducing charge recombination in photovoltaics Applied Physics Letters. 102. DOI: 10.1063/1.4794983  0.332
2013 Peng L, Tan G, Kalia RK, Nakano A, Vashishta P, Fan D, Zhang H, Song F. Scalability study of molecular dynamics simulation on Godson-T many-core architecture Journal of Parallel and Distributed Computing. 73: 1469-1482. DOI: 10.1016/J.Jpdc.2012.07.007  0.732
2013 Branicio PS, Nakano A, Kalia RK, Vashishta P. Shock loading on AlN ceramics: A large scale molecular dynamics study International Journal of Plasticity. 51: 122-131. DOI: 10.1016/J.Ijplas.2013.06.002  0.529
2013 Shimojo F, Ohmura S, Mou W, Kalia RK, Nakano A, Vashishta P. Large nonadiabatic quantum molecular dynamics simulations on parallel computers Computer Physics Communications. 184: 1-8. DOI: 10.1016/J.Cpc.2012.08.001  0.599
2013 Choubey A, Kalia RK, Nakano A, Vashishta P. Barriers to SIRNA Transfection through a Phospholipid Bilayer Biophysical Journal. 104: 663a-664a. DOI: 10.1016/J.Bpj.2012.11.3663  0.525
2013 Kunaseth M, Richards DF, Glosli JN, Kalia RK, Nakano A, Vashishta P. Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics The Journal of Supercomputing. 66: 406-430. DOI: 10.1007/S11227-013-0915-X  0.783
2012 Ngo VA, Kalia RK, Nakano A, Vashishta P. Molecular mechanism of flip-flop in triple-layer oleic-acid membrane: correlation between oleic acid and water. The Journal of Physical Chemistry. B. 116: 13416-23. PMID 23075069 DOI: 10.1021/Jp307227R  0.482
2012 Mou W, Ohmura S, Hattori S, Nomura K, Shimojo F, Nakano A. Enhanced charge transfer by phenyl groups at a rubrene/C60 interface. The Journal of Chemical Physics. 136: 184705. PMID 22583307 DOI: 10.1063/1.4712616  0.355
2012 Clark R, Wang W, Nomura K, Kalia RK, Nakano A, Vashishta P. Heat-Initiated Oxidation of an Aluminum Nanoparticle Mrs Proceedings. 1405. DOI: 10.1557/Opl.2012.62  0.53
2012 Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin ACT. Mechanochemistry of shock-induced nanobubble collapse near silica in water Applied Physics Letters. 101: 073108. DOI: 10.1063/1.4746270  0.544
2012 Hattori S, Kalia RK, Nakano A, Nomura KI, Vashishta P. Ion dynamics at porous alumina surfaces Applied Physics Letters. 101. DOI: 10.1063/1.4742869  0.537
2012 Mou W, Ohmura S, Shimojo F, Nakano A. Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface Applied Physics Letters. 100. DOI: 10.1063/1.4719206  0.34
2012 Yuan Z, Nomura KI, Nakano A. A core/shell mechanism for stacking-fault generation in GaAs nanowires Applied Physics Letters. 100. DOI: 10.1063/1.3703765  0.347
2012 Yuan Z, Nomura K, Nakano A. Core/shell structural transformation and brittle-to-ductile transition in nanowires Applied Physics Letters. 100: 153116. DOI: 10.1063/1.3703303  0.367
2012 Ngo VA, Kalia RK, Nakano A, Vashishta P. Supercrystals of DNA-functionalized gold nanoparticles: A million-atom molecular dynamics simulation study Journal of Physical Chemistry C. 116: 19579-19585. DOI: 10.1021/Jp306133V  0.511
2012 Ngo VA, Choubey A, Kalia R, Nakano A, Vashishta P. Small Interfering RNA Transfection Barriers Across a Lipid Membrane Biophysical Journal. 102: 638a. DOI: 10.1016/J.Bpj.2011.11.3473  0.531
2012 Choubey A, Nomura K, Kalia R, Nakano A, Vashishta P. Cholesterol Flip-Flop Dynamics in a Phospholipid Bilayer: All Atom Molecular Dynamics Simulations Biophysical Journal. 102: 241a. DOI: 10.1016/J.Bpj.2011.11.1329  0.557
2012 Dursun H, Kunaseth M, Nomura K, Chame J, Lucas RF, Chen C, Hall M, Kalia RK, Nakano A, Vashishta P. Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters The Journal of Supercomputing. 62: 946-966. DOI: 10.1007/S11227-012-0764-Z  0.771
2011 Ohmura S, Shimojo F, Kalia RK, Kunaseth M, Nakano A, Vashishta P. Reaction of aluminum clusters with water. The Journal of Chemical Physics. 134: 244702. PMID 21721652 DOI: 10.1063/1.3602326  0.781
2011 Wu Z, Kalia RK, Nakano A, Vashishta P. Vibrational and thermodynamic properties of β-HMX: a first-principles investigation. The Journal of Chemical Physics. 134: 204509. PMID 21639458 DOI: 10.1063/1.3587135  0.501
2011 Wu Z, Kalia RK, Nakano A, Vashishta P. First-principles calculations of the structural and dynamic properties, and the equation of state of crystalline iodine oxides I2O4, I2O5, and I2O6. The Journal of Chemical Physics. 134: 204501. PMID 21639450 DOI: 10.1063/1.3590278  0.482
2011 Li Y, Clark R, Nakano A, Kalia RK, Vashishta P. Molecular dynamics study of size dependence of combustion of aluminum nanoparticles Materials Research Society Symposium Proceedings. 1405: 1-6. DOI: 10.1557/Opl.2012.346  0.525
2011 Shimojo F, Ohmura S, Nakano A, Kalia RK, Vashishta P. Large-scale atomistic simulations of nanostructured materials based on divide-and-conquer density functional theory Epj Web of Conferences. 15. DOI: 10.1140/Epjst/E2011-01418-Y  0.587
2011 Mou W, Ohmura S, Hemeryck A, Shimojo F, Kalia RK, Nakano A, Vashishta P. Effects of solvation shells and cluster size on the reaction of aluminum clusters with water Aip Advances. 1. DOI: 10.1063/1.3664751  0.523
2011 Nomura KI, Chen YC, Kalia RK, Nakano A, Vashishta P. Defect migration and recombination in nanoindentation of silica glass Applied Physics Letters. 99. DOI: 10.1063/1.3637052  0.549
2011 Yuan Z, Chen H, Wang W, Nomura K, Kalia RK, Nakano A, Vashishta P. Sulfur-impurity induced amorphization of nickel Journal of Applied Physics. 110: 063501. DOI: 10.1063/1.3636368  0.559
2011 Ohmura S, Koga S, Akai I, Shimojo F, Kalia RK, Nakano A, Vashishta P. Atomistic mechanisms of rapid energy transport in light-harvesting molecules Applied Physics Letters. 98: 113302. DOI: 10.1063/1.3565962  0.519
