Year |
Citation |
Score |
2023 |
Kolesnikov AI, Krishnamoorthy A, Nomura KI, Wu Z, Abernathy DL, Huq A, Granroth GE, Christe KO, Haiges R, Kalia RK, Nakano A, Vashishta P. Inelastic Neutron Scattering Study of Phonon Density of States of Iodine Oxides and First-Principles Calculations. The Journal of Physical Chemistry Letters. 10080-10087. PMID 37917420 DOI: 10.1021/acs.jpclett.3c02357 |
0.453 |
|
2023 |
Lin MF, Kochat V, Krishnamoorthy A, Oftelie LB, Weninger C, Zheng Q, Zhang X, Apte A, Tiwary CS, Shen X, Li R, Kalia R, Ajayan P, Nakano A, Vashishta P, et al. Author Correction: Ultrafast non-radiative dynamics of atomically thin MoSe. Nature Communications. 14: 4917. PMID 37582925 DOI: 10.1038/s41467-023-40538-w |
0.48 |
|
2023 |
Linker TM, Nomura KI, Fukushima S, Kalia RK, Krishnamoorthy A, Nakano A, Shimamura K, Shimojo F, Vashishta P. Induction and Ferroelectric Switching of Flux Closure Domains in Strained PbTiO with Neural Network Quantum Molecular Dynamics. Nano Letters. PMID 37556684 DOI: 10.1021/acs.nanolett.3c01885 |
0.474 |
|
2023 |
Yang L, Jaramillo R, Kalia RK, Nakano A, Vashishta P. Pressure-Controlled Layer-by-Layer to Continuous Oxidation of ZrS(001) Surface. Acs Nano. PMID 37053468 DOI: 10.1021/acsnano.2c12724 |
0.423 |
|
2023 |
Aditya A, Mishra A, Baradwaj N, Nomura KI, Nakano A, Vashishta P, Kalia RK. Wrinkles, Ridges, Miura-Ori, and Moiré Patterns in MoSe Using Neural Networks. The Journal of Physical Chemistry Letters. 14: 1732-1739. PMID 36757778 DOI: 10.1021/acs.jpclett.2c03539 |
0.453 |
|
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 |
0.498 |
|
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 |
0.488 |
|
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 |
0.486 |
|
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 |
0.453 |
|
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 |
0.439 |
|
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 |
0.496 |
|
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 |
0.509 |
|
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 |
0.436 |
|
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 |
0.448 |
|
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 |
0.49 |
|
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 |
0.512 |
|
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 |
0.488 |
|
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 |
0.412 |
|
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 |
0.462 |
|
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, ... ... Vashishta P, 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 |
0.426 |
|
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 |
0.47 |
|
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 |
0.507 |
|
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, 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 |
0.449 |
|
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 |
0.493 |
|
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 |
0.488 |
|
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 |
0.518 |
|
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 |
0.551 |
|
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 |
0.49 |
|
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 |
0.532 |
|
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 |
0.518 |
|
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 |
0.553 |
|
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 |
0.519 |
|
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 |
0.513 |
|
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 |
0.489 |
|
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 |
0.503 |
|
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 |
0.457 |
|
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 |
0.461 |
|
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 |
0.464 |
|
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, ... Vashishta PD, et al. Tellurene Photodetector with High Gain and Wide Bandwidth. Acs Nano. PMID 31860271 DOI: 10.1021/Acsnano.9B04507 |
0.441 |
|
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 |
0.452 |
|
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 |
0.553 |
|
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 |
0.519 |
|
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 |
0.526 |
|
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 |
0.519 |
|
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 |
0.523 |
|
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, ... ... Vashishta P, et al. Optical Control of Non-Equilibrium Phonon Dynamics. Nano Letters. PMID 31260315 DOI: 10.1021/Acs.Nanolett.9B01179 |
0.546 |
|
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 |
0.539 |
|
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 |
0.535 |
|
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 |
0.549 |
|
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 |
0.583 |
|
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 |
0.498 |
|
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 |
0.556 |
|
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 |
0.508 |
|
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 |
0.525 |
|
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, ... ... Vashishta P, 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 |
0.536 |
|
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 |
0.562 |
|
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 |
0.49 |
|
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 |
0.572 |
|
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 |
0.477 |
|
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 |
0.482 |
|
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 |
0.557 |
|
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 |
0.504 |
|
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 |
0.58 |
|
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 |
0.558 |
|
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 |
0.536 |
|
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 |
