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<div class="entry page publish author-razakh post-2085">
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<div class="post-header">
<h1 class="post-title">Publications</h1>
</div>
<div class="post-content">
<p><b style="color: black;">Note:</b> </p>
<p style="color: black; display: inline;">
You need Adobe Reader to read the papers in PDF format. You can download it for free <a style="color: blue" target="_blank" href="http://www.adobe.com/products/acrobat/readstep2.html" rel="noopener noreferrer">from here</a>
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<ol>
<h2>2026</h2>
<li>
<a href="papers/Baradwaj-SupercriticalWater-JCP26.pdf">Supercritical water at ten densities from 0.1 to 1.0 gr/cc at 1000 K using ab initio molecular dynamics simulations</a><br>N. Baradwaj, K. Nomura, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Journal of Chemical Physics</i><b> 164</b>, 024501: 1-15 (2026)</li>
<h2>2025</h2>
<li>
<a href="papers/Razakh-MLMD-SC25.pdf">Multiscale light-matter dynamics in quantum materials: from electrons to topological superlattices</a><br>T. M. Razakh, T. Linker, Y. Luo, N. Piroozan, J. Pennycook, N. Kumar, A. Musaelian, A. Johansson, B. Kozinsky, R. K. Kalia, P. Vashishta, F. Shimojo, S. Hattori, K. Nomura, and A. Nakano<br><i>Proceedings of Supercomputing</i><b> SC25 </b>, pp. 36-45 (2025) ACM Gordon Bell Prize finalist</li>
<li>
<a href="papers/Dasgupta-PhotochemcalAcylsilane-JPCL25.pdf">Photochemistry and Thermal Chemistry in Polymeric Ceramic Precursors</a><br>N. Dasgupta, K. Ito, T. M. Linker, W. Sugimoto, S. Mortazavi, R. K. Kalia, A. Nakano, A. T. Radosevich, K. Shimamura, F. Shimojo, A. van Duin, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 16</b>, 9874-9883 (2025)</li>
<li>
<a href="papers/Fukushima-Photographitization-JPCL25.pdf">Photo-induced phase transition of diamond: a nonadiabatic quantum molecular dynamics study</a><br>S. Fukushima, N. Dasgupta, R. K. Kalia, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 16</b>, 9267-9272 (2025)</li>
<li>
<a href="papers/Nomura-AllegroFM-JPCL25.pdf">Allegro-FM: towards equivariant foundation model for exascale molecular dynamics simulations</a><br>K. Nomura, S. Hattori, S. Ohmura, I. Kanemasu, K. Shimamura, N. Dasgupta, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 16</b>, 6637 (2025)</li>
<li>
<a href="papers/Wang-MMT-BN-PC-CEJ25.pdf">Ultrahigh energy density in high-temperature polymer dielectric reinforced by bilayer nanocoating</a><br>Y. Wang, T. Linker, K. M. A. Hurayra-Lizu, L. A. Ortiz-Flores, D. Kamal, J. Zhou, H. Nguyen, C. Li, W. Gao, A. Konstantinou, L. Chen, B. D. Huey, R. Ramprasad, A. Nakano, F. Shimojo, P. Vashishta, and Y. Cao<br><i>Chemical Engineering Journal</i><b> 507</b>, 160613: 1-7 (2025)</li>
<h2>2024</h2>
<li>
<a href="papers/Irie-MoS2-JPCC24.pdf">Thermoelectric Grain Boundary in Monolayer MoS2</a><br>A. Irie, A. Aditya, K. Nomura, S. Fukushima, S. Hattori, R. K. Kalia, A. Nakano, V. Rodin, F. Shimojo, S. Tomiya, and P. Vashishta<br><i>Journal of Physical Chemistry C</i><b> 128</b>, 16172–16178 (2024)</li>
<li>
<a href="papers/Linker-IonizedSilica-JACS24.pdf">Catalysis in extreme field environments: a theoretical case study of strongly ionized SiO2 nanoparticle surfaces</a><br>T. M. Linker, R. Dagar, A. Feinberg, S. Sahel-Schackis, K. Nomura, A. Nakano, F. Shimojo, P. Vashishta, U. Bergmann, M. F. Kling, and A. M. Summers<br><i>Journal of American Chemical Society</i><b> 146</b>, 27563-27570 (2024)</li>
<li>
<a href="papers/Hokyo-ORN-NDR-JPCL24.pdf">Photoinduced negative differential resistance at a graphene/silicon interface: a nonadiabatic quantum molecular dynamics study</a><br>H. Hokyo, K. Ito, R. K. Kalia, R. Kapadia, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 15</b>, 9226-9232 (2024)</li>
<li>
<a href="papers/Dagar-SilicaChargeDynamics-SAdv24.pdf">Tracking surface charge dynamics on single nanoparticles</a><br>R. Dagar, W. Zhang, P. Rosenberger, T. M. Linker, A. Sousa-Castillo, M. Neuhaus, S. Mitra, S. Biswas, A. Feinberg, A. M. Summers, A. Nakano, P. Vashishta, F. Shimojo, J. Wu, C. Costa Vera, S. Maier, E. Cortes, B. Bergues, and M. F. Kling<br><i>Science Advances</i><b> 10</b>, eadp1890: 1-9 (2024)</li>
<li>
<a href="papers/Ma-AlkaliHydroxideWater-JCP24.pdf">Alkali hydroxide (LiOH, NaOH, KOH) in water: Structural and vibrational properties, including neutron scattering results</a><br>R. Ma, N. Baradwaj, K. Nomura, A. Krishnamoorthy, R. K. Kalia, A. Nakano, P. Vashishta<br><i>Journal of Chemical Physics</i><b> 160</b>, 134309: 1-20 (2024)</li>
<li>
<a href="papers/Linker-Ammonia-NComm24.pdf">Neutron scattering and neural-network quantum molecular dynamics investigation of the vibrations of ammonia along the solid-to-liquid transition</a><br>T. M. Linker, A. Krishnamoorthy, L. L. Daemen, A. J. Ramirez-Cuesta, K. Nomura, A. Nakano, Y. Q. Cheng, W. R. Hicks, A. I. Kolesnikov, and P. Vashishta<br><i>Nature Communications</i><b> 15</b>, 3911: 1-12 (2024)</li>
<li>
<a href="papers/Nomura-MAP-JPCL24.pdf">Molecular autonomous pathfinder using deep reinforcement learning</a><br>K. Nomura, A. Mishra, T. Sang, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 15</b>, 5288-5294 (2024)</li>
<h2>2023</h2>
<li>
<a href="papers/Baradwaj-KibbleZurekBTO-APL23.pdf">Kibble-Zurek scaling of nonequilibrium phase transition in barium titanate</a><br>N. Baradwaj, A. Krishnamoorthy, K. Nomura, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Applied Physics Letters</i><b> 123</b>, 252901: 1-5 (2023)</li>
<li>
<a href="papers/Kolesnikov-I2Oy-JPCL23.pdf">Inelastic neutron scattering study of phonon density of states of iodine oxides and first-principles calculations</a><br>A. I. Kolesnikov, A. Krishnamoorthy, K. Nomura, Z. Wu, D. L. Abernathy, A. Huq, G. E. Granroth, K. O. Christe, R. Haiges, R. K. Kalia, A. Nakano, and Priya Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 14</b>, 10080-10087 (2023)</li>
<li>
<a href="papers/Mishra-PolymerRefractiveIndex-APL23.pdf">High-throughput computation and machine learning of refractive index of polymers</a><br>A. Mishra, P. Rajak, A. Irie, S. Fukushima, R. K. Kalia, A. Nakano, K. Nomura, F. Shimojo, and P. Vashishta<br><i>Applied Physics Letters</i><b> 123</b>, 121901: 1-5 (2023)</li>
<li>
<a href="papers/Linker-NNQMDBEC-NanoLett23.pdf">Induction and ferroelectric switching of flux closure domains in strained PbTiO3 with neural network quantum molecular dynamics</a><br>T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta<br><i>Nano Letters</i><b> 23</b>, 7456-7462 (2023)</li>
<li>
<a href="papers/Mishra-ReaxPQ+-CMS23.pdf">Computational framework for polymer synthesis to study dielectric properties using polarizable reactive molecular dynamics</a><br>A.Mishra, L. Chen, Z. Li, K. Nomura, A. Krishnamoorthy, S. Fukushima, S. C. Tiwari, R. K. Kalia, A. Nakano, R. Ramprasad, G. Sotzing, Y. Cao, P. Vashishta
<br><i>Computational Materials Science</i><b> 228</b>, 112340 (2023)</li>
<li>
<a href="papers/Ibayashi-Allegro-Legato-ISC23.pdf">Allegro-Legato: Scalable, Fast, and Robust Neural-Network Quantum Molecular Dynamics via Sharpness-Aware Minimization</a><br>H. Ibayashi, T. M. Razakh, L. Yang, T. Linker, M. Olguin, S. Hattori, Y. Luo, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta<br><i>ISC High Performance, LNCS</i><b> 13948</b>, 223-239 (2023)</li>
<li>
<a href="papers/Yang-ZrS2Oxidation-ACSNano23.pdf">Pressure-controlled layer-by-layer to continuous oxidation of ZrS2(001) surface</a><br>L. Yang, R. Jaramillo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>ACS Nano</i><b> 17</b>, 7576-7583 (2023)</li>
<li>
<a href="papers/Aditya-WrinkleMoSe2-JPCL23.pdf">Wrinkles, ridges, miura-ori, and moiré patterns in MoSe2 using neural networks</a><br>A. Aditya, A. Mishra, N. Baradwaj, K. Nomura, A. Nakano, P. Vashishta, and R. K. Kalia<br><i>Journal of Physical Chemistry Letters</i><b> 14</b>, 1732-1739 (2023)</li>
<h2>2022</h2>
<li>
<a href="papers/Linker-skyronium-JPCL22.pdf">Squishing skyrmions: symmetry guided dynamic transformation of polar topologies under compression</a><br>T. Linker, K. Nomura, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Shimamura, F. Shimojo, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 13</b>, 11335-11345 (2022)</li>
<li>
<a href="papers/Misawa-Ag2S-SRep22.pdf">Defect-free and crystallinity-preserving ductile deformation in semiconducting Ag2S</a><br>M. Misawa, H. Hokyo, S. Fukushima, K. Shimamura, A. Koura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Scientific Reports</i><b> 12</b>, 19458: 1-8 (2022)</li>
<li>
<a href="papers/Yang-GeTe-JPCL22.pdf">Photoexcitation-induced nonthermal ultrafast loss of long-range order in GeTe</a><br>L. Yang, S. C. Tiwari, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, P. Vashishta, and P. S. Branicio<br><i>Journal of Physical Chemistry Letters</i><b> 13</b>, 10230-10236 (2022)</li>