2011 Vashishta P, Kalia RK, Nakano A, Rino JP. Interaction potential for aluminum nitride: A molecular dynamics study of mechanical and thermal properties of crystalline and amorphous aluminum nitride Journal of Applied Physics. 109. DOI: 10.1063/1.3525983  0.554
2011 Choubey A, Vedadi M, Nomura KI, Kalia RK, Nakano A, Vashishta P. Poration of lipid bilayers by shock-induced nanobubble collapse Applied Physics Letters. 98. DOI: 10.1016/J.Bpj.2011.11.3957  0.532
2011 Peng L, Kunaseth M, Dursun H, Nomura K, Wang W, Kalia RK, Nakano A, Vashishta P. Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters The Journal of Supercomputing. 57: 20-33. DOI: 10.1007/S11227-011-0560-1  0.785
2010 Vedadi M, Choubey A, Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin AC. Structure and dynamics of shock-induced nanobubble collapse in water. Physical Review Letters. 105: 014503. PMID 20867452 DOI: 10.1103/Physrevlett.105.014503  0.534
2010 Chen HP, Kalia RK, Kaxiras E, Lu G, Nakano A, Nomura K, van Duin AC, Vashishta P, Yuan Z. Embrittlement of metal by solute segregation-induced amorphization. Physical Review Letters. 104: 155502. PMID 20481998 DOI: 10.1103/Physrevlett.104.155502  0.534
2010 Shimojo F, Ohmura S, Kalia RK, Nakano A, Vashishta P. Molecular dynamics simulations of rapid hydrogen production from water using aluminum clusters as catalyzers. Physical Review Letters. 104: 126102. PMID 20366551 DOI: 10.1103/Physrevlett.104.126102  0.536
2010 Shimojo F, Wu Z, Nakano A, Kalia RK, Vashishta P. Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions. The Journal of Chemical Physics. 132: 094106. PMID 20210388 DOI: 10.1063/1.3336452  0.527
2010 Vedadi M, Choubey A, Nomura K, Kalia RK, Nakano A, Vashishta P, Van Duin ACT. Structure and dynamics of shock-induced nanobubble collapse in water Physical Review Letters. 105. DOI: 10.1103/PhysRevLett.105.014503  0.475
2010 Branicio PS, Kalia RK, Nakano A, Vashishta P. Nanoductility induced brittle fracture in shocked high performance ceramics Applied Physics Letters. 97. DOI: 10.1063/1.3478003  0.567
2010 Wang W, Clark R, Nakano A, Kalia RK, Vashishta P. Effects of oxide-shell structures on the dynamics of oxidation of Al nanoparticles Applied Physics Letters. 96. DOI: 10.1063/1.3425888  0.536
2009 Chen YC, Nomura K, Kalia RK, Nakano A, Vashishta P. Void deformation and breakup in shearing silica glass. Physical Review Letters. 103: 035501. PMID 19659293 DOI: 10.1103/Physrevlett.103.035501  0.52
2009 Teranishi M, Okamoto H, Takeda K, Nomura K, Nakano A, Kalia RK, Vashishta P, Shimojo F. Molecular dynamical approach to the conformational transition in peptide nanorings and nanotubes. The Journal of Physical Chemistry. B. 113: 1473-84. PMID 19133731 DOI: 10.1021/Jp8067975  0.504
2009 Dursun H, Barker KJ, Kerbyson DJ, Pakin S, Seymour R, Kalia RK, Nakano A, Vashishta P. An MPI performance monitoring interface for cell based compute nodes Parallel Processing Letters. 19: 535-552. DOI: 10.1142/S0129626409000407  0.675
2009 Nomura K, Chen Y, Weiqiang W, Kalia RK, Nakano A, Vashishta P, Yang LH. Interaction and coalescence of nanovoids and dynamic fracture in silica glass: multimillion-to-billion atom molecular dynamics simulations Journal of Physics D: Applied Physics. 42: 214011. DOI: 10.1088/0022-3727/42/21/214011  0.582
2009 Wang W, Clark R, Nakano A, Kalia RK, Vashishta P. Fast reaction mechanism of a core(Al)-shell (Al2O3) nanoparticle in oxygen Applied Physics Letters. 95. DOI: 10.1063/1.3268436  0.533
2009 Shimojo F, Nakano A, Kalia RK, Vashishta P. Enhanced reactivity of nanoenergetic materials: A first-principles molecular dynamics study based on divide-and-conquer density functional theory Applied Physics Letters. 95. DOI: 10.1063/1.3189143  0.562
2009 Nishimura K, Chen H, Kalia RK, Nakano A, Nomura K, Vashishta P, Shimojo F. Response to “Comment on ‘Nanoindentation hardness anisotropy of alumina crystal: a molecular-dynamics study’” [Appl. Phys. Lett. 94, 146101 (2009)] Applied Physics Letters. 94: 146102. DOI: 10.1063/1.3114376  0.528
2009 Vashishta P, Kalia RK, Nakano A, Rino JP. Erratum: “Molecular dynamics simulation studies of amorphous and liquid alumina” [J. Appl. Phys. 103, 083504 (2008)] Journal of Applied Physics. 105: 059901. DOI: 10.1063/1.3099561  0.557
2009 Wei T, Mu S, Nakano A, Shing K. A hybrid multi-loop genetic-algorithm/simplex/spatial-grid method for locating the optimum orientation of an adsorbed protein on a solid surface Computer Physics Communications. 180: 669-674. DOI: 10.1016/J.Cpc.2008.11.008  0.314
2008 Shimojo F, Nakano A, Kalia RK, Vashishta P. Electronic processes in fast thermite chemical reactions: a first-principles molecular dynamics study. Physical Review. E, Statistical, Nonlinear, and Soft Matter Physics. 77: 066103. PMID 18643332 DOI: 10.1103/Physreve.77.066103  0.54
2008 Shimojo F, Kalia RK, Nakano A, Vashishta P. Divide-and-conquer density functional theory on hierarchical real-space grids: Parallel implementation and applications Physical Review B - Condensed Matter and Materials Physics. 77. DOI: 10.1103/Physrevb.77.085103  0.56
2008 Shimojo F, Kalia RK, Nakano A, Nomura K, Vashishta P. Metascalable molecular dynamics simulation of nano-mechano-chemistry Journal of Physics: Condensed Matter. 20: 294204. DOI: 10.1088/0953-8984/20/29/294204  0.606
2008 Chen YC, Nomura KI, Kalia RK, Nakano A, Vashishta P. Molecular dynamics nanoindentation simulation of an energetic material Applied Physics Letters. 93. DOI: 10.1063/1.3006428  0.586