0.519 |
|
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 |
0.519 |
|
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 |
0.578 |
|
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 |
0.503 |
|
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 |
0.581 |
|
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 |
0.573 |
|
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 |
0.513 |
|
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 |
0.506 |
|
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 |
0.392 |
|
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 |
0.523 |
|
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 |
0.526 |
|
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 |
0.552 |
|
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 |
0.517 |
|
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 |
0.379 |
|
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 |
0.568 |
|
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 |
0.504 |
|
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 |
0.461 |
|
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 |
0.542 |
|
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 |
0.581 |
|
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 |
0.496 |
|
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 |
0.565 |
|
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 |
0.567 |
|
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 |
0.504 |
|
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 |
0.539 |
|
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 |
0.566 |
|
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 |
0.476 |
|
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 |
0.543 |
|
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 |
0.58 |
|
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 |
0.56 |
|
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 |
0.522 |
|
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 |
0.594 |
|
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 |
0.546 |
|
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 |
0.545 |
|
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 |
0.635 |
|
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 |
0.528 |
|
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 |
0.672 |
|
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 |
0.448 |
|
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 |
0.556 |
|
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 |
0.549 |
|
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 |
0.581 |
|
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. |
0.492 |
|
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 |
0.545 |
|
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 |
0.72 |
|
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 |
0.585 |
|
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 |
0.549 |
|
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 |
0.665 |
|
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 |
0.536 |
|
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 |
0.692 |
|
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 |
0.675 |
|
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 |
0.684 |
|
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 |
0.54 |
|
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 |
0.524 |
|
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 |
0.631 |
|
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 |
0.523 |
|
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 |
0.525 |
|
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 |
0.64 |
|
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 |
0.528 |
|
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 |
0.537 |
|
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 |
0.72 |
|
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 |
0.532 |
|
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 |
0.509 |
|
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 |
0.49 |
|
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 |
0.537 |
|
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 |
0.555 |
|
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 |
0.545 |
|
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 |
0.52 |
|
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 |
0.539 |
|
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 |
0.563 |
|
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 |
0.482 |
|
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 |
0.525 |
|
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 |
0.513 |
|
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 |
0.492 |
|
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 |
0.535 |
|
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 |
0.586 |
|
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 |
0.671 |
|
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 |
0.558 |
|
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 |
0.759 |
|
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 |
0.523 |
|
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 |
0.564 |
|
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 |
0.541 |
|
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 |
0.53 |
|
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 |
0.543 |
|
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 |
0.744 |
|
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 |
0.541 |
|
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 |
0.537 |
|
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 |
0.487 |
|
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 |
0.574 |
|
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 |
0.547 |
|
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 |
0.531 |
|
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 |
0.512 |
|
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 |
0.641 |
|
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 |
0.588 |
|
