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Rajak Pankaj

Collaboratory for Advanced Computing and Simulations, Department of Physics and Astronomy, Department of Computer Science, and Department of Chemical Engineering and Materials Science, University of Southern California, Los Angeles, California 90089-0242, USA.

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Neural Network Molecular Dynamics at Scale

Pankaj Rajak,Kuang Liu,Aravind Krishnamoorthy,Rajiv K. Kalia,Aiichiro Nakano,Ken-ichi Nomura, Subodh C. Tiwari,Priya Vashishta

IPDPS Workshops, pp.991-994, (2020)

EIBibtex

RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution

Ken-ichi Nomura,Rajiv K. Kalia,Aiichiro Nakano,Pankaj Rajak,Priya Vashishta

SoftwareX, (2020): 100389

Bibtex

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

Subodh C Tiwari,Aravind Krishnamoorthy,Pankaj Rajak, Putt Sakdhnagool,Manaschai Kunaseth,Fuyuki Shimojo, Shogo Fukushima,Aiichiro Nakano, Ye Luo,Rajiv K. Kalia,Ken-ichi Nomura,Priya Vashishta

Proceedings of the International Conference on High Performance Computing in Asia-Pacific Region, pp.1-10, (2020)

EIBibtex

Quantum-simulation-informed machine learning of dynamic properties of two-dimensional and layered materials

Lindsay Bassman,Aravind Krishnamoorthy,Pankaj Rajak,Fuyuki Shimojo,Rajiv Kalia,Aiichiro Nakano,Priya Vashishta

Bulletin of the American Physical Society, (2019)

Bibtex

Neural Network Analysis of Dynamic Fracture in a Layered Material

Pankaj Rajak,Rajiv K. Kalia,Aiichiro Nakano,Priya Vashishta

MRS Advances, pp.1-9, (2019)

Bibtex

Deep Generative Model of Interfacial Structures in Phase Transformation of an MoWSe 2 Monolayer

Pankaj Rajak,Aravind Krishnamoorthy,Aiichiro Nakano,Rajiv Kalia,Priya Vashishta

Bulletin of the American Physical Society, (2019)

Bibtex

Machine learning of reaction pathways in chemical vapor deposition of MoS 2 monolayers

Aravind Krishnamoorthy,Pankaj Rajak,Aiichiro Nakano,Rajiv Kalia,Priya Vashishta

Bulletin of the American Physical Society, (2019)

Bibtex

Thermal conductivity of MoS2 monolayers from molecular dynamics simulations

Aravind Krishnamoorthy,Pankaj Rajak, Payam Norouzzadeh,David J. Singh,Rajiv K. Kalia,Aiichiro Nakano,Priya Vashishta

AIP ADVANCES, no. 3 (2019): 035042

Bibtex

QXMD: An open-source program for nonadiabatic quantum molecular dynamics

Fuyuki Shimojo, Shogo Fukushima, Hiroyuki Kumazoe, Masaaki Misawa,Satoshi Ohmura,Pankaj Rajak,Kohei Shimamura, Lindsay Bassman, Subodh Tiwari,Rajiv K. Kalia,Aiichiro Nakano,Priya Vashishta

SoftwareX, (2019): 100307

Bibtex

Structural phase transitions in a MoWSe 2 monolayer: Molecular dynamics simulations and variational autoencoder analysis

Pankaj Rajak,Aravind Krishnamoorthy,Aiichiro Nakano,Priya Vashishta,Rajiv Kalia

Physical Review B, no. 1 (2019): 014108

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Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS Crystal-Phases

Sungwook Hong,Ken-Ichi Nomura,Aravind Krishnamoorthy,Pankaj Rajak, Chunyang Sheng,Rajiv K Kalia,Aiichiro Nakano,Priya Vashishta

The journal of physical chemistry letters, (2019)

WOSBibtex

Molecular Simulation of MoS 2 Exfoliation

Guoqing Zhou,Pankaj Rajak, Sandhya Susarla,Pulickel M Ajayan,Rajiv K Kalia,Aiichiro Nakano,Priya Vashishta

Scientific reports, no. 1 (2018): 16761

WOSBibtex

Faceting, Grain Growth, and Crack Healing in Alumina

Pankaj Rajak,Rajiv K Kalia,Aiichiro Nakano,Priya Vashishta

ACS nano, no. 9 (2018): 9005-9010

WOSBibtex

Structural Phase Transformation in Strained Monolayer MoWSe 2 Alloy

Pankaj Rajak,Aravind Krishnamoorthy,Rajiv Kalia,Aiichiro Nakano,Priya Vashishta

Bulletin of the American Physical Society, (2018)

Bibtex

Structural Phase Transformation in Strained Monolayer MoWSe 2 Alloy

Amey Apte,Vidya Kochat,Pankaj Rajak,Aravind Krishnamoorthy, Praveena Manimunda, Jordan A Hachtel,Juan Carlos Idrobo, Syed Asif Syed Amanulla,Priya Vashishta,Aiichiro Nakano,Rajiv K Kalia,Chandra Sekhar Tiwary

ACS nano, no. 4 (2018): 3468-3476

Cited by4WOSBibtex

Active learning for accelerated design of layered materials

Bassman Lindsay,Rajak Pankaj,Kalia Rajiv K.,Nakano Aiichiro, Sha Fei, Sun Jifeng,Singh David J.,Aykol Muratahan, Huck Patrick,Persson Kristin,Vashishta Priya

NPJ COMPUTATIONAL MATERIALS, (2018)

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Atomistic Study of Wet-heat Resistance of Calcium Dipicolinate in the Core of Spores

Ankit Mishra,Pankaj Rajak, Subodh Tiwari, Chunyang Sheng,Aravind Krishnamoorthy,Aiichiro Nakano,Rajiv K. Kalia,Priya Vashishta

MRS Advances, no. 26 (2018): 1457-1462

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In Situ Multiobjective Genetic-Algorithm Workflow for Training and Uncertainty Quantification of Reactive Molecular-Dynamics Force Fields

Ankit Mishra, Sungwook Hong,Pankaj Rajak, Chunyang Sheng,Ken-ichi Nomura,Rajiv K. Kalia,Aiichiro Nakano,Priya Vashishta

Bulletin of the American Physical Society, (2018)

Bibtex

Bayesian optimization of layered transition metal dichalcogenide hetero-structures

Pankaj Rajak, Lindsay Bassman,Aiichiro Nakano,Rajiv K. Kalia,Priya Vashishta, Fei Sha,David J. Singh

Bulletin of the American Physical Society, (2018)

Bibtex

Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations

Sungwook Hong, Chunyang Sheng,Aravind Krishnamoorthy,Pankaj Rajak, Subodh Tiwari,Ken-ichi Nomura, Masaaki Misawa, Masaaki Misawa,Fuyuki Shimojo,Rajiv K. Kalia,Aiichiro Nakano,Priya Vashishta

Journal of Physical Chemistry C, no. 13 (2018): 7494-7503

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