2008 Nishimura K, Kalia RK, Nakano A, Vashishta P. Nanoindentation hardness anisotropy of alumina crystal: A molecular dynamics study Applied Physics Letters. 92. DOI: 10.1063/1.2913016  0.555
2008 Vashishta P, Kalia RK, Nakano A, Rino JP. Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina Journal of Applied Physics. 103. DOI: 10.1063/1.2901171  0.573
2008 Zhang C, Kalia RK, Nakano A, Vashishta P, Branicio PS. Deformation mechanisms and damage in α -alumina under hypervelocity impact loading Journal of Applied Physics. 103. DOI: 10.1063/1.2891797  0.549
2008 Branicio PS, Kalia RK, Nakano A, Vashishta P, Shimojo F, Rino JP. Atomistic damage mechanisms during hypervelocity projectile impact on AlN: A large-scale parallel molecular dynamics simulation study Journal of the Mechanics and Physics of Solids. 56: 1955-1988. DOI: 10.1016/J.Jmps.2007.11.004  0.562
2008 Nakano A. A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation Computer Physics Communications. 178: 280-289. DOI: 10.1016/J.Cpc.2007.09.011  0.379
2008 Nomura Ki, Kalia RK, Nakano A, Vashishta P. A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations Computer Physics Communications. 178: 73-87. DOI: 10.1016/J.Cpc.2007.08.014  0.586
2008 Wang W, Clark R, Nakano A, Kalia RK, Vashishta P. Multi-million atom molecular dynamics study of combustion mechanism of aluminum nanoparticle Materials Research Society Symposium Proceedings. 1137: 19-24.  0.507
2007 Chen YC, Lu Z, Nomura K, Wang W, Kalia RK, Nakano A, Vashishta P. Interaction of voids and nanoductility in silica glass. Physical Review Letters. 99: 155506. PMID 17995183 DOI: 10.1103/Physrevlett.99.155506  0.532
2007 Nomura K, Kalia RK, Nakano A, Vashishta P, van Duin AC, Goddard WA. Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation. Physical Review Letters. 99: 148303. PMID 17930730 DOI: 10.1103/Physrevlett.99.148303  0.574
2007 Umezawa N, Kalia RK, Nakano A, Vashista P, Shimojo F. 1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: first-principles molecular dynamics study. The Journal of Chemical Physics. 126: 234702. PMID 17600430 DOI: 10.1063/1.2200352  0.373
2007 Vashishta P, Kalia RK, Nakano A, Homan BE, McNesby KL. Multimillion atom reactive simulations of nanostructured energetic materials Journal of Propulsion and Power. 23: 688-692. DOI: 10.2514/1.25651  0.624
2007 Nomura KI, Kalia RK, Nakano A, Vashishta P. Reactive nanojets: Nanostructure-enhanced chemical reactions in a defected energetic crystal Applied Physics Letters. 91. DOI: 10.1063/1.2804557  0.567
2007 Zhang C, Kalia RK, Nakano A, Vashishta P. Fracture initiation mechanisms in α -alumina under hypervelocity impact Applied Physics Letters. 91. DOI: 10.1063/1.2786865  0.54
2007 Chen HP, Kalia RK, Nakano A, Vashishta P, Szlufarska I. Multimillion-atom nanoindentation simulation of crystalline silicon carbide: Orientation dependence and anisotropic pileup Journal of Applied Physics. 102. DOI: 10.1063/1.2781324  0.699
2007 Szlufarska I, Kalia RK, Nakano A, Vashishta P. A molecular dynamics study of nanoindentation of amorphous silicon carbide Journal of Applied Physics. 102. DOI: 10.1063/1.2756059  0.703
2007 Zhang C, Kalia RK, Nakano A, Vashishta P. Hypervelocity impact induced deformation modes in α -alumina Applied Physics Letters. 91. DOI: 10.1063/1.2753092  0.542
2007 Vashishta P, Kalia RK, Nakano A, Rino JP. Interaction potential for silicon carbide: A molecular dynamics study of elastic constants and vibrational density of states for crystalline and amorphous silicon carbide Journal of Applied Physics. 101. DOI: 10.1063/1.2724570  0.542
2007 Chen J, Teng H, Nakano A. Wavelet-based multi-scale coarse graining approach for DNA molecules Finite Elements in Analysis and Design. 43: 346-360. DOI: 10.1016/J.Finel.2006.12.004  0.332
2007 Vashishta P, Kalia RK, Nakano A. Multimillion atom simulations of dynamics of wing cracks and nanoscale damage in glass, and hypervelocity impact damage in ceramics Computer Physics Communications. 177: 202-205. DOI: 10.1016/J.Cpc.2007.02.097  0.59
2007 Nakano A. Pathfinder: A parallel search algorithm for concerted atomistic events Computer Physics Communications. 176: 292-299. DOI: 10.1016/J.Cpc.2006.11.003  0.329
2007 Nakano A, Kalia RK, Nomura K, Sharma A, Vashishta P, Shimojo F, van Duin AC, Goddard WA, Biswas R, Srivastava D. A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions Computational Materials Science. 38: 642-652. DOI: 10.1016/J.Commatsci.2006.04.012  0.599
2007 Nomura K, Kalia RK, Nakano A, Vashishta P, Landa JL. Parallel history matching and associated forecast at the center for interactive smart oilfield technologies The Journal of Supercomputing. 41: 109-117. DOI: 10.1007/S11227-006-0031-2  0.319
2006 Branicio PS, Kalia RK, Nakano A, Vashishta P. Shock-induced structural phase transition, plasticity, and brittle cracks in aluminum nitride ceramic. Physical Review Letters. 96: 065502. PMID 16606007 DOI: 10.1103/Physrevlett.96.065502  0.509
2006 Vashishta P, Kalia RK, Nakano A. Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and nanoindentation on ceramics. The Journal of Physical Chemistry. B. 110: 3727-33. PMID 16494430 DOI: 10.1021/Jp0556153  0.617
2006 Bongiorno A, Först CJ, Kalia RK, Li J, Marschall J, Nakano A, Opeka MM, Talmy IG, Vashishta P, Yip S. A Perspective on Modeling Materials in Extreme Environments: Oxidation of Ultrahigh-Temperature Ceramics Mrs Bulletin. 31: 410-418. DOI: 10.1557/Mrs2006.103  0.519