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 |
0.542 |
|
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 |
0.57 |
|
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 |
0.666 |
|
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 |
0.564 |
|
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 |
0.55 |
|
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 |
0.555 |
|
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 |
0.599 |
|
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 |
0.595 |
|
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 |
0.565 |
|
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 |
0.582 |
|
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 |
0.558 |
|
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 |
0.57 |
|
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 |
0.576 |
|
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. |
0.517 |
|
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 |
0.541 |
|
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 |
0.58 |
|
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 |
0.625 |
|
2007 |
Wang W, Kalia RK, Aiichiro Nakano, Vashishta P. Nanoscale thermal property of amorphous sic: A molecular dynamics study Materials Research Society Symposium Proceedings. 1022: 50-55. DOI: 10.1557/Proc-1022-Ii05-10 |
0.367 |
|
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 |
0.575 |
|
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 |
0.548 |
|
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 |
0.761 |
|
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 |
0.707 |
|
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 |
0.55 |
|
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 |
0.496 |
|
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 |
0.593 |
|
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 |
0.592 |
|
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 |
0.519 |
|
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 |
0.619 |
|
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 |
0.524 |
|
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 |
0.527 |
|
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 |
0.521 |
|
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 |
0.516 |
|
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 |
0.673 |
|
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 |
0.52 |
|
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 |
0.562 |
|
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 |
0.724 |
|
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 |
0.537 |
|
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 |
0.664 |
|
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 |
0.682 |
|
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 |
0.578 |
|
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 |
0.579 |
|
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. |
0.436 |
|
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 |
0.499 |
|
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 |
0.521 |
|
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 |
0.559 |
|
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 |
0.563 |
|
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 |
0.554 |
|
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 |
0.71 |
|
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 |
0.552 |
|
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 |
0.507 |
|
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 |
0.708 |
|
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 |
0.579 |
|
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 |
0.578 |
|
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 |
0.569 |
|
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 |
0.588 |
|
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 |
0.617 |
|
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 |
0.542 |
|
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 |
0.504 |
|
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 |
0.558 |
|
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 |
0.504 |
|
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. |
0.403 |
|
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 |
0.58 |
|
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 |
0.641 |
|
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 |
0.672 |
|
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 |
0.553 |
|
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 |
0.54 |
|
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 |
0.437 |
|
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 |
0.452 |
|
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 |
0.538 |
|
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 |
0.661 |
|
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 |
0.573 |
|
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 |
0.564 |
|
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 |
0.472 |
|
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 |
0.531 |
|
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 |
0.654 |
|
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 |
0.515 |
|
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 |
0.546 |
|
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 |
0.51 |
|
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 |
0.491 |
|
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 |
0.55 |
|
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 |
0.639 |
|
1999 |
Vashishta P, Kalia RK, Nakano A. Large-scale atomistic simulations of dynamic fracture Computing in Science and Engineering. 1: 56-65. |
0.506 |
|
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 |
0.582 |
|
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 |
0.5 |
|
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 |
0.663 |
|
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 |
0.489 |
|
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 |
0.53 |
|
1997 |