<li>
<a href="papers/Linker-PolarTopotronics-FrontNano22.pdf">Towards computational polar-topotronics: multiscale neural-network quantum molecular dynamics simulations of polar vortex states in SrTiO3/PbTiO3 nanowires</a><br>T. Linker, S. Fukshima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta<br><i>Frontiers in Nanotechnology</i><b> 4</b>, 884149: 1-7 (2022)</li>
<li>
<a href="papers/Fukushima-DielectricAl2O3-APL22.pdf">Thickness dependence of dielectric constant of alumina films based on first-principles calculations</a><br>S. Fukushima, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta<br><i>Applied Physics Letters</i><b> 121</b>, 062902: 1-5 (2022)</li>
<li>
<a href="papers/Gurniak-Aramid-JCP22.pdf">Anisotropic atomistic shock response mechanisms of aramid crystals</a><br>E. J. Gurniak, S. C. Tiwari, S. Hong, A. Nakano, R. K. Kalia, P. Vashishta, and P. S. Branicio<br><i>Journal of Chemical Physics</i><b> 157</b>, 044105: 1-9 (2022)</li>
<li>
<a href="papers/Krishnamoorthy-ammonia-JPCL22.pdf">Hydrogen bonding in liquid ammonia</a><br>A. Krishnamoorthy, K. Nomura, N. Baradwaj, K. Shimamura, R. Ma, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 13</b>, 7051-7057 (2022)</li>
<li>
<a href="papers/Wang-NNLA-JCIM22.pdf">A neural network for principle of least action</a><br>B. Wang, S. Jackson, A. Nakano, K. Nomura, P. Vashishta, and R. K. Kalia<br><i>Journal of Chemical Information and Modeling</i><b> 62</b>, 3346-3351 (2022)</li>
<li>
<a href="papers/Linker-PTO-XSNNQMD-SAdv22.pdf">Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics</a><br>T. Linker, K. Nomura, A. Aditya, S. Fukshima, R. K. Kalia, A. Krishnamoorthy, A. Nakano, P. Rajak, K. Shimmura, F. Shimojo, and P. Vashishta<br><i>Science Advances</i><b> 8</b>, eabk2625: 1-7 (2022)</li>
<h2>2021</h2>
<li>
<a href="papers/Singh-TMDC-iScience21.pdf">Strategies towards development of alloy two-dimensional (2D) transitional metal di-chalcogenides: summary and prospective</a><br>A. K. Singh, P. Kumbhakar, A. Krishnamoorthy, A. Nakano, K. K. Sadasivuni, P. Vashishta, A. K. Roy, V. Kochat, and C. S. Tiwary<br><i>iScience</i><b> 24</b>, 103532: 1-15 (2021)</li>
<li>
<a href="papers/Linker-PEBN-ACSAMI21.pdf">Deep well trapping of hot carriers in hexagonal boron nitride coating of polymer dielectrics</a><br>T. Linker, Y. Wang, A. Mishra, D. Kamal, Y. Cao, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, G. Sotzing, and P. Vashishta<br><i>ACS Applied Materials Interfaces</i><b> 13</b>, 60393-60400 (2021)</li>
<li>
<a href="papers/Krishnamoorthy-AlScN-Nanotech21.pdf">Electric-field-induced crossover of polarization reversal mechanisms in Al1-xScxN ferroelectrics</a><br>A. Krishnamoorthy, S. C. Tiwari, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Nanotechnology</i><b> 32</b>, 49LT02: 1-9 (2021)</li>
<li>
<a href="papers/Razakh-PND-SWX21.pdf">PND: Physics-informed neural-network software for molecular dynamics applications</a><br>T. M. Razakh, B. Wang, S. Jackson, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta<br><i>SoftwareX</i><b> 15</b>, 100789: 1-5 (2021)</li>
<li>
<a href="papers/Rajak-RVCVD-npjCM21.pdf">Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials</a><br>P. Rajak, A. Krishnamoorthy, A. Mishra, R. K. Kalia, A. Nakano and P. Vashishta<br><i>npj Computational Materials</i><b> 7</b>, 108: 1-9 (2021)</li>
<li>
<a href="papers/Rajak-KirigamiRL-npjCM21.pdf">Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials</a><br>P. Rajak, B. Wang, K. Nomura, Y. Luo, A. Nakano, R. K. Kalia and P. Vashishta<br><i>npj Computational Materials</i><b> 7</b>, 102: 1-8 (2021)</li>
<li>
<a href="papers/Rajak-NNQMD-GeSe2-JPCL21.pdf">Neural network quantum molecular dynamics, intermediate range order in GeSe2, and neutron scattering experiments</a><br>P. Rajak, N. Baradwaj, K. Nomura, A. Krishnamoorthy, J. P. Rino, K. Shimamura, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 12</b>, 6020-6028 (2021)</li>
<li>
<a href="papers/Nazarova-DielectricPolymerRNN-JCIM21.pdf">Dielectric polymer property prediction using recurrent neural networks with optimizations</a><br>A. L. Nazarova, L. Yang, K. Liu, A. Mishra, R. K. Kalia, K. Nomura, A. Nakano, P. Vashishta, and P. Rajak<br><i>Journal of Chemical Information and Modeling</i><b> 61</b>, 2175-2186 (2021)</li>
<li>
<a href="papers/Krishnamoorthy-DielectricWaterNNQMD-PRL21.pdf">Dielectric constant of liquid water using neural network ab initio molecular dynamics</a><br>A. Krishnamoorthy, K. Nomura, N. Baradwaj, K. Shimamura, P. Rajak, A. Mishra, S. Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review Letters</i><b> 126</b>, 216403:1-7 (2021)</li>
<li>
<a href="papers/Powers-MISTIQS-SWX21.pdf">MISTIQS: an open-source software for performing quantum dynamics simulations on quantum computers</a><br>C. Powers, L. Bassman, T. M. Linker, K. Nomura, S. Gulania, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>SoftwareX</i><b> 14</b>, 100696: 1-6 (2021)</li>
<li>
<a href="papers/Rajak-MetaNi-APL21.pdf">Mechanical behavior of ultralight nickel metamaterial</a><br>P. Rajak, A. Nakano, P. Vashishta and R. K. Kalia<br><i>Applied Physics Letters</i><b> 118</b>, 081902:1-4 (2021)</li>
<li>
<a href="papers/Hong-MoO3H2SH2-JPCL21.pdf">Sulfurization of MoO3 in chemical vapor deposition synthesis of MoS2 enhanced by an H2S/H2 mixture</a><br>S. Hong, S. Tiwari, A. Krishnamoorthy, K. Nomura, C. Sheng, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i><b> 12</b>, 1997-2003 (2021)</li>
<li>
<a href="papers/Krishnamoorthy-ThermalMoWSe2-SRep21.pdf"> Lattice thermal transport in two-dimensional alloys and fractal heterostructures
</a><br>A. Krishnamoorthy, N. Baradwaj, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Scientific Reports</i><b> 11</b>, 1656:1-8 (2021)</li>
<li>
<a href="papers/Krishnamoorthy-EZFF-SoftwareX21.pdf">EZFF: Python library for multi-objective parameterization and uncertainty quantification of interatomic forcefields for molecular dynamics</a><br>A. Krishnamoorthy, A. Mishra, D. kamal, S. Hong, K. Nomura, S. C. Tiwari, A. Nakano, R. K. Kalia, R. Ramprasad and P. Vashishta<br><i>SoftwareX</i><b> 13</b>, 100663:1-9 (2021)</li>
<li>
<a href="papers/Attar-MoTe2-SDy21.pdf">Carrier-specific dynamics in 2H-MoTe2 observed by femtosecond soft X-ray absorption spectroscopy using an X-ray free-electron laser</a><br>A. Britz, A. R. Attar, X. Zhang, H.-T. Chang, C. Nyby, A. Krishnamoorthy, S. H. Park, S. Kwon, M. Kim, D. Nordlund, S. Sainio, T. F. Heinz, S. R. Leone, A. M. Lindenberg, A. Nakano, P. Ajayan, P. Vashishta, D. Fritz, M.-F. Lin, and U. Bergmann<br><i>Structural Dynamics</i><b> 8</b>, 014501:1-10 (2021)</li>
<li>
<a href="papers/Bassman-QuntumCompiler-QST21.pdf">Domain-specific compilers for dynamic simulations of quantum materials on quantum computers</a><br>L. Bassman, S. Gulania, C. Powers, R. Li, T. Linker, K. Liu, T. K. S. Kumar, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Quantum Science and Technology</i><b> 6</b>, 014007: 1-12 (2021)</li>
<h2>2020</h2>
<li>
<a href="papers/Shen-TellurenePhotodetector-ACSNano20.pdf">Tellurene photodetector with high gain and wide bandwidth</a><br>C. Shen, Y. Liu, J. Wu, C. Xu, D. Cui, Z. Li, Q. Liu, Y. Li, Y. Wang, X. Cao, H. Kumazoe, F. Shimojo, A. Krishnamoorthy, R. K. Kalia, A. Nakano, P. Vashishta, M. R. Amer, A. N. Abbas, H. Wang, W. Wu, and C. Zhou<br><i>ACS Nano</i><b> 14</b>, 303-310 (2020)</li>
<li>
<a href="papers/Jo-ZrSSeOxidation-NanoLett20.pdf">Tape-time processing: kinetics and mechanisms of native oxidation of transition metal dichalcogenides ZrSxSe2-x and MoS2</a><br>S. S. Jo, A. Singh, L. Yang, S. C. Tiwari, S. Hong, A. Krishnamoorthy, M. G. Sales, S. M. Oliver, J. Fox, R. L. Cavalero, D. W. Snyder, P. M. Vora, S. J. McDonnell, P. Vashishta, R. K. Kalia, A. Nakano, and R. Jaramillo<br><i>Nano Letters</i> <b>20</b>, 8592-8599 (2020)</li>
<li>
<a href="papers/Attar-MoTe2-ACSNano20.pdf">Simultaneous observation of carrier-specific redistribution and coherent lattice dynamics in 2H-MoTe2 with femtosecond core-level spectroscopy</a><br>A. R. Attar, H.-T. Chang, A. Britz, X. Zhang, M.-F. Lin, A. Krishnamoorthy, T. Linker, D. Fritz, D. M. Neumark, R. K. Kalia, A. Nakano, P. Ajayan, P. Vashishta, U. Bergmann, and S. R. Leone<br><i>ACS Nano</i> <b>14</b>, 15829-15840 (2020)</li>
<li>
<a href="papers/Tiwari-PhotoAmorphizationSb2Te3-JPCL20.pdf">Photoexcitation induced ultrafast nonthermal amorphization in Sb2Te3</a><br>S. C. Tiwari, R. K. Kalia, A. Nakano, F. Shimojo, P. Vashishta, and P. S. Branicio<br><i>Journal of Physical Chemistry Letters</i> <b>11</b>, 10242-10249 (2020)<br>
</li>
<li>
<a href="papers/Linker-STO-JPCL20.pdf">Optically induced three-stage picosecond amorphization in low temperature SrTiO3</a><br>T.