2006 Lee NJ, Kalia RK, Nakano A, Vashishta P. Pressure-induced structural transformations in cadmium selenide nanorods Applied Physics Letters. 89. DOI: 10.1063/1.2338808  0.519
2006 Zhang C, Bansal B, Branicio PS, Kalia RK, Nakano A, Sharma A, Vashishta P. Collision-free spatial hash functions for structural analysis of billion-vertex chemical bond networks Computer Physics Communications. 175: 339-347. DOI: 10.1016/J.Cpc.2006.06.001  0.531
2005 Lu Z, Nomura K, Sharma A, Wang W, Zhang C, Nakano A, Kalia R, Vashishta P, Bouchaud E, Rountree C. Dynamics of wing cracks and nanoscale damage in glass. Physical Review Letters. 95: 135501. PMID 16197145 DOI: 10.1103/Physrevlett.95.135501  0.509
2005 Szlufarska I, Nakano A, Vashishta P. A crossover in the mechanical response of nanocrystalline ceramics. Science (New York, N.Y.). 309: 911-4. PMID 16081730 DOI: 10.1126/Science.1114411  0.691
2005 NAKANO A, KALIA RK, VASHISHTA P, OGATA S, SEKIGUCHI S, TANAKA Y, TSURUTA K. Strategic Application of Asia-Pacific GRID for Ultrascale Materials Simulations Journal of the Society of Mechanical Engineers. 108: 815-817. DOI: 10.1299/Jsmemag.108.1043_815  0.518
2005 Lidorikis E, Bachlechner ME, Kalia RK, Nakano A, Vashishta P. Coupling atomistic and continuum length scales in heteroepitaxial systems: Multiscale molecular-dynamics/finite-element simulations of strain relaxation in Si Si3N4 nanopixels Physical Review B - Condensed Matter and Materials Physics. 72. DOI: 10.1103/Physrevb.72.115338  0.556
2005 Campbell TJ, Aral G, Ogata S, Kalia RK, Nakano A, Vashishta P. Oxidation of aluminum nanoclusters Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.205413  0.343
2005 Szlufarska I, Kalia RK, Nakano A, Vashishta P. Atomistic mechanisms of amorphization during nanoindentation of SiC: A molecular dynamics study Physical Review B - Condensed Matter and Materials Physics. 71. DOI: 10.1103/Physrevb.71.174113  0.72
2005 Kikuchi H, Kalia RK, Nakano A, Vashishta P, Branicio PS, Shimojo F. Brittle dynamic fracture of crystalline cubic silicon carbide (3C-SiC) via molecular dynamics simulation Journal of Applied Physics. 98: 103524. DOI: 10.1063/1.2135896  0.531
2005 Makeev MA, Kalia RK, Nakano A, Vashishta P, Madhukar A. Effect of geometry on stress relaxation in InAs/GaAs rectangular nanomesas: Multimillion-atom molecular dynamics simulations Journal of Applied Physics. 98. DOI: 10.1063/1.1988970  0.547
2005 Szlufarska I, Kalia RK, Nakano A, Vashishta P. Atomistic processes during nanoindentation of amorphous silicon carbide Applied Physics Letters. 86. DOI: 10.1063/1.1849843  0.679
2005 Hasnaoui A, Politano O, Salazar J, Aral G, Kalia R, Nakano A, Vashishta P. Molecular dynamics simulations of the nano-scale room-temperature oxidation of aluminum single crystals Surface Science. 579: 47-57. DOI: 10.1016/J.Susc.2005.01.043  0.569
2005 Shimojo F, Kalia RK, Nakano A, Vashishta P. Embedded divide-and-conquer algorithm on hierarchical real-space grids: Parallel molecular dynamics simulation based on linear-scaling density functional theory Computer Physics Communications. 167: 151-164. DOI: 10.1016/J.Cpc.2005.01.005  0.589
2005 Landa JL, Kalia RK, Nakano A, Nomura K, Vashishta P. History match and associated forecast uncertainty analysis - Practical approaches using cluster computing 2005 International Petroleum Technology Conference Proceedings. 1319-1328.  0.44
2004 Kodiyalam S, Kalia RK, Nakano A, Vashishta P. Multiple grains in nanocrystals: effect of initial shape and size on transformed structures under pressure. Physical Review Letters. 93: 203401. PMID 15600922 DOI: 10.1103/Physrevlett.93.203401  0.491
2004 Vemparala S, Kalia RK, Nakano A, Vashishta P. Electric field induced switching of poly(ethylene glycol) terminated self-assembled monolayers: a parallel molecular dynamics simulation. The Journal of Chemical Physics. 121: 5427-33. PMID 15352837 DOI: 10.1063/1.1781120  0.513
2004 Vemparala S, Karki BB, Kalia RK, Nakano A, Vashishta P. Large-scale molecular dynamics simulations of alkanethiol self-assembled monolayers. The Journal of Chemical Physics. 121: 4323-30. PMID 15332982 DOI: 10.1063/1.1775779  0.551
2004 Shimojo F, Kodiyalam S, Ebbsjö I, Kalia RK, Nakano A, Vashishta P. Atomistic mechanisms for wurtzite-to-rocksalt structural transformation in cadmium selenide under pressure Physical Review B. 70. DOI: 10.1103/Physrevb.70.184111  0.553
2004 Rino JP, Ebbsjö I, Branicio PS, Kalia RK, Nakano A, Shimojo F, Vashishta P. Short- and intermediate-range structural correlations in amorphous silicon carbide: A molecular dynamics study Physical Review B. 70. DOI: 10.1103/Physrevb.70.045207  0.545
2004 Szlufarska I, Kalia RK, Nakano A, Vashishta P. Nanoindentation-induced amorphization in silicon carbide Applied Physics Letters. 85: 378-380. DOI: 10.1063/1.1774252  0.706
2004 Ogata S, Shimojo F, Kalia RK, Nakano A, Vashishta P. Environmental effects of H 2O on fracture initiation in silicon: A hybrid electronic-density-functional/molecular-dynamics study Journal of Applied Physics. 95: 5316-5323. DOI: 10.1063/1.1689004  0.545
2004 Sharma A, Kalia RK, Nakano A, Vashishta P. Scalable and portable visualization of large atomistic datasets Computer Physics Communications. 163: 53-64. DOI: 10.1016/J.Cpc.2004.07.008  0.509
2003 Su X, Kalia RK, Nakano A, Vashishta P, Madhukar A. InAs/GaAs square nanomesas: Multimillion-atom molecular dynamics simulations on parallel computers Journal of Applied Physics. 94: 6762-6773. DOI: 10.1063/1.1609049  0.615
