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<!--[if IE 8 ]><html class="ie8" lang="en-US"> <![endif]--><!--[if IE 9 ]><html class="ie9" lang="en-US"> <![endif]--><!--[if (gt IE 9)|!(IE)]><!--><html lang="en-US"> <!--<![endif]-->
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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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<h2>2025</h2>
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<a href="papers/Razakh-MLMD-SC25.pdf">Multiscale light-matter dynamics in quantum materials: from electrons to topological superlattices (ACM Gordon Bell Prize finalist)</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)</li>
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<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>
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<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>
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<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>
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<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>
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<h2>2024</h2>
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<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>
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<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>
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<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>
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<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>
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<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>
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<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>
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<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>
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<h2>2023</h2>
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<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>
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<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>
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<h2>2025</h2>
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<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>
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<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>
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<li>
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<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>
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<li>
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<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>
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<li>
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<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>
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<h2>2024</h2>
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<li>
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<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>
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<li>
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<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>
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<li>
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<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>
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<li>
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<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>
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<li>
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<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>
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<li>
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<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>
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<li>
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<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>
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<h2>2023</h2>
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<li>
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<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>
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<li>
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<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>
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<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>
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