Linker, S. Tiwari, S. Fukushima, R. K. Kalia, A. Krishnamoorthy, A.
Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i> <b>11</b>, 9605-9612 (2020)<br>
</li>
<li>
<a href="papers/Ning-Sb2Te3-ActaMater20.pdf">Differences in Sb2Te3 growth by pulsed laser and sputter deposition</a><br>J.
Ning, J. C. Martinez, J. Momand, H. Zhang, S. C. Tiwari, F. Shimojo, A.
Nakano, R. K. Kalia, P. Vashishta, P. S. Branicio, B. J. Kooi, and R.
E. Simpson<br><i>Acta Materialia</i> <b>200</b>, 811-820 (2020)<br>
</li>
<li>
<a href="papers/Sajib-Polyamide-Langmuir20.pdf">Atomistic simulations of biofouling and molecular transfer of crosslinked aromatic polyamide membrane for desalination</a><br>M. S. J. Sajib, Y. Wei, A. Mishra, L. Zhang, K. Nomura, R. K. Kalia, P. Vashishta, A. Nakano, S. Murad, and T. Wei<br><i>Langmuir</i> <b>36</b>, 7658-7668 (2020)<br>
</li>
<li>
<a href="papers/Huang-Al-PVDF-CNF20.pdf">Enhancing combustion performance of nano-Al/PVDF composites with beta-PVDF</a><br>S.
Huang, S. Hong, Y. Su, Y. Jiang, S. Fukushima, T. M. Gill, N. E. D.
Yilmaz, S. C. Tiwari, K. Nomura, R. K. Kalia, A. Nakano, F. Shimojo, P.
Vashishta, M. Chen, and X. Zheng<br><i>Combustion and Flame</i> <b>219</b>, 467-477 (2020)<br>
</li>
<li>
<a href="papers/Yang-Al2O3memristor-ACSAEM20.pdf">Memristive device characteristics engineering by controlling the crystallinity of switching layer material</a><br>H.
Yang, B. Chen, B. Song, D. Meng, S. C. Tiwari, A. Krishnamoorthy, X.
Yan, Z. Liu, Y. Wang, P. Hu, T. Ou, P. S. Branicio, R. K. Kalia, A.
Nakano, P. Vashishta, F. Liu, H. Wang, and W. Wu<br><i>Applied Electronic Materials</i> <b>2</b>, 1529-1537 (2020)<br>
</li>
<li>
<a href="papers/Misawa-SiO2-ANN-JPCL20.pdf">Application
of first-principles-based artificial neural network potentials to
multiscale-shock dynamics simulations on solid materials</a><br>M. Misawa, S. Fukushima, A. Koura, K. Shimamura, F. Shimojo, S. C. Tiwari, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i> <b>11</b>, 4536-4541 (2020)<br>
</li>
<li>
<a href="papers/Bassman-DynamicQComp-PRB20.pdf">Towards dynamic simulations of materials on quantum computers</a><br>L.
Bassman, K. Liu, A. Krishnamoorthy, T. Linker, Y. Geng, D. Shebib, S.
Fukushima, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review B</i> <b>101</b>, 184305: 1-6 (2020)<br>
</li>
<li>
<a href="papers/Krishnamoorthy-ThermalUQ-CPC20.pdf">Evolutionary
multi-objective optimization and Pareto-frontal uncertainty
quantification of interatomic forcefields for thermal conductivity
simulations</a><br>A. Krishnamoorthy, A. Mishra, N. Grabar, N. Baradwaj, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Computer Physics Communications</i> <b>254</b>, 107337: 1-7 (2020)<br>
</li>
<li>
<a href="papers/Sveinsson-FacetSiC-CGD20.pdf">Direct atomic simulations of facet formation and equilibrium shapes of SiC nanoparticles</a><br>H. A. Sveinsson, A. Hafreager, R. K. Kalia, A. Nakano, P. Vashishta, and A. Malthe-Sorenssen<br><i>Crystal Growth & Design</i> <b>20</b>, 2147-2152 (2020)<br>
</li>
<li>
<a href="papers/Zhao-FluidicFolding-AFM20.pdf">Fluidic flow assisted deterministic folding of van der Waals materials</a><br>H. Zhao, B. Wang, F. Liu, X. Yan, H. Wang, M. J. Stevens, P. Vashishta, A. Nakano, J. Kong, R. K. Kalia, and H. Wang<br><i>Advanced Functional Materials</i> <b>30</b>, 1908691: 1-7 (2020)<br>
</li>
<li>
<a href="papers/Jiang-GrapheneFluoride-ACSAMI20.pdf">Synergistically chemical and thermal coupling between graphene oxide and graphene fluoride for enhancing aluminum combustion</a><br>Y.
Jiang, S. Deng, S. Hong, S. C. Tiwari, H. Chen, K. Nomura, R. K. Kalia,
A. Nakano, P. Vashishta, M. R. Zachariah, and X. Zheng<br><i>ACS Applied Materials & Interfaces</i> <b>12</b>, 7451-7458 (2020)<br>
</li>
<li>
<a href="papers/Tiwari-quantum@scale-HPCAsia20.pdf">Quantum dynamics at scale: ultrafast control of emergent functional materials</a><br>S.
C. Tiwari, P. Sakdhnagool, R. K. Kalia, A. Krishnamoorthy, M. Kunaseth,
A. Nakano, K. Nomura, P. Rajak, F. Shimojo, Y. Luo, and P. Vashishta<br><i>Proceedings of International Conference on High Performance Computing in Asia-Pacific Region, HPCAsia2020</i> <b>best paper award</b>, 1-10 (2020)<br>
</li>
<li>
<a href="papers/Linker-FieldInducedLocalizationPE-JPCL20.pdf">Field-induced carrier localization transition in dielectric polymers</a><br>T. M. Linker, S. C. Tiwari, H. Kumazoe, S. Fukushima, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i> <b>11</b>, 352-358 (2020)<br>
</li>
<li>
<a href="papers/Nomura-RXMD-SWX20.pdf">RXMD: a scalable reactive molecular dynamics simulator for optimized time-to-solution</a><br>K. Nomura, R. K. Kalia, A. Nakano, P. Rajak, and P. Vashishta<br><i>SoftwareX</i> <b>11</b>, 100389:1-6 (2020)<br>
</li>
<li>
<a href="papers/Liu-QLBM-CMS20.pdf">Boltzmann machine modeling of layered MoS2 synthesis on a quantum annealer</a><br>J. Liu, A. Mohan, K. Nomura, A. Nakano, P. Vashishta, K. Yao, and R. K. Kalia<br><i>Computational Materials Science</i> <b>173</b>, 109429:1-5 (2020)<br>
</li>
<h2>2019</h2>
<li>
<a href="papers/Fukushima-ThermalANN-PRB19.pdf">Thermodynamic integration by neural network potentials based on first-principles dynamic calculations</a><br>S. Fukushima, E. Ushijima, H. Kumazoe, A. Koura, F. Shimojo, K. Shimamura, M. Misawa, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review B</i> <b>100</b>, 214108:1-8 (2019)<br>
</li>
<li>
<a href="papers/Tiwari-PPTA-JPCB19.pdf">Hydrogen bond preserving shock release mechanism is key to the resilience of aramid fibers</a><br>S. C. Tiwari, K. Shimamura, A. Mishra, F. Shimojo, A. Nakano, R. K. Kalia, P. Vashishta, and P. S. Branicio<br><i>Journal of Physical Chemistry B</i> <b>123</b>, 9719-9723 (2019)<br>
</li>
<li>
<a href="papers/Apte-MoReSe2-NanoLett19.pdf">Two-dimensional lateral epitaxy of 2H (MoSe2)-1T' (ReSe2) phases</a><br>A.
Apte, A. Krishnamoorthy, J. A. Hachtel, S. Susarla, J. Yoon, L. Sassi,
P. Bharadwaj, J. M. Tour, J. C. Idrobo, R. K. Kalia, A. Nakano, P.
Vashishta, C. S. Tiwary, and P. M. Ajayan<br><i>Nano Letters</i> <b>19</b>, 6338-6345 (2019)<br>
</li>
<li>
<a href="papers/Li-AugerMoTe2-NanoLett19.pdf">Phonon-suppressed auger scattering of charge carriers in defective two-dimensional transition metal dichalcogenides</a><br>L.
Li, M.-F. Lin, X. Zhang, A. Britz, A. Krishnamoorthy, R. Ma, R. K.
Kalia, A. Nakano, P. Vashishta, P. Ajayan, M. C. Hoffmann, D. M. Fritz,
U. Bergmann, and O. V. Prezhdo<br><i>Nano Letters</i> <b>19</b>, 6078-6086 (2019)<br>
</li>
<li>
<a href="papers/Shimamura-NNFF-Ag2Se-JCP19.pdf">Guidelines
for creating artificial neural network empirical interatomic potential
from first-principles molecular dynamics data under specific conditions
and its application to alpha-Ag2Se</a><br>K. Shimamura, S. Fukushima, A. Koura, F. Shimojo, M. Misawa, R. K. Kalia, A. Nakano, P. Vashishta, T. Matsubara, and S. Tanaka<br><i>Journal of Chemical Physics</i> <b>151</b>, 124303:1-10 (2019)<br>
</li>
<li>
<a href="papers/Krishnamoorthy-NonadiabaticPhononMoTe2-NanoLett19.pdf">Optical control of non-equilibrium phonon dynamics</a><br>A.
Krishnamoorthy, M.-F. Lin, X. Zhang, C. Weninger, R. Ma, A. Britz, C.
S. Tiwary, V. Kochat, A. Apte, J. Yang, S. Park, R. Li, X. Shen, X.
Wang, R. K. Kalia, A. Nakano, F. Shimojo, D. Fritz, U. Bergmann, P.
Ajayan, and P. Vashishta<br><i>Nano Letters</i> <b>19</b>, 4981-4989 (2019)<br>
</li>
<li>
<a href="papers/Li-ReaxPQ-CiSE19.pdf">Scalable reactive molecular dynamics simulations for computational synthesis</a><br>Y. Li, K. Nomura, J. Insley, V. Morozov, K. Kumaran, N. A. Romero, W. A. Goddard III, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>IEEE Computing in Science and Engineering</i> <b>21(5)</b>, 64-75 (2019)<br>
</li>
<li>
<a href="papers/Shimojo-QXMD-SWX19.pdf">QXMD: an open-source program for nonadiabatic quantum molecular dynamics</a><br>F.