2003 Branicio PS, Rino JP, Shimojo F, Kalia RK, Nakano A, Vashishta P. Molecular dynamics study of structural, mechanical, and vibrational properties of crystalline and amorphous Ga1−xInxAs alloys Journal of Applied Physics. 94: 3840-3848. DOI: 10.1063/1.1601691  0.569
2003 Branicio PS, Kalia RK, Nakano A, Rino JP, Shimojo F, Vashishta P. Structural, mechanical, and vibrational properties of Ga1−xInxAs alloys: A molecular dynamics study Applied Physics Letters. 82: 1057-1059. DOI: 10.1063/1.1542681  0.566
2003 Walsh P, Omeltchenko A, Kalia RK, Nakano A, Vashishta P, Saini S. Nanoindentation of silicon nitride: A multimillion-atom molecular dynamics study Applied Physics Letters. 82: 118-120. DOI: 10.1063/1.1535263  0.561
2003 Kalia RK, Nakano A, Vashishta P, Rountree CL, Van Brutzel L, Ogata S. Multiresolution atomistic simulations of dynamic fracture in nanostructured ceramics and glasses International Journal of Fracture. 121: 71-79. DOI: 10.1023/A:1026216101073  0.582
2003 Vashishta P, Kalia RK, Nakano A. Multimillion atom molecular dynamics simulations of nanostructures on parallel computers Journal of Nanoparticle Research. 5: 119-135. DOI: 10.1023/A:1024459800821  0.615
2003 Nakano A, Campbell TJ, Kalia RK, Kodiyalam S, Ogata S, Shimojo F, Su X, Vashishta P. Scalable multiresolution algorithms for classical and quantum molecular dynamics simulations of nanosystems Handbook of Numerical Analysis. 10: 639-666. DOI: 10.1016/S1570-8659(03)10011-7  0.597
2003 Ogata S, Campbell TJ, Kalia RK, Nakano A, Vashishta P, Vemparala S. Scalable and portable implementation of the fast multipole method on parallel computers Computer Physics Communications. 153: 445-461. DOI: 10.1016/S0010-4655(03)00246-7  0.506
2002 Belkada R, Ogata S, Shimojo F, Nakano A, Vashishta P, Kalia RK. Mechanisms of Stress Corrosion Cracking in Si: A Hybrid Quantum-Mechanical/Molecular-Dynamics Simulation Mrs Proceedings. 750. DOI: 10.1557/Proc-750-Y8.40  0.551
2002 Ogata S, Belkada R, Shimojo F, Nakano A. Moisture effects of crack initiation in nanocrystalline silicon: a hybrid density-functional/molecular-dynamics study Mrs Proceedings. 737. DOI: 10.1557/Proc-737-F8.23  0.332
2002 Nakano A, Kalia RK, Vashishta P, Campbell TJ, Ogata S, Shimojo F, Saini S. Scalable Atomistic Simulation Algorithms for Materials Research Scientific Programming. 10: 263-270. DOI: 10.1155/2002/203525  0.401
2002 Rountree CL, Kalia RK, Lidorikis E, Nakano A, Van Brutzel L, Vashishta P. Atomistic Aspects of Crack Propagation in Brittle Materials: Multimillion Atom Molecular Dynamics Simulations Annual Review of Materials Research. 32: 377-400. DOI: 10.1146/Annurev.Matsci.32.111201.142017  0.386
2002 Rino JP, Chatterjee A, Ebbsjö I, Kalia RK, Nakano A, Shimojo F, Vashishta P. Pressure-induced structural transformation in GaAs: A molecular-dynamics study Physical Review B. 65. DOI: 10.1103/Physrevb.65.195206  0.336
2002 Ogata S, Shimojo F, Kalia RK, Nakano A, Vashishta P. Hybrid quantum mechanical/molecular dynamics simulation on parallel computers: Density functional theory on real-space multigrids Computer Physics Communications. 149: 30-38. DOI: 10.1016/S0010-4655(02)00612-4  0.558
2002 Vashishta P, Kalia RK, Nakano A. Info-bio-nano interface: High-performance computing & visualization Lecture Notes in Computer Science (Including Subseries Lecture Notes in Artificial Intelligence and Lecture Notes in Bioinformatics). 2552: 3-5.  0.404
2001 Lidorikis E, Bachlechner ME, Kalia RK, Nakano A, Vashishta P, Voyiadjis GZ. Coupling length scales for multiscale atomistics-continuum simulations: atomistically induced stress distributions in Si/Si3N4 nanopixels. Physical Review Letters. 87: 086104. PMID 11497965 DOI: 10.1103/Physrevlett.87.086104  0.574
2001 Kodiyalam S, Kalia RK, Kikuchi H, Nakano A, Shimojo F, Vashishta P. Grain Boundaries in Gallium Arsenide Nanocrystals Under Pressure: A Parallel Molecular-Dynamics Study. Physical Review Letters. 86: 55-58. PMID 11136092 DOI: 10.1103/Physrevlett.86.55  0.342
2001 Brutzel LV, Rountree CL, Kalia RK, Nakano A, Vashishta P. Dynamic Fracture Mechanisms in Nanostructured and Amorphous Silica Glasses Million-Atom Molecular Dynamics Simulations Mrs Proceedings. 703. DOI: 10.1557/Proc-703-V3.9  0.343
2001 Su X, Kalia RK, Nakano A, Vashishta P, Madhukar A. Critical lateral size for stress domain formation in InAs/GaAs square nanomesas: A multimillion-atom molecular dynamics study Applied Physics Letters. 79: 4577-4579. DOI: 10.1063/1.1428621  0.517
2001 Su X, Kalia RK, Nakano A, Vashishta P, Madhukar A. Million-atom molecular dynamics simulation of flat InAs overlayers with self-limiting thickness on GaAs square nanomesas Applied Physics Letters. 78: 3717-3719. DOI: 10.1063/1.1377618  0.561
2001 Walsh P, Li W, Kalia RK, Nakano A, Vashishta P, Saini S. Structural transformation, amorphization, and fracture in nanowires: A multimillion-atom molecular dynamics study Applied Physics Letters. 78: 3328-3330. DOI: 10.1063/1.1374237  0.545
2001 Vashishta P, Bachlechner M, Nakano A, Campbell TJ, Kalia RK, Kodiyalam S, Ogata S, Shimojo F, Walsh P. Multimillion atom simulation of materials on parallel computers - Nanopixel, interfacial fracture, nanoindentation, and oxidation Applied Surface Science. 182: 258-264. DOI: 10.1016/S0169-4332(01)00442-1  0.592
2001 Shimojo F, Kalia RK, Nakano A, Vashishta P. Linear-scaling density-functional-theory calculations of electronic structure based on real-space grids: Design, analysis, and scalability test of parallel algorithms Computer Physics Communications. 140: 303-314. DOI: 10.1016/S0010-4655(01)00247-8  0.513