Omeltchenko A, Yu J, Kalia RK, Vashishta P. Crack front propagation and fracture in a graphite sheet: A molecular-dynamics study on parallel computers Physical Review Letters. 78: 2148-2151. DOI: 10.1103/Physrevlett.78.2148 |
0.309 |
|
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 |
0.493 |
|
1997 |
Broughton JQ, Meli CA, Vashishta P, Kalia RK. Direct atomistic simulation of quartz crystal oscillators: Bulk properties and nanoscale devices Physical Review B - Condensed Matter and Materials Physics. 56: 611-618. DOI: 10.1103/Physrevb.56.611 |
0.357 |
|
1997 |
Kalia RK, Nakano A, Omeltchenko A, Tsuruta K, Vashishta P. Million atom molecular dynamics simulation of nanophase silicon nitride Tms Annual Meeting. 89-96. |
0.319 |
|
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 |
0.521 |
|
1996 |
Li W, Kalia RK, Vashishta P. Amorphization and fracture in silicon diselenide nanowires: A molecular dynamics study Physical Review Letters. 77: 2241-2244. DOI: 10.1103/Physrevlett.77.2241 |
0.325 |
|
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 |
0.488 |
|
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. |
0.528 |
|
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 |
0.507 |
|
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 |
0.461 |
|
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 |
0.536 |
|
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 |
0.521 |
|
1994 |
Jin W, Kalia RK, Vashishta P, Rino JP. Structural transformation in densified silica glass: A molecular-dynamics study Physical Review B. 50: 118-131. DOI: 10.1103/Physrevb.50.118 |
0.315 |
|
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 |
0.497 |
|
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 |
0.56 |
|
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 |
0.52 |
|
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 |
0.476 |
|
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 |
0.487 |
|
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 |
0.563 |
|
1993 |
Jin W, Vashishta P, Kalia RK, Rino JP. Dynamic structure factor and vibrational properties of SiO2 glass Physical Review B. 48: 9359-9368. DOI: 10.1103/Physrevb.48.9359 |
0.328 |
|
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 |
0.47 |
|
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 |
0.482 |
|
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 |
0.467 |
|
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 |
0.468 |
|
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 |
0.547 |
|
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 |
0.561 |
|
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 |
0.512 |
|
1992 |
Jin W, Degani MH, Kalia RK, Vashishta P. Superconductivity in Ba1-xKxBiO3 Physical Review B. 45: 5535-5546. DOI: 10.1103/Physrevb.45.5535 |
0.301 |
|
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 |
0.444 |
|
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 |
0.514 |
|
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 |
0.47 |
|
1990 |
Yang LH, Kalia RK, Vashishta P. Electron Trapping in Amorphous Silicon - A Quantum Molecular Dynamics Study Mrs Proceedings. 192. DOI: 10.1557/Proc-192-781 |
0.372 |
|
1989 |
GREENWELL D, KALIA R, PATTERSON J, VASHISHTA P. MOLECULAR DYNAMICS ALGORITHM ON THE CONNECTION MACHINE International Journal of High Speed Computing. 1: 321-328. DOI: 10.1142/S0129053389000172 |
0.328 |
|
1989 |
Vashishta P, Kalia RK, Antonio GA, Ebbsjö I. Atomic correlations and intermediate-range order in molten and amorphous GeSe2 Physical Review Letters. 62: 1651-1654. DOI: 10.1103/Physrevlett.62.1651 |
0.371 |
|
1989 |
Kalia RK, Vashishta P, De Leeuw SW. Quantum molecular dynamics study of electron transport in an external field The Journal of Chemical Physics. 90: 6802-6803. DOI: 10.1063/1.456299 |
0.316 |
|
1989 |
Antonio GA, Kalia RK, Vashishta P. A molecular dynamics study of SiSe2 glass Solid State Ionics. 32: 950-953. DOI: 10.1016/0167-2738(88)90049-5 |
0.369 |
|
1988 |
Vashishta P, Rino JP, Kalia RK. Molecular Dynamics Simulation of Mass and Charge Transport in Superionic Conductors, and Structural Correlations in Chalcogenide Glasses Mrs Proceedings. 135. DOI: 10.1557/Proc-135-27 |
0.381 |
|
1988 |
Rino JP, Hornos YMM, Antonio GA, Ebbsjö I, Kalia RK, Vashishta P. Structural and dynamical correlations in Ag2Se: A molecular dynamics study of superionic and molten phases The Journal of Chemical Physics. 89: 7542-7555. DOI: 10.1063/1.455287 |
0.375 |
|
1988 |
Antonio GA, Feuston BP, Kalia RK, Vashishta P. Ground-state and finite-temperature energetics and topologies of germanium microclusters The Journal of Chemical Physics. 88: 7671-7686. DOI: 10.1063/1.454281 |
0.312 |
|
1988 |
Rino JP, Hornos YMM, Antonio GA, Kalia RK, Vashishta P. Superionic Ag2Se: A molecular dynamics study Solid State Ionics. 26: 172. DOI: 10.1016/0167-2738(88)90168-3 |
0.375 |
|
1988 |
Hornos YMM, Antonio GA, Rino JP, Kalia RK, Vashishta P. AbstractMolten Ag2Se: A molecular dynamics study Solid State Ionics. 26. DOI: 10.1016/0167-2738(88)90109-9 |
0.373 |
|
1988 |
Antonio GA, Kalia RK, Vashishta P. Molecular dynamics study of SiSe 2 glass Solid State Ionics. 26: 147. DOI: 10.1016/0167-2738(88)90049-5 |
0.367 |
|
1985 |
Kalia RK, De Leeuw SW, Vashishta P. Fractal dimensionality of Brownian motion in two dimensions Journal of Physics C: Solid State Physics. 18: L905-L908. DOI: 10.1088/0022-3719/18/28/002 |
0.306 |
|
1982 |
Kalia RK, Vashishta P, Mahanti SD. Orientational order-disorder transition on a surface Physical Review Letters. 49: 676-680. DOI: 10.1103/Physrevlett.49.676 |
0.317 |
|
1981 |
Kalia RK, Vashishta P, De Leeuw SW, Rahman A. On the oscillatory behaviour of velocity autocorrelation function of a 2D electron liquid Journal of Physics C: Solid State Physics. 14. DOI: 10.1088/0022-3719/14/32/006 |
0.303 |
|
1981 |
Kalia RK, Vashishta P. Interfacial colloidal crystals and melting transition Journal of Physics C: Solid State Physics. 14. DOI: 10.1088/0022-3719/14/22/002 |
0.32 |
|
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