Shimojo, S. Fukushima, H. Kumazoe, M. Misawa, S. Ohmura, P. Rajak, K.
Shimamura, L. Bassman, S. Tiwari, R. K. Kalia, A. Nakano, and P.
Vashishta<br><i>SoftwareX</i> <b>10</b>, 100307: 1-5 (2019)<br>
</li>
<li>
<a href="papers/Rajak-MoWSe2-PRB19.pdf">Structural phase transitions in MoWSe2 monolayer - molecular dynamics simulations and variational autoencoder analysis</a><br>P. Rajak, A. Krishnamoorthy, A. Nakano, P. Vashishta, and R. K. Kalia<br><i>Physical Review B</i> <b>100</b>, 014108: 1-7 (2019)<br>
</li>
<li>
<a href="papers/Kumazoe-PE-NAQMD-JPCL19.pdf">Hot-carrier dynamics and chemistry in dielectric polymers</a><br>H. Kumazoe, S. Fukushima, S. C. Tiwari, C. Kim, H. Tran, R. K. Kalia, A. Nakano, R. Ramprasad, F. Shimojo, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i> <b>10</b>, 3937-3943 (2019)<br>
</li>
<li>
<a href="papers/Tung-WSe2-LCLS-NPhoton19.pdf">Anisotropic structural dynamics of monolayer crystals revealed by femtosecond surface x-ray scattering</a><br>I.
Tung, A. Krishnamoorthy, S. Sadasivam, H. Zhou, Q. Zhang, K. L. Seyler,
G. Clark, E. M. Mannebach, C. Nyby, F. Ernst, D. Zhu, J. M. Glownia, M.
E. Kozina, S. Song, S. Nelson, H. Kumazoe, F. Shimojo, R. K. Kalia, P.
Vashishta, P. Darancet, T. F. Heinz, A. Nakano, X. Xu, A. M. Lindenberg,
and H. Wen<br><i>Nature Photonics</i> <b>13</b>, 425-430 (2019)<br>
</li>
<li>
<a href="papers/Jackson-SnO2-ACSOmega19.pdf">Electrostrictive cavitation in water induced by a SnO2 nanoparticle</a><br>S. Jackson, A. Nakano, P. Vashishta, and R. K. Kalia<br><i>ACS Omega</i> <b>4</b>, 22274-22279 (2019)<br>
</li>
<li>
<a href="papers/Wang-MoS2kirigami-ACSOmega19.pdf">Nanoindentation on monolayer MoS2 kirigami</a><br>B. Wang, A. Nakano, P. Vashishta, and R. K. Kalia<br><i>ACS Omega</i> <b>4</b>, 9952-9956 (2019)<br>
</li>
<li>
<a href="papers/Hong-MoS2ML-JPCL19.pdf">Defect healing in layered materials: a machine learning-assisted characterization of MoS2 crystal-phases</a><br>S. Hong, K. Nomura, A. Krishnamoorthy, P. Rajak, C. Sheng, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i> <b>10</b>, 2739-2744 (2019)<br>
</li>
<li>
<a href="papers/Fukushima-PolyethyleneDefect-AIPAdv19.pdf">Effects of chemical defects on anisotropic dielectric response of polyethylene</a><br>S. Fukushima, S. Tiwari, H. Kumazoe, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta<br><i>AIP Advances</i> <b>9</b>, 045022: 1-5 (2019)<br>
</li>
<li>
<a href="papers/Krishnamoorthy-ThermCondMoS2-AIPAdv19.pdf">Thermal conductivity of MoS2 monolayers from molecular dynamics simulations</a><br>A. Krishnamoorthy, P. Rajak, N. Payam, D. J. Singh, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>AIP Advances</i> <b>9</b>, 035042: 1-6 (2019)<br>
</li>
<li>
<a href="papers/Misawa-BIOX-SRep19.pdf">Rapid and reversible lithiation of doped biogenous iron oxide nanoparticles</a><br>M. Misawa, H. Hashimoto, R. K. Kalia, S. Matsumoto, A. Nakano, F. Shimojo, J. Takada, S. Tiwari, K. Tsuruta, and P. Vashishta<br><i>Scientific Reports</i> <b>9</b>, 1828: 1-8 (2019)<br>
</li>
<li>
<a href="papers/Horton-GEARS-SWX19.pdf">Game-Engine-Assisted Research platform for Scientific computing (GEARS) in virtual reality</a><br>B. K. Horton, R. K. Kalia, E. Moen, A. Nakano, K. Nomura, M. Qian, P. Vashishta, and A. Hafreager<br><i>SoftwareX</i> <b>9</b>, 112-116 (2019)<br>
</li>
<li>
<a href="papers/Apte-Tellurene-2DMater19.pdf">Polytypism in ultrathin tellurium</a><br>A.
Apte, E. Bianco, A. Krishnamoorthy, S. Yazdi, R. N. Glavin, H. Kumazoe,
V. Varshney, A. Roy, F. Shimojo, E. Ringe, R. K. Kalia, A. Nakano, C.
Tiwary, P. Vashishta, V. Kochat, and P. M. Ajayan<br><i>2D Materials</i> <b>6</b>, 015013: 1-10 (2019)<br>
</li>
<h2>2018</h2>
<li>
<a href="papers/He-WaterNanoporousCarbon-PRM18.pdf">Structure and dynamics of water confined in nanoporous carbon</a><br>Y. He, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review Materials</i> <b>2</b>, 115605: 1-6 (2018)<br>
</li>
<li>
<a href="papers/BassmanRajak-ActiveLearning-npjCM18.pdf">Active learning for accelerated design of layered materials</a><br>L. Bassman, P. Rajak, R. K. Kalia, A. Nakano, F. Sha, J. Sun, D. J. Singh, M. Aykol, P. Huck, K. Persson, and P. Vashishta<br><i>npj Computational Materials</i> <b>4</b>, 74: 1-9 (2018)<br>
</li>
<li>
<a href="papers/Apte-MoSeTe-ChemMater18.pdf">Telluride-based atomically thin layers of ternary 2D transition metal dichalcogenide alloys</a><br>A.
Apte, A. Krishnamoorthy, J. A. Hachtel, S. Susarla, J. C. Idrobo, A.
Nakano, R. K. Kalia, P. Vashishta, C. S. Tiwary, and P. M. Ajayan<br><i>Chemistry of Materials</i> <b>30</b>, 7262-7268 (2018)<br>
</li>
<li>
<a href="papers/Jiang-nAlGO-ACSNano18.pdf">Energetic performance of optically activated aluminum/graphene oxide composites</a><br>Y.
Jiang, S. Deng, S. Hong, J. Zhao, S. Huang, C.-C. Wu, J. L. Gottfried,
K. Nomura, Y. Li, S. Tiwari, R. K. Kalia, P. Vashishta, A. Nakano, and
X. Zheng<br><i>ACS Nano</i> <b>12</b>, 11366-11375 (2018)<br>
</li>
<li>
<a href="papers/Zhou-exfoliation-SRep18.pdf">Molecular simulation of MoS2 exfoliation</a><br>G. Zhou, P. Rajak, S. Susarla, P. M. Ajayan, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Scientific Reports</i> <b>8</b>, 16761: 1-9 (2018)<br>
</li>
<li>
<a href="papers/Wang-dewetting-SRep18.pdf">Dewetting of monolayer water and isopropanol between MoS2 nanosheets</a><br>B. Wang, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Scientific Reports</i> <b>8</b>, 16704: 1-6 (2018)<br>
</li>
<li>
<a href="papers/Sheng-MoO3-H2S-JPCL18.pdf">Role of H transfer in the gas-phase sulfidation process of MoO3: a quantum molecular dynamics study</a><br>C. Sheng, S. Hong, A. Krishnamoorthy, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i> <b>9</b>, 6517-6523 (2018)<br>
</li>
<li>
<a href="papers/Rajak-CrackHealing-ACSNano18.pdf">Faceting, grain growth, and crack healing in alumina</a><br>P. Rajak, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>ACS Nano</i> <b>12</b>, 9005-9010 (2018)<br>
</li>
<li>
<a href="papers/Mishra-DPA-APL18.pdf">Free energy of hydration and heat capacity for calcium dipicolinate in Bacillus spore cores</a><br>A. Mishra, A. Krishnamoorthy, P. Rajak, S. Tiwari, C. Sheng, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>113</b>, 113702: 1-5 (2018)<br>
</li>
<li>
<a href="papers/Bassman-MoSe2-NanoLett18.pdf">Electronic origin of optically-induced sub-picosecond lattice dynamics in MoSe2 monolayer</a><br>L. Bassman, A. Krishnamoorthy, H. Kumazoe, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Nano Letters</i> <b>18</b>, 4653-4658 (2018)<br>
</li>
<li>
<a href="papers/Mishra-ParetoUQ-npjCM18.pdf">Multiobjective genetic training and uncertainty quantification of reactive force fields</a><br>A. Mishra, S. Hong, P. Rajak, C. Sheng, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>npj Computational Materials</i> <b>4</b>, 42: 1-7 (2018)<br>
</li>
<li>
<a href="papers/Kumazoe-MoS2contraction-JPCM18.pdf">Photo-induced lattice contraction in layered materials</a><br>H. Kumazoe, A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta<br><i>Journal of Physics: Condensed Matter</i> <b>30</b>, 32LT02: 1-6 (2018)<br>
</li>
<li>
<a href="papers/Rajak-RDXfriction-APL18.pdf">Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals</a><br>P. Rajak, A. Mishra, C. Sheng, S. Tiwari, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>122</b>, 211604: 1-5 (2018)<br>
</li>
<li>
<a href="papers/Hong-MoO3-S2-JPCC18.pdf">Chemical
vapor deposition synthesis of MoS2 layers from the direct sulfidation
of MoO3 surfaces using reactive molecular dynamics simulations</a><br>S.
Hong, C. Sheng, A. Krishnamoorthy, P. Rajak, S. Tiwari, K. Nomura, M.
Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Physical Chemistry C</i> <b>122</b>, 7494-7503 (2018)<br>
</li>
<li>
<a href="papers/Apte-MoWSe2-ACSNAno18.pdf">Structural phase transformation in strained monolayer MoWSe2 alloy</a><br>A.
Apte, V. Kochat, P. Rajak, A. Krishnamoorthy, P. Manimunda, J. A.