2001 Ogata S, Lidorikis E, Shimojo F, Nakano A, Vashishta P, Kalia RK. Hybrid finite-element/molecular-dynamics/electronic-density-functional approach to materials simulations on parallel computers Computer Physics Communications. 138: 143-154. DOI: 10.1016/S0010-4655(01)00203-X  0.426
2000 Shimojo F, Ebbsjö I, Kalia RK, Nakano A, Rino JP, Vashishta P. Molecular dynamics simulation of structural transformation in silicon carbide under pressure Physical Review Letters. 84: 3338-3341. PMID 11019084 DOI: 10.1103/Physrevlett.84.3338  0.355
2000 Bachlechner ME, Omeltchenko A, Nakano A, Kalia RK, Vashishta P, Ebbsjö I, Madhukar A. Dislocation emission at the Silicon/Silicon nitride interface: A million atom molecular dynamics simulation on parallel computers Physical Review Letters. 84: 322-325. PMID 11015901 DOI: 10.1103/Physrevlett.84.322  0.358
2000 Lidorikis E, Bachlechner ME, Kalia RK, Voyiadjis GZ, Nakano A, Vashishta P. Coupling of Length Scales: Hybrid Molecular Dynamics and Finite Element Approach for Multiscale Nanodevice Simulations Mrs Proceedings. 653. DOI: 10.1557/Proc-653-Z9.3.1  0.393
2000 Ogata S, Shimojo F, Nakano A, Vashishta P, Kalia RK. Hybrid Electronic-density-functional/molecular-dynamics Simulation on Parallel Computers: Oxidation of Si Surface Mrs Proceedings. 653. DOI: 10.1557/Proc-653-Z6.5.1  0.397
2000 Ogata S, Iyetomi H, Tsuruta K, Shimojo F, Nakano A, Vashishta P, Kalia RK, Loong C. Initial Stages of Sintering of TiO2 Nanoparticles: Variable-Charge Molecular Dynamics Simulations Mrs Proceedings. 634. DOI: 10.1557/Proc-634-B7.6.1  0.506
2000 Vashishta P, Bachlechner ME, Campbell T, Kalia RK, Kikuchi H, Kodiyalam S, Nakano A, Ogata S, Shimojo F, Walsh P. Multimillion Atom Simulations of Nanostructured Materials on Parallel Computers Progress of Theoretical Physics Supplement. 138: 175-190. DOI: 10.1143/Ptps.138.175  0.582
2000 Nakano A, Bachlechner ME, Branicio P, Campbell TJ, Ebbsjö I, Kalia RK, Madhukar A, Ogata S, Omeltchenko A, Rino JP, Shimojo F, Walsh P, Vashishta P. Large-scale atomistic modeling of nanoelectronic structures Ieee Transactions On Electron Devices. 47: 1804-1810. DOI: 10.1109/16.870551  0.591
2000 Ebbsjö I, Kalia RK, Nakano A, Rino JP, Vashishta P. Topology of amorphous gallium arsenide on intermediate length scales: A molecular dynamics study Journal of Applied Physics. 87: 7708-7711. DOI: 10.1063/1.373445  0.565
2000 Walsh P, Kalia RK, Nakano A, Vashishta P, Saini S. Amorphization and anisotropic fracture dynamics during nanoindentation of silicon nitride: A multimillion atom molecular dynamics study Applied Physics Letters. 77: 4332-4334. DOI: 10.1063/1.1328371  0.554
2000 Ogata S, Iyetomi H, Tsuruta K, Shimojo F, Nakano A, Kalia RK, Vashishta P. Role of atomic charge transfer on sintering of TiO2 nanoparticles: Variable-charge molecular dynamics Journal of Applied Physics. 88: 6011-6015. DOI: 10.1063/1.1321785  0.524
2000 Chatterjee A, Kalia RK, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P, Loong C, Winterer M, Klein S. Sintering, structure, and mechanical properties of nanophase SiC: A molecular-dynamics and neutron scattering study Applied Physics Letters. 77: 1132-1134. DOI: 10.1063/1.1289661  0.372
2000 Shimojo F, Campbell TJ, Kalia RK, Nakano A, Vashishta P, Ogata S, Tsuruta K. Scalable molecular-dynamics algorithm suite for materials simulations: Design-space diagram on 1024 Cray T3E processors Future Generation Computer Systems. 17: 279-291. DOI: 10.1016/S0167-739X(00)00087-X  0.426
2000 Kalia RK, Campbell TJ, Chatterjee A, Nakano A, Vashishta P, Ogata S. Multiresolution algorithms for massively parallel molecular dynamics simulations of nanostructured materials Computer Physics Communications. 128: 245-259. DOI: 10.1016/S0010-4655(99)00539-1  0.581
2000 Omeltchenko A, Campbell TJ, Kalia RK, Liu X, Nakano A, Vashishta P. Scalable I/O of large-scale molecular dynamics simulations: A data-compression algorithm Computer Physics Communications. 131: 78-85. DOI: 10.1016/S0010-4655(00)00083-7  0.377
1999 Bachlechner ME, Omeltchenko A, Walsh P, Nakano A, Kalia RK, Vashishta P, Ebbsjö I, Madhukar A. Multi-Million Atom Molecular-Dynamics Simulations of Stresses in Si(111)/Si3N4 Nanopixels Mrs Proceedings. 592. DOI: 10.1557/Proc-592-369  0.54
1999 Su X, Kalia RK, Madhukar A, Nakano A, Vashishta P. Multimillion-Atom Simulations of Atomic-Level Surface Stresses and Pressure Distribution on InAs/GaAs Mesas Mrs Proceedings. 584. DOI: 10.1557/Proc-584-269  0.39
1999 Ogata S, Iyetomi H, Tsuruta K, Shimojo F, Kalia RK, Nakano A, Vashishta P. Intercluster Interaction of TiO2 Nanoclusters Using Variable-Charge Interatomic Potentials Mrs Proceedings. 581. DOI: 10.1557/Proc-581-667  0.562
1999 Nakano A, Kalia RK, Vashishta P. Scalable molecular-dynamics, visualization, and data-management algorithms for materials simulations Computing in Science and Engineering. 1: 39-47. DOI: 10.1109/5992.790586  0.603
1999 Campbell T, Kalia RK, Nakano A, Vashishta P, Ogata S, Rodgers S. Dynamics of Oxidation of Aluminum Nanoclusters using Variable Charge Molecular-Dynamics Simulations on Parallel Computers Physical Review Letters. 82: 4866-4869. DOI: 10.1103/Physrevlett.82.4866  0.561
1999 Campbell T, Kalia RK, Nakano A, Shimojo F, Tsuruta K, Vashishta P, Ogata S. Structural Correlations and Mechanical Behavior in Nanophase Silica Glasses Physical Review Letters. 82: 4018-4021. DOI: 10.1103/Physrevlett.82.4018  0.54
