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Pankaj Rajak

Flexible polyolefin dielectric by strategic design of organic modules for harsh condition electrification
2022 · Ajinkya A. Deshmukh, Chao Wu, et al. · Energy & Environmental Science · 201
Active learning for accelerated design of layered materials
2018 · Lindsay Bassman Oftelie, Pankaj Rajak, et al. · npj Computational Materials · 179
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Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces
2017 · Sungwook Hong, Aravind Krishnamoorthy, et al. · Nano Letters · 86
Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy
2018 · Amey Apte, Vidya Kochat, et al. · ACS Nano · 78
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A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations
2014 · Fuyuki Shimojo, Shinnosuke Hattori, et al. · The Journal of Chemical Physics · 73
Chemical Vapor Deposition Synthesis of MoS 2 Layers from the Direct Sulfidation of MoO 3 Surfaces Using Reactive Molecular Dynamics Simulations
2018 · Sungwook Hong, Chunyang Sheng, et al. · The Journal of Physical Chemistry C · 62
Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics
2021 · Aravind Krishnamoorthy, Ken-ichi Nomura, et al. · Physical Review Letters · 60
QXMD: An open-source program for nonadiabatic quantum molecular dynamics
2019 · Fuyuki Shimojo, Shogo Fukushima, et al. · SoftwareX · 57
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Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations
2021 · Antonina L. Nazarova, Liqiu Yang, et al. · Journal of Chemical Information and Modeling · 55
Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials
2021 · Pankaj Rajak, Aravind Krishnamoorthy, et al. · npj Computational Materials · 48
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Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials
2021 · Pankaj Rajak, Beibei Wang, et al. · npj Computational Materials · 40
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Molecular Simulation of MoS2 Exfoliation
2018 · Guoqing Zhou, Pankaj Rajak, et al. · Scientific Reports · 40
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Nanoscopic mechanisms of singlet fission in amorphous molecular solid
2013 · Weiwei Mou, Shinnosuke Hattori, et al. · Applied Physics Letters · 40
Multiobjective genetic training and uncertainty quantification of reactive force fields
2018 · Ankit Mishra, Sungwook Hong, et al. · npj Computational Materials · 37
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Phases in Zn-coated Fe analyzed through an evolutionary meta-model and multi-objective Genetic Algorithms
2011 · Pankaj Rajak, Ujjal Tewary, et al. · Computational Materials Science · 35
Thermal conductivity of MoS2 monolayers from molecular dynamics simulations
2019 · Aravind Krishnamoorthy, Pankaj Rajak, et al. · AIP Advances · 32
Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS2 Crystal Phases
2019 · Sungwook Hong, Ken-ichi Nomura, et al. · The Journal of Physical Chemistry Letters · 28
Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics
2022 · Thomas Linker, Ken-ichi Nomura, et al. · Science Advances · 25
RXMD: A scalable reactive molecular dynamics simulator for optimized time-to-solution
2019 · Ken-ichi Nomura, Rajiv K. Kalia, et al. · SoftwareX · 25
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Nanocarbon synthesis by high-temperature oxidation of nanoparticles
2016 · Ken-ichi Nomura, Rajiv K. Kalia, et al. · Scientific Reports · 22
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Faceting, Grain Growth, and Crack Healing in Alumina
2018 · Pankaj Rajak, Rajiv K. Kalia, et al. · ACS Nano · 16
Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis
2019 · Pankaj Rajak, Aravind Krishnamoorthy, et al. · Physical review. B./Physical review. B · 14
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Pareto-optimal analysis of Zn-coated Fe in the presence of dislocations using genetic algorithms
2012 · Pankaj Rajak, Sudipto Ghosh, et al. · Computational Materials Science · 14
Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals
2018 · Pankaj Rajak, Ankit Mishra, et al. · Applied Physics Letters · 13
Neural Network Quantum Molecular Dynamics, Intermediate Range Order in GeSe2, and Neutron Scattering Experiments
2021 · Pankaj Rajak, Nitish Baradwaj, et al. · The Journal of Physical Chemistry Letters · 10
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Works count: 66
Citation count: 1,364
H-index: 20
I10-index: 26
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