Hachtel, J. C. Idrobo, S. A. S. Asif, P. Vashishta, A. Nakano, R. K.
Kalia, C. S. Tiwary, and P. M. Ajayan<br><i>ACS Nano</i> <b>12</b>, 3468-3476 (2018)<br>
</li>
<li>
<a href="papers/Branicio-nSiCshock-APL18.pdf">Plane shock loading on mono- and nano-crystalline silicon carbide</a><br>P. S. Branicio, J. Zhang, J. P. Rino, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Applied Physics Letters</i> <b>112</b>, 111909: 1-5 (2018)<br>
</li>
<li>
<a href="papers/Branicio-nSiCshock-JAP18.pdf">Shock-induced microstructural response of mono- and nanocrystalline SiC ceramics</a><br>P. S. Branicio, J. Zhang, J. P. Rino, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Journal of Applied Physics</i> <b>123</b>, 145902: 1-11 (2018)<br>
</li>
<li>
<a href="papers/Krishnamoorthy-MoTe2-Nanoscale18.pdf">Semiconductor-metal structural phase transformation in MoTe2 monolayers by electronic excitation</a><br>A. Krishnamoorthy, L. Bassman, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta<br><i>Nanoscale</i> <b>10</b>, 2742-2747 (2018)<br>
</li>
<h2>2017</h2>
<li>
<a href="papers/Ghosh-spore-bSi-SRep17.pdf">Analysis of killing of growing cells and dormant and germinated spores of Bacillus species by black silicon nanopillars</a><br>S. Ghosh, S. Niu, M. Yankova, M. Mecklenburg, S. M. King, J. Ravichandran, R. K. Kalia, A. Nakano, P. Vashishta, and P. Setlow<br><i>Scientific Reports</i> <b>7</b>, 17768: 1-13 (2017)<br>
</li>
<li>
<a href="papers/Misawa-MoO3-S2-JPCL17.pdf">Reactivity of sulfur molecules on MoO3 (010) surface</a><br>M. Misawa, S. Tiwari, S. Hong, A. Krishnamoorthy, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Physical Chemistry Letters</i> <b>8</b>, 6206-6210 (2017)<br>
</li>
<li>
<a href="papers/Lin-MoSe2-NComm17.pdf">Ultrafast non-radiative dynamics of atomically thin MoSe2</a><br>M.-F.
Lin, V. Kochat, A. Krishnamoorthy, L. Bassman, C. Weninger, Q. Zheng,
X. Zhang, A. Apte, C. S. Tiwary, X. Shen, R. Li, R. K. Kalia, P. Ajayan,
A. Nakano, P. Vashishta, F. Shimojo, X. Wang, D. M. Fritz, and U.
Bergmann<br><i>Nature Communications</i> <b>8</b>, 1745: 1-8 (2017)<br>
</li>
<li>
<a href="papers/Rajak-DPA-APL17.pdf">Gel phase in hydrated calcium dipicolinate</a><br>P. Rajak, A. Mishra, C. Sheng, S. Tiwari, A. Krishnamoorthy, R. K. Kalia, A. Nakano and P. Vashishta<br><i>Applied Physics Letters</i> <b>111</b>, 213701: 1-5 (2017)<br>
</li>
<li>
<a href="papers/Kochat-ReMoSe2-AdvMater17.pdf">Re-doping in 2D transition metal dichalcogenides as a new route to tailor structural phases and induced magnetism</a><br>V.
Kochat, A. Apte, J. A. Hachtel, H. Kumazoe, A. Krishnamoorthy, S.
Susarla, J. C. Idrobo, F. Shimojo, P. Vashishta, R. Kalia, A. Nakano, C.
S. Tiwary and P. M Ajayan<br><i>Advanced Materials</i> <b>29</b>, 1703754: 1-8 (2017)<br>
</li>
<li>
<a href="papers/Tiwari-TATB-JPCC17.pdf">Multiple reaction pathways in shocked 2,4,6-triamino-1,3,5-trinitrobenzene crystal</a><br>S. C. Tiwari, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Physical Chemistry C</i> <b>121</b>, 16029-16034 (2017)<br>
</li>
<li>
<a href="papers/Hong-MoOS-NanLett17.pdf">Computational synthesis of MoS2 layers by reactive molecular dynamics simulations: initial sulfidation of MoO3 surfaces</a><br>S. Hong, A. Krishnamoorthy, P. Rajak, S. Tiwari, M. Misawa, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Nano Letters</i> <b>17</b>, 4866-4872 (2017)<br>
</li>
<li>
<a href="papers/Byun-DCKMC-CPC17.pdf">A
derivation and scalable implementation of the synchronous parallel
kinetic Monte Carlo method for simulating long-time dynamics</a><br>H. S. Byun, M. Y. El-Naggar, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Computer Physics Communications</i> <b>219</b>, 246-254 (2017)<br>
</li>
<li>
<a href="papers/Misawa-stishovite-SciAdv17.pdf">Picosecond amorphization of SiO2 stishovite under tension</a><br>M. Misawa, E. Ryuo, K. Yoshida, R. K. Kalia, A. Nakano, N. Nishiyama, F. Shimojo, P. Vashishta, and F. Wakai<br><i>Science Advances</i> <b>3</b>, e1602339: 1-7 (2017)<br>
</li>
<h2>2016</h2>
<li>
<a href="papers/Shimamura-perovskite-JCP16.pdf">Rotation
mechanism of methylammonium molecules in organometal halide perovskite
in cubic phase: an ab initio molecular dynamics study</a><br>K. Shimamura, T. Hakamata, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Chemical Physics</i> <b>145</b>, 224503: 1-19 (2016)<br>
</li>
<li>
<a href="papers/Li-TATBcollision-Nanoscale16.pdf">Anisotropic mechanochemistry of energetic van der Waals crystallites: an ab initio nanocollider study</a><br>Y. Li, R. K. Kalia, M. Misawa, A. Nakano, K. Nomura, K. Shimamura, F. Shimojo, and P. Vashishta<br><i>Nanoscale</i> <b>8</b>, 9714-9720 (2016)<br>
</li>
<li>
<a href="papers/Small-OrderInvariantSum-IPDPS16.pdf">Order-invariant real number summation: circumventing accuracy loss for multimillion summands on multiple parallel architectures</a><br>P. E. Small, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Proceedings of International Parallel and Distributed Processing Symposium</i> <b>IPDPS 2016</b>, 152-160 (2016)<br>
</li>
<li>
<a href="papers/Nomura-nSiCoxidation-SREP16.pdf">Nanocarbon synthesis by high-temperature oxidation of nanoparticles</a><br>K. Nomura, R. K. Kalia, Y. Li, A. Nakano, P. Rajak, C. Sheng, K. Shimamura, F. Shimojo, and P. Vashishta<br><i>Scientific Reports</i> <b>6</b>, 24109: 1-7 (2016)<br>
</li>
<li>
<a href="papers/Shimamura-ODMSST-APL16.pdf">Crystalline anisotropy of shock-induced phenomena: omni-directional multiscale shock technique</a><br>K. Shimamura, M. Misawa, S. Ohmura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>108</b>, 071901: 1-5 (2016)<br>
</li>
<li>
<a href="papers/Hakamata-Perovskite-SciRep16.pdf">The nature of free-carrier transport in organometal halide perovskites</a><br>T. Hakamata, K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Scientific Reports</i> <b>5</b>, 19599: 1-6 (2016)<br>
</li>
<h2>2015</h2>
<li>
<a href="papers/Wu-TATB-IJEMCP15.pdf">Vibrational
and thermodynamic properties of 1,3,5-triamino-2,4,6-trinitrobenzene
(TATB): comparison of exchange-correlation functionals in density
functional theory</a><br>Z. Wu, W. Mou, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>International Journal of Energetic Materials and Chemical Propulsion</i> <b>14</b>, 519–547 (2015)<br>
</li>
<li>
<a href="papers/Shimamura-TATB-MSST-APL15.pdf">A crossover in anisotropic nanomechanochemistry of van der Waals crystals</a><br>K. Shimamura, M. Misawa, Y. Li, R. K. Kalia, A. Nakano, F. Shimojo, and P. Vashishta<br><i>Applied Physics Letters</i> <b>107</b>, 231903: 1-5 (2015)<br>
</li>
<li>
<a href="papers/Romero-QMD-IEEEComputer15.pdf">Quantum molecular dynamics in the post-petaflop/s era</a><br>N. A. Romero, A. Nakano, K. Riley, F. Shimojo, R. K. Kalia, P. Vashishta, and P. C. Messina<br><i>IEEE Computer</i> <b>48(11)</b>, 33-41 (2015)<br>
</li>
<li>
<a href="papers/Nomura-XRMD-CPC15.pdf">An extended-Lagrangian scheme for charge equilibration in reactive molecular dynamics simulations</a><br>K. Nomura, P. E. Small, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Computer Physics Communications</i> <b>192</b>, 91-96 (2015)<br>
</li>
<li>
<a href="papers/Li-AlNanorod-APL15.pdf">Oxidation dynamics of aluminum nanorods</a><br>Y. Li, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>106</b>, 083101: 1-5 (2015)<br>
</li>
<li>
<a href="papers/brown-GaAs-JAP15.pdf">Enhanced charge recombination due to surfaces and twin defects in GaAs nanostructures</a><br>E. Brown, C. Sheng, K. Shimamura, F. Shimojo, and A. Nakano<br><i>Journal of Applied Physics</i> <b>117</b>, 054307: 1-8 (2015)<br>
</li>
<h2>2014</h2>
<li>
<a href="papers/Sheng-TwinSurfaceRecombination-APL14.pdf">Twin superlattice-induced large surface recombination velocity in GaAs nanostructures</a><br>C. Sheng, E. Brown, F. Shimojo, and A. Nakano<br><i>Applied Physics Letters</i> <b>105</b>, 231602: 1-5 (2014)<br>
</li>
<li>
<a href="papers/Nomura-MetascalableQMD-SC14.pdf">Metascalable quantum molecular dynamics simulations of hydrogen-on-demand</a><br>K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, K. Shimamura, F. Shimojo, M. Kunaseth, P. C. Messina, and N. A. Romero<br><i>Proceedings of Supercomputing</i> <b>SC14</b>, 661-673 (2014)<br>
</li>
<li>
<a href="papers/Li-RDXdetonation-APL14.pdf">Multistage reaction pathways in detonating high explosives</a><br>Y. Li, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta<br><i>Applied Physics Letters</i> <b>105</b>, 204103: 1-5 (2014)<br>
</li>
<li>
<a href="papers/Shekhar-NanoconfinedWater-APL14.pdf">Universal stretched exponential relaxation in nanoconfined water</a><br>A. Shekhar, R. K. Kalia, A. Nakano, P. Vashishta, C. K. Alm, and A. Malthe-Sorenssen<br><i>Applied Physics Letters</i> <b>105</b>, 161907: 1-4 (2014)<br>
</li>
<li>
<a href="papers/Choubey-siRNA-APL14.pdf">Small interfering ribonucleic acid induces liquid-to-ripple phase transformation in a phospholipid membrane</a><br>A. Choubey, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>105</b>, 113702: 1-4 (2014)<br>
</li>
<li>
<a href="papers/Shimamura-LiAlWater-NanoLett14red.pdf">Hydrogen-on-demand using metallic alloy nanoparticles in water</a><br>K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta<br><i>Nano Letters</i> <b>14</b>, 4090-4096 (2014)<br>
</li>
<li>
<a href="papers/Vashishta-AlWater-SSI14.pdf">Rapid hydrogen production from water using aluminum nanoclusters: a quantum molecular dynamics simulation study</a><br>P. Vashishta, F. Shimojo, S. Ohmura, K. Shimamura, W. Mou, R. K. Kalia, and Aiichiro Nakano<br><i>Solid State Ionics</i> <b>262</b>, 908-910 (2014)<br>
</li>
<li>
<a href="papers/Seymour-NiAlindentation-APL14red.pdf">Nanoindentation of NiAl and Ni3Al crystals on (100), (110), and (111) surfaces: a molecular dynamics study</a><br>R. Seymour, A. Hemeryck, K. Nomura, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letter</i> <b>104</b>, 141904: 1-4 (2014)<br>
</li>
<li>
<a href="papers/Shimojo-DCRDFT-JCP14.pdf">A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations</a><br>F.