1999 Ogata S, Iyetomi H, Tsuruta K, Shimojo F, Kalia RK, Nakano A, Vashishta P. Variable-charge interatomic potentials for molecular-dynamics simulations of TiO2 Journal of Applied Physics. 86: 3036-3041. DOI: 10.1063/1.371165  0.594
1999 Bachlechner ME, Kalia RK, Nakano A, Omeltchenko A, Vashishta P, Ebbsjö I, Madhukar A, Zhao G. Structural correlations at Si/Si3N4 interface and atomic stresses in Si/Si3N4 nanopixel-10 million-atom molecular dynamics simulation on parallel computers Journal of the European Ceramic Society. 19: 2265-2272. DOI: 10.1016/S0955-2219(99)00119-3  0.557
1999 Chatterjee A, Campbell T, Kalia RK, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P, Ogata S. Parallel Molecular Dynamics Simulations of High Temperature Ceramics Journal of the European Ceramic Society. 19: 2257-2264. DOI: 10.1016/S0955-2219(99)00108-9  0.393
1999 Vashishta P, Kalia RK, Nakano A. Large-scale atomistic simulations of dynamic fracture Computing in Science and Engineering. 1: 56-65.  0.501
1998 Walsh P, Omeltchenko A, Kikuchi H, Kalia RK, Nakano A, Vashishta P. Molecular Dynamics Simulations of Nanoindentation of Silicon Nitride Mrs Proceedings. 539. DOI: 10.1557/Proc-539-119  0.382
1998 Kodiyalam S, Chatterjee A, Ebbsjö I, Kalia RK, Kikuchi H, Nakano A, Rino JP, Vashishta P. Pressure Induced Structural Transformations in Nanocluster Assembled Gallium Arsenide Mrs Proceedings. 536. DOI: 10.1557/Proc-536-545  0.367
1998 Nakano A, Kalia RK, Vashishta P. Multilevel algorithms for large-scope Molecular Dynamics simulations of nanostructures on parallel computers Vlsi Design. 8: 123-128. DOI: 10.1155/1998/93670  0.588
1998 Tsuruta K, Nakano A, Kalia RK, Vashishta P. Dynamics of consolidation and crack growth in nanocluster-assembled amorphous silicon nitride Journal of the American Ceramic Society. 81: 433-436. DOI: 10.1111/J.1151-2916.1998.Tb02354.X  0.55
1998 Nakano A, Bachlechner ME, Campbell TJ, Kalia RK, Omeltchenko A, Tsuruta K, Vashishta P, Ogata S, Ebbsjo I, Madhukar A. N-body problems: Atomistic simulation of nanostructured materials Ieee Computational Science and Engineering. 5: 68-78. DOI: 10.1109/Mcse.1998.7102082  0.379
1998 Bachlechner ME, Omeltchenko A, Nakano A, Kalia RK, Vashishta P, Ebbsjö I, Madhukar A, Messina P. Multimillion-atom molecular dynamics simulation of atomic level stresses in Si(111)/Si3N4(0001) nanopixels Applied Physics Letters. 72: 1969-1971. DOI: 10.1063/1.121237  0.547
1997 Ogata S, Campbell TJ, Tsuruta K, Nakano A, Kalia RK, Vashishta P, Loong C. Oxidation Dynamics of Nanophase Aluminum Clusters: A Molecular Dynamics Study Mrs Proceedings. 481. DOI: 10.1557/Proc-481-625  0.541
1997 Kalia RK, Nakano A, Tsuruta K, Vashishta P. Morphology of pores and interfaces and mechanical behavior of nanocluster-assembled silicon nitride ceramic Physical Review Letters. 78: 689-692. DOI: 10.1103/Physrevlett.78.689  0.575
1997 Kalia RK, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P. Role of ultrafine microstructures in dynamic fracture in nanophase silicon nitride Physical Review Letters. 78: 2144-2147. DOI: 10.1103/Physrevlett.78.2144  0.544
1997 Nakano A. Fuzzy clustering approach to hierarchical molecular dynamics simulation of multiscale materials phenomena Computer Physics Communications. 105: 139-150. DOI: 10.1016/S0010-4655(97)00044-1  0.377
1997 Nakano A. Parallel multilevel preconditioned conjugate-gradient approach to variable-charge molecular dynamics Computer Physics Communications. 104: 59-69. DOI: 10.1016/S0010-4655(97)00041-6  0.401
1996 Tsuruta K, Omeltchenko A, Nakano A, Kalia RK, Vashishta P. Structure, Mechanical Properties, and Dynamic Fracture in Nanophase Silicon Nitride via Parallel Molecular Dynamics Mrs Proceedings. 457. DOI: 10.1557/Proc-457-205  0.379
1996 Nakano A, Kalia RK, Omeltchenko A, Tsuruta K, Vashishta P. Fracture of Nanophase Ceramics: A Molecular-Dynamics Study Mrs Proceedings. 457. DOI: 10.1557/Proc-457-187  0.396
1996 Campbell TJ, Nakano A, Omeltchenko A, Kalia RK, Vashishta P. Fracture in Silicon Nitride and Alumina thin Films: a Molecular Dynamics Study Mrs Proceedings. 446. DOI: 10.1557/Proc-446-163  0.367
1996 Omeltchenko A, Nakano A, Kalia RK, Vashishta P. Structure, mechanical properties, and thermal transport in microporous silicon nitride - Molecular-dynamics simulations on a parallel machine Europhysics Letters. 33: 667-672. DOI: 10.1209/Epl/I1996-00396-3  0.569
1996 Vashishta P, Nakano A, Kalia RK, Ebbsjö I. Crack propagation and fracture in ceramic films - Million atom molecular dynamics simulations on parallel computers Materials Science and Engineering B. 37: 56-71. DOI: 10.1016/0921-5107(95)01458-6  0.544
1996 Vashishta P, Kalia RK, Nakano A, Jin W. Silica under very large positive and negative pressures: Molecular dynamics simulations on parallel computers International Journal of Thermophysics. 17: 169-178. DOI: 10.1007/Bf01448219  0.39
1996 Vashishta P, Kalia RK, Nakano A, Jin W. Silica under very large positive and negative pressures: Molecular dynamics simulations on parallel computers International Journal of Thermophysics. 17: 169-178.  0.525
1995 Vashishta P, Nakano A, Kalia RK. Simulations of Crack Propagation and Fracture in Silica and Silicon Nitride Films on Parallel Computers The Japan Society of Applied Physics. 1995: 142-144. DOI: 10.7567/Ssdm.1995.S-I-4-1  0.506
1995 Nakano A, Kalia RK, Vashishta P. Dynamics and Morphology of Cracks in Silicon Nitride Films: A Molecular Dynamics Study on Parallel Computers Mrs Proceedings. 408. DOI: 10.1557/Proc-408-205  0.309
