| Active learning for accelerated design of layered materials L Bassman Oftelie, P Rajak, RK Kalia, A Nakano, F Sha, J Sun, DJ Singh, ... npj Computational Materials 4 (1), 74, 2018 | 144 | 2018 |
| Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces S Hong, A Krishnamoorthy, P Rajak, S Tiwari, M Misawa, F Shimojo, ... Nano letters 17 (8), 4866-4872, 2017 | 75 | 2017 |
| Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy A Apte, V Kochat, P Rajak, A Krishnamoorthy, P Manimunda, JA Hachtel, ... Acs Nano 12 (4), 3468-3476, 2018 | 65 | 2018 |
| Flexible polyolefin dielectric by strategic design of organic modules for harsh condition electrification AA Deshmukh, C Wu, O Yassin, A Mishra, L Chen, A Alamri, Z Li, J Zhou, ... Energy & Environmental Science 15 (3), 1307-1314, 2022 | 59 | 2022 |
| Chemical Vapor Deposition Synthesis of MoS2 Layers from the Direct Sulfidation of MoO3 Surfaces Using Reactive Molecular Dynamics Simulations S Hong, C Sheng, A Krishnamoorthy, P Rajak, S Tiwari, K Nomura, ... The Journal of Physical Chemistry C 122 (13), 7494-7503, 2018 | 55 | 2018 |
| A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations F Shimojo, S Hattori, RK Kalia, M Kunaseth, W Mou, A Nakano, K Nomura, ... The Journal of chemical physics 140 (18), 2014 | 53 | 2014 |
| Nanoscopic mechanisms of singlet fission in amorphous molecular solid W Mou, S Hattori, P Rajak, F Shimojo, A Nakano Applied Physics Letters 102 (17), 2013 | 41 | 2013 |
| QXMD: An open-source program for nonadiabatic quantum molecular dynamics F Shimojo, S Fukushima, H Kumazoe, M Misawa, S Ohmura, P Rajak, ... SoftwareX 10, 100307, 2019 | 38 | 2019 |
| Dielectric polymer property prediction using recurrent neural networks with optimizations AL Nazarova, L Yang, K Liu, A Mishra, RK Kalia, K Nomura, A Nakano, ... Journal of Chemical Information and Modeling 61 (5), 2175-2186, 2021 | 35 | 2021 |
| Phases in Zn-coated Fe analyzed through an evolutionary meta-model and multi-objective Genetic Algorithms P Rajak, U Tewary, S Das, B Bhattacharya, N Chakraborti Computational materials science 50 (8), 2502-2516, 2011 | 35 | 2011 |
| Dielectric constant of liquid water determined with neural network quantum molecular dynamics A Krishnamoorthy, K Nomura, N Baradwaj, K Shimamura, P Rajak, ... Physical Review Letters 126 (21), 216403, 2021 | 27 | 2021 |
| Thermal conductivity of MoS2 monolayers from molecular dynamics simulations A Krishnamoorthy, P Rajak, P Norouzzadeh, DJ Singh, RK Kalia, ... AIP Advances 9 (3), 2019 | 27 | 2019 |
| Molecular Simulation of MoS2 Exfoliation G Zhou, P Rajak, S Susarla, PM Ajayan, RK Kalia, A Nakano, P Vashishta Scientific reports 8 (1), 16761, 2018 | 27 | 2018 |
| Multiobjective genetic training and uncertainty quantification of reactive force fields A Mishra, S Hong, P Rajak, C Sheng, K Nomura, RK Kalia, A Nakano, ... npj Computational Materials 4 (1), 42, 2018 | 27 | 2018 |
| RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution K Nomura, RK Kalia, A Nakano, P Rajak, P Vashishta SoftwareX 11, 100389, 2020 | 25 | 2020 |
| Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS2 Crystal Phases S Hong, K Nomura, A Krishnamoorthy, P Rajak, C Sheng, RK Kalia, ... The Journal of Physical Chemistry Letters 10 (11), 2739-2744, 2019 | 24 | 2019 |
| Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials P Rajak, A Krishnamoorthy, A Mishra, R Kalia, A Nakano, P Vashishta npj Computational Materials 7 (1), 108, 2021 | 20 | 2021 |
| Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials P Rajak, B Wang, K Nomura, Y Luo, A Nakano, R Kalia, P Vashishta npj Computational Materials 7 (1), 102, 2021 | 17 | 2021 |
| Structural phase transitions in a monolayer: Molecular dynamics simulations and variational autoencoder analysis P Rajak, A Krishnamoorthy, A Nakano, P Vashishta, R Kalia Physical Review B 100 (1), 014108, 2019 | 17 | 2019 |
| Nanocarbon synthesis by high-temperature oxidation of nanoparticles K Nomura, RK Kalia, Y Li, A Nakano, P Rajak, C Sheng, K Shimamura, ... Scientific Reports 6 (1), 24109, 2016 | 17 | 2016 |
Aiichiro NakanoUniversity of Southern CaliforniaVerified email at usc.edu