Shimojo, S. Hattori, R. K. Kalia, M. Kunaseth, W. Mou, A. Nakano, K.
Nomura, S. Ohmura, P. Rajak, K. Shimamura, and P. Vashishta<br><i>Journal of Chemical Physics</i> <b>140</b>, 18A529: 1-14 (2014)<br>
</li>
<h2>2013</h2>
<li>
<a href="papers/Kunaseth-ntuple-SC132.pdf">A scalable parallel algorithm for dynamic range-limited n-tuple computation in many-body molecular dynamics simulation</a><br>M. Kunaseth, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta<br><i>Proceedings of Supercomputing</i> <b>SC13</b>, ACM, New York, NY (2013)<br>
</li>
<li>
<a href="papers/Shekhar-BubbleSilica-PRL130.pdf">Nanobubble collapse on a silica surface in water: Billion-atom reactive molecular dynamics simulations</a><br>A. Shekhar, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review Letters</i> <b>111</b>, 184503: 1-5 (2013)<br>
</li>
<li>
<a href="papers/Yuan-TwinNanowire-NanoLett13.pdf">Self-replicating twins in nanowires</a><br>Z. Yuan and A. Nakano<br><i>Nano Letters</i> <b>13</b>, 4925-4930 (2013)<br>
</li>
<li>
<a href="papers/Peng-GodsonMD-JPDC13.pdf">Scalability study of molecular dynamics simulation on Godson-T many-core architecture</a><br>L. Peng, G. Tan, R. K. Kalia, A. Nakano, P. Vashishta, D Fan, H. Zhang, and F. Song<br><i>Journal of Parallel and Distributed Computing</i> <b>73</b>, 1469-1482 (2013)<br>
</li>
<li>
<a href="papers/Branicio-AlN-shock-IJP13.pdf">Shock loading on AlN ceramics: a large scale molecular dynamics study</a><br>P. S. Branicio, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>International Journal of Plasticity</i> <b>51</b>, 122-131 (2013)<br>
</li>
<li>
<a href="papers/Li-AlNP-JAP13.pdf">Size effect on the oxidation of aluminum nanoparticle: multimillion-atom reactive molecular dynamics simulations</a><br>Y. Li, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Applied Physics</i> <b>114</b>, 134312: 1-10 (2013)<br>
</li>
<li>
<a href="papers/Kunaseth-HybridMD-JSC13.pdf">Analysis of scalable data-privatization threading algorithms for hybrid MPI/OpenMP parallelization of molecular dynamics</a><br>M. Kunaseth, D. F. Richards, J. N. Glosli, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Supercomputing</i> <b>66</b>, 406-430 (2013)<br>
</li>
<li>
<a href="papers/Yuan-GaAsSi-JAP13red.pdf">Critical
size for the generation of misfit dislocations and their effects on
electronic properties in GaAs nanosheets on Si substrate</a><br>Z. Yuan, K. Shimamura, F. Shimojo, and A. Nakano<br><i>Journal of Applied Physics</i> <b>114</b>, 074316: 1-7 (2013)<br>
</li>
<li>
<a href="papers/Shimamura-Al2O3-SiC-PRL13.pdf">Bonding and structure of ceramic-ceramic interfaces</a><br>K. Shimamura, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review Letters</i> <b>111</b>, 066103: 1-5 (2013)<br>
</li>
<li>
<a href="papers/Shimamura-GaAsNWtwin-APL13.pdf">Effects of twins on the electronic properties of GaAs</a><br>K. Shimamura, Z. Yuan, F. Shimojo, and A. Nakano<br><i>Applied Physics Letters</i> <b>103</b>, 022105: 1-4 (2013)<br>
</li>
<li>
<a href="papers/Choubey-CholesterolTranslocation-BpJ13.pdf">Cholesterol translocation in a phospholipid membrane</a><br>A. Choubey, R. K. Kalia, N. Malmstadt, A. Nakano, and P. Vashishta<br><i>Biophysical Journal</i> <b>104</b>, 2429-2436 (2013)<br>
</li>
<li>
<a href="papers/PDSEC13-mkunaseth-HTM.pdf">Performance
characteristics of hardware transactional memory for molecular dynamics
application on BlueGene/Q: Toward efficient multithreading strategies
for large-scale scientific applications (Best Paper Award of
IEEE-PDSEC13)</a><br>M. Kunaseth, D. F. Richards, J. N. Glosli, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Proceedings of International Workshop on Parallel and Distributed Scientific and Engineering Computing</i> (2013)<br>
</li>
<li>
<a href="papers/Shekhar-AlNP-APL13red.pdf">Collective oxidation behavior of aluminum nanoparticle aggregate</a><br>A. Shekhar, W. Wang, R. Clark, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>102</b>, 221904: 1-4 (2013)<br>
</li>
<li>
<a href="papers/Mou-SingletFission-APL13.pdf">Nanoscopic mechanisms of singlet fission in amorphous molecular solid</a><br>W. Mou, S. Hattori, P. Rajak, F. Shimojo, and A. Nakano<br><i>Applied Physics Letters</i> <b>102</b>, 173301: 1-5 (2013)<br>
</li>
<li>
<a href="papers/hattori-RubC60-APL13.pdf">Interfacial design for reducing charge recombination in photovoltaics</a><br>S. Hattori, W. Mou, P. Rajak, F. Shimojo, and A. Nakano<br><i>Applied Physics Letters</i> <b>102</b>, 093302: 1-5 (2013)<br>
</li>
<li>
<a href="papers/Shimojo-NAQMD-CPC12.pdf">Large nonadiabatic quantum molecular dynamics simulations on parallel computers</a><br>F. Shimojo, S. Ohmura, W. Mou, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Computer Physics Communications</i> <b>184</b>, 1-8 (2013)<br>
</li>
<h2>2012</h2>
<li>
<a href="papers/hdursun-HierachicalStencilMulticore-JSC2012.pdf">Hierarchical parallelization and optimization of high-order stencil computations on multicore clusters</a><br>H. Dursun, M. Kunaseth, K. Nomura, J. Chame, R. F. Lucas, C. Chen, M. Hall, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Supercomputing</i> <b>62</b>, 946-966 (2012)<br>
</li>
<li>
<a href="papers/mkunaseth-EuroPar2012-DataReordering.pdf">Memory-access optimization of parallel molecular dynamics simulation via dynamic data reordering</a><br>M. Kunaseth, K. Nomura, H. Dursun, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Proceedings of the International Euro-Par Conference on Parallel Processing</i> <b>7484</b>, 781-792 (2012)<br>
</li>
<li>
<a href="papers/Nomura-SilicaWaterBubble-APL12red.pdf">Mechanochemistry of shock-induced nanobubble collapse near silica in water</a><br>K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>101</b>, 073108: 1-4 (2012)<br>
</li>
<li>
<a href="papers/Shinnosuke-PorousAlumina-APL12.pdf">Ion dynamics at porous alumina surfaces</a><br>S. Hattori, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta<br><i>Applied Physics Letters</i> <b>101</b>, 063106: 1-4 (2012)<br>
</li>
<li>
<a href="papers/Mou-QT-ZnO-APL12.pdf">Molecular control of photoexcited charge transfer and recombination at a quaterthiophene/zinc oxide interface</a><br>W. Mou, S. Ohmura, F. Shimojo, and A. Nakano<br><i>Applied Physics Letters</i> <b>100</b>, 203306: 1-5 (2012)<br>
</li>
<li>
<a href="papers/Mou-RubreneC60-JCP12.pdf">Enhanced charge transfer by phenyl groups at a rubrene/C60 interface</a><br>W. Mou, S. Ohmura, S. Hattori, K. Nomura, F. Shimojo, and A. Nakano<br><i>Journal of Chemical Physics</i> <b>136</b>, 184705: 1-6 (2012)<br>
</li>
<li>
<a href="papers/Yuan-GaAsNW-APL12.pdf">A core/shell mechanism for stacking-fault generation in GaAs nanowires</a><br>Z. Yuan, K. Nomura, and A. Nakano<br><i>Applied Physics Letters</i> <b>100</b>, 163103: 1-3 (2012)<br>
</li>
<li>
<a href="papers/Yuan-CoreShellZnONW-APL12.pdf">Core/shell structural transformation and brittle-to-ductile transition in nanowires</a><br>Z. Yuan, K. Nomura, and A. Nakano<br><i>Applied Physics Letters</i> <b>100</b>, 153116: 1-5 (2012)<br>
</li>
<h2>2011</h2>
<li>
<a href="papers/Mou-AlH2O-AIPA11.pdf">Effects of solvation shells and cluster size on the reaction of aluminum clusters with water</a><br>W. Mou, S. Ohmura, A. Hemeryck, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>AIP Advances</i> <b>1</b>, 042149: 1-13 (2011)<br>
</li>
<li>
<a href="papers/Yuan-NiS-JAP11.pdf">Sulfur-impurity induced amorphization of nickel</a><br>Z. Yuan, H.-P. Chen, W. Wang, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Applied Physics</i> <b>110</b>, 063501: 1-6 (2011)<br>
</li>
<li>
<a href="papers/NOMURA_ApplPhysLett_99_111906.pdf">Defect migration and recombination in nanoindentation of silica glass</a><br>K. Nomura, Y. Chen, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>99</b>, 111906: 1-3 (2011)<br>
</li>
<li>
<a href="papers/Peng-ParMD-JSC11.pdf">Exploiting hierarchical parallelisms for molecular dynamics simulation on multicore clusters</a><br>L. Peng, M. Kunaseth, H. Dursun, K. Nomura, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Supercomputing</i> <b>57</b>, 20-33 (2011)<br>
</li>
<li>
<a href="papers/kunaseth-ScalableHybridMD-PDPTA20110.pdf">Scalable data-privatization threading for hybrid MPI/OpenMP parallelization of molecular dynamics</a><br>M. Kunaseth, D. F. Richards, J. N. Glosli, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Proceeding of International Conference on Parallel and Distributed Processing Techniques and Applications</i> (2011)<br>
</li>
<li>
<a href="papers/Ohmura-nAlWater-JCP11.pdf">Reaction of aluminum clusters with water</a><br>S. Ohmura, F. Shimojo, R. K. Kalia, M. Kunaseth, A. Nakano, and P. Vashishta<br><i>Journal of Chemical Physics</i> <b>134</b>, 244702: 1-8 (2011)<br>