1995 Omeltchenko A, Nakano A, Kalia RK, Vashishta P. Structure, Mechanical Properties, and Thermal Transport in Microporous Silicon Nitride Via Parallel Molecular Dynamics Mrs Proceedings. 408. DOI: 10.1557/Proc-408-175  0.363
1995 Nakano A, Kalia RK, Vashishta P. Dynamics and morphology of brittle cracks: A molecular-dynamics study of silicon nitride Physical Review Letters. 75: 3138-3141. DOI: 10.1103/Physrevlett.75.3138  0.516
1995 Vashishta P, Nakano A, Kalia RK, Ebbsjö I. Molecular dynamics simulations of covalent amorphous insulators on parallel computers Journal of Non-Crystalline Solids. 182: 59-67. DOI: 10.1016/0022-3093(94)00576-1  0.585
1994 VASHISHTA P, KALIA RK, NAKANO A, YU J. MOLECULAR DYNAMICS AND QUANTUM MOLECULAR DYNAMICS SIMULATIONS ON PARALLEL ARCHITECTURES International Journal of Modern Physics C. 5: 281-283. DOI: 10.1142/S0129183194000325  0.409
1994 Nakano A, Kalia RK, Vashishta P. Growth of pore interfaces and roughness of fracture surfaces in porous silica: Million particle molecular-dynamics simulations Physical Review Letters. 73: 2336-2339. DOI: 10.1103/Physrevlett.73.2336  0.515
1994 Nakano A, Bi L, Kalia RK, Vashishta P. Molecular-dynamics study of the structural correlation of porous silica with use of a parallel computer Physical Review B. 49: 9441-9452. DOI: 10.1103/Physrevb.49.9441  0.546
1994 Nakano A, Kalia RK, Vashishta P. Nonlinear electron dynamics in a resonant tunneling diode: Langevin-quantum-dynamics simulations on a massively parallel computer Applied Physics Letters. 64: 2569-2571. DOI: 10.1063/1.111550  0.556
1994 Vashishta P, Kalia RK, de Leeuw SW, Greenwell DL, Nakano A, Jin W, Yu J, Bi L, Li W. Computer simulation of materials using parallel architectures Computational Materials Science. 2: 180-208. DOI: 10.1016/0927-0256(94)90063-9  0.361
1994 Nakano A, Kalia RK, Vashishta P. First sharp diffraction peak and intermediate-range order in amorphous silica: finite-size effects in molecular dynamics simulations Journal of Non-Crystalline Solids. 171: 157-163. DOI: 10.1016/0022-3093(94)90351-4  0.567
1994 Nakano A, Kalia RK, Vashishta P. Multiresolution molecular dynamics algorithm for realistic materials modeling on parallel computers Computer Physics Communications. 83: 197-214. DOI: 10.1016/0010-4655(94)90048-5  0.543
1994 Nakano A, Vashishta P, Kalia RK. Massively parallel algorithms for computational nanoelectronics based on quantum molecular dynamics Computer Physics Communications. 83: 181-196. DOI: 10.1016/0010-4655(94)90047-7  0.556
1993 Nakano A, Bi L, Kalia RK, Vashishta P. Structural correlations in porous silica: Molecular dynamics simulation on a parallel computer Physical Review Letters. 71: 85-88. DOI: 10.1103/Physrevlett.71.85  0.556
1993 Rino JP, Ebbsjö I, Kalia RK, Nakano A, Vashishta P. Structure of rings in vitreous SiO2 Physical Review B. 47: 3053-3062. DOI: 10.1103/Physrevb.47.3053  0.521
1993 Nakano A, Kalia RK, Vashishta P. Phonon-induced electron localization and magnetic-field effects in a double quantum dot Applied Physics Letters. 62: 3470-3472. DOI: 10.1063/1.109023  0.474
1993 Nakano A, Vashishta P, Kalia RK. Parallel multiple-time-step molecular dynamics with three-body interaction Computer Physics Communications. 77: 303-312. DOI: 10.1016/0010-4655(93)90178-F  0.537
1993 Kalia RK, de Leeuw S, Nakano A, Vashishta P. Molecular-dynamics simulations of Coulombic systems on distributed-memory MIMD machines Computer Physics Communications. 74: 316-326. DOI: 10.1016/0010-4655(93)90015-5  0.54
1993 Kalia RK, Jin W, leeuw SWD, Nakano A, Vashishta P. Atomistic simulations on parallel architectures International Journal of Quantum Chemistry. 48: 781-792. DOI: 10.1002/Qua.560480870  0.43
1992 Nakano A, Kalia RK, Vashishta P. Molecular Dynamics Simulation of Aerogel Silica on Parallel Computers Mrs Proceedings. 293. DOI: 10.1557/Proc-293-237  0.402
1992 Nakano A, Kalia RK, Vashishta P. Quantum Dynamical Simulation of Many Electron-Phonon Coupled Systems on Parallel Computers Mrs Proceedings. 291. DOI: 10.1557/Proc-291-73  0.544
1992 Li W, Kalia RK, Leeuw SD, Nakano A, Greenwell D, Vashishta P. Parallel Algorithms for Molecular-Dynamics Simulations of Coulombic Systems Mrs Proceedings. 291. DOI: 10.1557/Proc-291-267  0.567
1992 Antonio GA, Kalia RK, Nakano A, Vashishta P. Crystalline fragments in glasses Physical Review B. 45: 7455-7458. DOI: 10.1103/Physrevb.45.7455  0.504
1991 Nakano A, Kalia RK, Vashishta P. Simulation of correlated electron tunneling and a Coulomb blockade in a quantum-dot diode Physical Review B. 44: 8121-8128. DOI: 10.1103/Physrevb.44.8121  0.501
1991 Nakano A, Vashishta P, Kalia RK. Simulation of many-electron correlations in a resonant-tunneling diode Physical Review B. 43: 9066-9069. DOI: 10.1103/Physrevb.43.9066  0.505
1991 Nakano A, Vashishta P, Kalia RK. Electron transport in disordered systems: A nonequilibrium quantum-molecular-dynamics approach Physical Review B. 43: 10928-10932. DOI: 10.1103/Physrevb.43.10928  0.525
1990 Ichimaru S, Ogata S, Nakano A. Rates of nuclear fusion in metal hydrides Journal of the Physical Society of Japan. 59: 3904-3915. DOI: 10.1143/Jpsj.59.3904  0.316
1990 Ichimaru S, Nakano A, Ogata S, Tanaka S, Iyetomi H, Tajima T. Statistical-Mechanical Theory of Cold Nuclear Fusion in Metal Hydrides Journal of the Physical Society of Japan. 59: 1333-1340. DOI: 10.1143/Jpsj.59.1333  0.315
1989 Nakano A, Ichimaru S. Dynamic correlations in electron liquids. II. Single-particle Greens functions Physical Review B. 39: 4938-4944. DOI: 10.1103/Physrevb.39.4938  0.322
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