</li>
<li>
<a href="papers/Wu-HMX-JCP11.pdf">Vibrational and thermodynamic properties of β-HMX: a first-principles investigation</a><br>Z. Wu, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Chemical Physics</i> <b>134</b>, 204509: 1-10 (2011)<br>
</li>
<li>
<a href="papers/Wu-I2Ox-JCP11.pdf">First-principles
calculations of the structural and dynamic properties, and the
equation of state of crystalline iodine oxides I2O4, I2O5, and I2O6</a><br>Z. Wu, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Chemical Physics</i> <b>134</b>, 204501: 1-14 (2011)<br>
</li>
<li>
<a href="papers/Ohmura-dendrimer-APL11.pdf">Atomistic mechanisms of rapid energy transport in light-harvesting molecules</a><br>S. Ohmura, S. Koga, I. Akai, F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>98</b>, 113302: 1-3 (2011)<br>
</li>
<li>
<a href="papers/Vashishta-AlNpotential-JAP11.pdf">Interaction
potential for aluminum nitride: a molecular dynamics study of
mechanical and thermal properties of crystalline and amorphous aluminum
nitride</a><br>P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino<br><i>Journal of Applied Physics</i> <b>109</b>, 033514: 1-8 (2011)<br>
</li>
<li>
<a href="papers/Choubey-LipidPoration-APL10.pdf">Poration of lipid bilayers by shock-induced nanobubble collapse</a><br>A. Choubey, M. Vedadi, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>98</b>, 023701: 1-3 (2011)<br>
</li>
<h2>2010</h2>
<li>
<a href="papers/Yuen-DNAlearning-IJCS10.pdf">DNA sequencing via quantum mechanics and machine learning</a><br>H. Yuen, F. Shimojo, K. J. Zhang, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>International Journal of Computational Science</i> <b>4</b>, 352-370 (2010)<br>
</li>
<li>
<a href="papers/Branicio-ImpactSiC-APL10.pdf">Nanoductility induced brittle fracture in shocked high performance ceramics</a><br>P. S. Branicio, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>97</b>, 111903: 1-3 (2010)<br>
</li>
<li>
<a href="papers/kunaseth-perfmodel-CSC10%200.pdf">Performance modeling, analysis, and optimization of cell-list based molecular dynamics</a><br>M. Kunaseth, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Proceeding of International Conference on Scientific Computing</i> (2010)<br>
</li>
<li>
<a href="papers/Vedadi-water-bubble-PRL10.pdf">Structure and dynamics of shock-induced nanobubble collapse in water</a><br>M. Vedadi, A. Choubey, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, and A. C. T. van Duin<br><i>Physical Review Letters</i> <b>105</b>, 014503: 1-4 (2010)<br>
</li>
<li>
<a href="papers/Weiqiang-nAl-amorphous-APL10.pdf">Effects of oxide-shell structures on the dynamics of oxidation of Al nanoparticle</a><br>W. Wang, R. Clark, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Applied Physics Letters</i> <b>96</b>, 181906: 1-3 (2010)<br>
</li>
<li>
<a href="papers/Chen-NiS-PRL10.pdf">Embrittlement of metal by solute segregation-induced amorphization</a><br>H. Chen,R. K. Kalia, E. Kaxiras, G. Lu, A. Nakano, K. Nomura, A. C. T. van Duin, P. Vashishta, and Z. Yuan<br><i>Physical Review Letters</i> <b>104</b>, 155502: 1-4 (2010)<br>
</li>
<li>
<a href="papers/Shimojo-nAlWater-PRL10.pdf">Molecular dynamics simulations of rapid hydrogen production from water using aluminum clusters as catalyzers</a><br>F. Shimojo, S. Ohmura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review Letters</i> <b>104</b>, 126102: 1-4 (2010)<br>
</li>
<li>
<a href="papers/Shimojo-RDXvdW-JCP10.pdf">Density functional study of 1,3,5-trinitro-1,3,5-triazine molecular crystal with van der Waals interactions</a><br>F. Shimojo, Z. Wu, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Journal of Chemical Physics</i> <b>132</b>, 094106: 1-8 (2010)<br>
</li>
<h2>2009</h2>
<li>
<a href="papers/LPeng-PDPTA09.pdf">A scalable hierarchical parallelization framework for molecular dynamics simulation on multicore clusters</a><br>L. Peng, M. Kunaseth, H. Dursun, K. Nomura, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Proceeding of International Conference on Parallel and Distributed Processing Techniques and Applications</i> (2009)<br>
</li>
<li>
<a href="papers/Weiqiang-nAlO-APL09.pdf">Fast reaction mechanism of a core (Al)-shell (Al2O3) nanoparticle in oxygen</a><br>W. Wang, R. Clark, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Applied Physics Letters</i> <b>95</b>, 261901: 1-3 (2009)<br>
</li>
<li>
<a href="papers/Nomura-SpatioTempSimulationPetaflops-09.pdf">Large spatiotemporal-scale material simulations on petaflops computers</a><br>K. Nomura, W. Wang, R. K. Kalia, A. Nakano, P. Vashishta, and F. Shimojo<br><i>Multiscale Simulation Methods in Molecular Sciences</i> <b>42</b>, 321-336 (2009)<br>
</li>
<li>
<a href="papers/Nomura-FractureSilicaGlass-JPD09.pdf">Interaction
and coalescence of nanovoids and dynamic fracture in silica glass:
multimillion-to-billion atom molecular dynamics simulations</a><br>K. Nomura, Y. Chen, W. Wang, R. K. Kalia, A. Nakano, P. Vashishta and L. H. Yang<br><i>Journal of Physics D: Applied Physics</i> <b>42</b>, 214011: 1-12 (2009)<br>
</li>
<li>
<a href="papers/Dursun-CellProfile-PPL09.pdf">An MPI performance monitoring interface for cell based compute nodes</a><br>H. Dursun, K. J. Barker, D. J. Kerbyson, S. Pakin, R. Seymour, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Parallel Processing Letters</i> <b>19</b>, 535-552 (2009)<br>
</li>
<li>
<a href="papers/hdursun-EUROPAR09.pdf">A multilevel parallelization framework for high-order stencil computations</a><br>H. Dursun, K. Nomura, L. Peng, R. Seymour, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Proceedings of the 15th International Euro-Par Conference on Parallel Processing</i>, pp.642-653 (2009)<br>
</li>
<li>
<a href="papers/HDursun-PDPTA091.pdf">In-Core Optimization of High-order Stencil Computations</a><br>H. Dursun, K. Nomura, W. Wang, M. Kunaseth, L. Peng,
R. Seymour, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Proceedings of the International Conference on Parallel and Distributed Processing Techniques and Applications (PDPTA)</i> (2009)<br>
</li>
<li>
<a href="papers/hdursun_LSPP_ID2030.pdf">Application profiling on Cell-based clusters</a><br>H. Dursun, K. J. Barker, D. J. Kerbyson, and S. Pakin<br><i>Proceedings of IEEE International Parallel & Distributed Processing Symposium</i>, pp.1-8 (2009)<br>
</li>
<li>
<a href="papers/Shimojo-Thermite-ONDFT-APL09.pdf">Enhanced
reactivity of nanoenergetic materials: a first-principles molecular
dynamics study based on divide-and-conquer density functional theory</a><br>F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Applied Physics Letters</i> <b>95</b>, 043114: 1-3 (2009)<br>
</li>
<li>
<a href="papers/YChen-VoidShearingSilicaGlass-PRL09.pdf">Void deformation and breakup in shearing silica glass</a><br>Y. Chen, K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review Letters</i> <b>103</b>, 035501 (2009)<br>
</li>
<li>
<a href="papers/IPDPS-final0.pdf">High-Order Stencil Computations on Multicore Clusters</a><br>L. Peng, R. Seymour, K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, A. Loddoch, M. Netzband, W. R. Volz, C. C. Wong<br><i>Proceedings of IEEE International Parallel & Distributed Processing Symposium</i> (2009)<br>
</li>
<li>
<a href="papers/KNOMURA-Metascalable-IPDPS09.pdf">A Metascalable Computing Framework for Large Spatiotemporal-Scale Atomistic Simulations</a><br>K. Nomura, R. Seymour, W. Wang, H. Dursun, R. K. Kalia, A. Nakano, P. Vashishta<br><i>Proceedings of IEEE International Parallel & Distributed Processing Symposium</i> (2009)<br>
</li>
<li>
<a href="papers/Priya-Al2O3-Erratum-JAP09.pdf">Erratum: “Molecular dynamics simulation studies of amorphous and liquid alumina” [J. Appl. Phys. 103, 083504 (2008)]</a><br>P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino<br><i>Journal of Applied Physics</i> <b>105</b>, 059901: 1-1 (2009)<br>
</li>
<li>
<a href="papers/Kenji-IndentResponse-APL09.pdf">Response
to "Comment of 'Nanoindentation hardness anisotropy of alumina crystal:
a molecular-dynamics study'" [Appl. Phys. Lett. 94, 146101 (2009)]</a><br>K. Nishimura, H. Chen, R. K. Kalia, A. Nakano, K. Nomura, P. Vashishta, and F. Shimojo<br><i>Applied Physics Letters</i> <b>94</b>, 146102: 1-2 (2009)<br>
</li>
<li>
<a href="papers/Teranishi-PNT-JPCB09.pdf">Molecular dynamical approach to conformational transition in peptide nanoring and nanotube</a><br>M. Teranishi, H. Okamoto, K. Takeda, K. Nomura, A. Nakano, R. K. Kalia, P. Vashishta, and F. Shimojo<br><i>Journal of Physical Chemistry B</i> <b>113</b>, 1473-1484 (2009)<br>
</li>
<h2>2008</h2>
<li>
<a href="papers/YChen-RDXnanoindentation-APL08.pdf">Molecular dynamics nanoindentation simulation of an energetic material</a><br>Y. Chen, K. Nomura,R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>93</b>, 171908: 1-2 (2008)<br>
</li>
<li>
<a href="papers/Nomura-pLBM-IJCS08.pdf">Parallel lattice Boltzmann flow simulation on a low-cost PlayStation3 cluster</a><br>K. Nomura, S. W. de Leeuw, R. K. Kalia, A. Nakano, L. Peng, R. Seymour, L. H. Yang, and P. Vashishta<br><i>International Journal of Computational Science</i> <b>2</b>, 437-449 (2008)<br>
</li>
<li>
<a href="papers/Peng-pLBMmulticore-Europar08.pdf">Parallel lattice Boltzmann flow simulation on emerging multi-core platforms</a><br>L. Peng, K. Nomura, T. Oyakawa, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Lecture Notes in Computer Science</i> <b>5168</b>, 763-777 (2008)<br>
</li>
<li>
<a href="papers/Fuyuki-thermite-PRE08.pdf">Electronic processes in fast thermite reaction: a first-principles molecular dynamics study.</a><br>F. Shimojo, A. Nakano, R. K. Kalia, and P. Vashishta<br><i>Physical Review E</i> <b>77</b>, 066103: 1-7 (2008)<br>
</li>
<li>
<a href="papers/Fuyuki-DCDFT-JPCM08.pdf">Metascalable molecular dynamics simulation of nano-mechano-chemistry</a><br>F. Shimojo, R. K. Kalia, A. Nakano, K. Nomura, and P. Vashishta<br><i>Journal of Physics: Condensed Matter</i> <b>20</b>, 294204: 1-9 (2008)<br>
</li>
<li>
<a href="papers/Nishimura-IndentAl2O3-APL08.pdf">Nanoindentation hardness anisotropy of alumina crystal: a molecular-dynamics study</a><br>K. Nishimura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>92</b>, 161904: 1-3 (2008)<br>
</li>
<li>
<a href="papers/Cheng-AluminaImpact-JAP08.pdf">Deformations and failure of α-alumina under hypervelocity impact loading</a><br>C. Zhang, P. S. Branicio ,R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Journal of Applied Physics</i> <b>103</b>, 083508: 1-15 (2008)<br>
</li>
<li>
<a href="papers/Paulo-ImpactAlN-JMPS08.pdf">Atomistic
damage mechanisms during hypervelocity projectile impact on AlN: a
large-scale parallel molecular dynamics simulation study</a><br>P. S. Branicio, R. K. Kalia, A. Nakano, P. Vashishtaa, F. Shimojo, and J. P. Rino<br><i>Journal of the Mechanics and Physics of Solids</i> <b>56</b>, 1955-1988 (2008)<br>
</li>
<li>
<a href="papers/Priya-Al2O3pot-JAP08.pdf">Interaction potentials for alumina and molecular dynamics simulations of amorphous and liquid alumina</a><br>P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino<br><i>Journal of Applied Physics</i> <b>103</b>, 083504: 1-13 (2008)<br>
</li>
<li>
<a href="papers/Nakano-Ultrascale-IJHPCA08.pdf">De novo ultrascale atomistic simulations on high-end parallel supercomputers</a><br>A.
Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A.
C. T. van Duin, W. A. Goddard, III, R. Biswas, D. Srivastava, and L. H.
Yang<br><i>International Journal of High Performance Computing Applications</i> <b>22</b>, 113-128 (2008)<br>
</li>
<li>
<a href="papers/Shimojo-DCDFT-PRB08.pdf">Divide-and-conquer density functional theory on hierarchical real-space grids: parallel implementation and applications</a><br>F. Shimojo, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review B</i> <b>77</b>, 085103:1-12 (2008)<br>
</li>
<li>
<a href="papers/Nakano-STEP-CPC08.pdf">A space-time-ensemble parallel nudged elastic band algorithm for molecular kinetics simulation</a><br>A. Nakano<br><i>Computer Physics Communications</i> <b>178</b>, 280-289 (2008)<br>
</li>
<li>
<a href="papers/Nomura-PReaxFF-CPC08.pdf">A scalable parallel algorithm for large-scale reactive force-field molecular dynamics simulations</a><br>K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Computer Physics Communications</i> <b>178</b>, 73-87 (2008)<br>
</li>
<h2>2007</h2>
<li>
<a href="papers/Chen-SiCNanoindent-JAP07.pdf">Multimillion-atom nanoindentation simulation of crystalline silicon carbide: Orientation dependence and anisotropic pileup</a><br>H.P.Chen, R.K.Kalia, A.Nakano, P.Vashishta and I.Szlufarska<br><i>Journal of Applied Physics</i> <b>102</b>, (2007)<br>
</li>
<li>
<a href="papers/Umezawa-AlRDX-JCP070.pdf">1,3,5-trinitro-1,3,5-triazine decomposition and chemisorption on Al(111) surface: first-principles molecular dynamics study</a><br>N. Umezawa, R. K. Kalia, A. Nakano, P. Vashishta, and F. Shimojo<br><i>Journal of Chemical Physics</i> <b>126</b>, 234702: 1-7 (2007)<br>
</li>
<li>
<a href="papers/Vashishta-SiCpot-JAP070.pdf">Interaction
potential for silicon carbide: a molecular dynamics study of elastic
constants and vibrational density of states for crystalline and
amorphous silicon carbide</a><br>P. Vashishta, R. K. Kalia, A. Nakano, and J. P. Rino<br><i>Journal of Applied Physics</i> <b>101</b>, 103515: 1-12 (2007)<br>
</li>
<li>
<a href="papers/Nakano-DCCD-CMS070.pdf">A divide-and-conquer/cellular-decomposition framework for million-to-billion atom simulations of chemical reactions</a><br>A.
Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A.
C. T. van Duin, W. A. Goddard, III, R. Biswas, and D. Srivastava<br><i>Computational Materials Science</i> <b>38</b>, 642-652 (2007)<br>
</li>
<li>
<a href="papers/Nomura-PHMAF-JSC070.pdf">Parallel history matching and associated forecast at the Center for Interactive Smart Oilfield Technologies</a><br>K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, and J. L. Landa<br><i>Journal of Supercomputing</i> <b>41</b>, 109-117 (2007)<br>
</li>
<li>
<a href="papers/Nakano-Pathfinder-CPC070.pdf">Pathfinder: a parallel search algorithm for concerted atomistic events</a><br>A. Nakano<br><i>Computer Physics Communications</i> <b>176</b>, 292-299 (2007)<br>
</li>
<li>
<a href="papers/Priya-EM-JPP070.pdf">Multimillion atom reactive simulations of nanostructured energetic materials</a><br>P. Vashishta, R. K. Kalia, A. Nakano, B. E. Homan and K. L. McNesby<br><i>Journal of Propulsion and Power</i> <b>23</b>, 688-692 (2007)<br>
</li>
<li>
<a href="papers/Zhang-ImpactAl2O3-APL070.pdf">Hypervelocity impact induced deformation modes in alpha-alumina</a><br>C. Zhang, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>91</b>, 071906 (2007)<br>
</li>
<li>
<a href="papers/Nomura-VoidRDX-APL07.pdf">Reactive nanojets: nanostructure-enhanced chemical reactions in a defected energetic crystal</a><br>K. Nomura, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Applied Physics Letters</i> <b>91</b>, 183109: 1-3 (2007)<br>
</li>
<li>
<a href="papers/PhysRevLett_99_155506.pdf">Interaction of voids and nanoductility in silica glass</a><br>Y. Chen, Z. Lu, K. Nomura, W. Wang, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>Physical Review Letters</i> <b>99</b>, 155506: 1-4 (2007)<br>
</li>
<li>
<a href="papers/Nomura-RDXshock-PRL07.pdf">Dynamic transition in the structure of an energetic crystal during chemical reactions at shock front prior to detonation</a><br>K. Nomura, R. K. Kalia, A. Nakano, P. Vashishta, A. C. T. van Duin, and W. A. Goddard III<br><i>Physical Review Letters</i> <b>99</b>, 148303: 1-4 (2007)<br>
</li>
<li>
<a href="papers/Zhang-ParaViz-IJCS07.pdf">ParaViz: a spatially decomposed parallel visualization algorithm using hierarchical visibility ordering</a><br>C. Zhang, S. Callaghan, T. Jordan, R. K. Kalia, A. Nakano, and P. Vashishta<br><i>International Journal of Computational Science</i> <b>1</b>, 407-421 (2007)<br>
</li>
<!--
<ol>
<h2>2007</h2>
<li><a
href="../papers/Nakano-DCCD-CMS07.pdf"> A
divide-and-conquer/cellular-decomposition framework
for million-to-billion atom simulations of chemical
reactions<img src="../img/pdf.gif" /></a><br/>A. Nakano, R. K. Kalia, K. Nomura, A. Sharma, P. Vashishta, F. Shimojo, A. C. T. van Duin, W. A. Goddard, III, R. Biswas, and D. rivastava<br/><i>Computational Materials Science</i> <b>38</b>, 642-652 (2007)</li>
<li><a href="../papers/Nakano-Pathfinder-CPC07.pdf">Pathfinder: a parallel search algorithm for concerted atomistic events<img
src="../img/pdf.gif" /></a><br/>A. Nakano<br/><i>Computer Physics Communications</i> <b>176</b>, 292-299 (2007)</li>
-->
<h2>2006</h2>
<li>
<a href="papers/Branicio-ImpactAlN-PRL06.pdf">Shock-induced structural transition, plasticity, and brittle cracks in aluminum nitride ceramic: a
molecular dynamics study</a><br>
P. S. Branicio, R. K. Kalia, A. Nakano, and P. Vashishta<br>
<i>Physical Review Letters</i> <b>96</b>, 065502: 1-4 (2006)</li>
<li>
<a href="papers/Vashishta-Klein-JPCB06.pdf">Multimillion atom simulations of dynamics of oxidation of an aluminum nanoparticle and
nanoindentation on ceramics</a><br>
P. Vashishta, R. K. Kalia, and A. Nakano<br>
<i>Journal of Physical Chemistry B</i> <b>110</b>, 3727-3733 (2006)</li>