P. Rajak

发表

Neural Network Analysis of Dynamic Fracture in a Layered Material

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2019, MRS Advances.

Free energy of hydration and heat capacity of calcium dipicolinate inBacillusspore cores

A. Nakano, R. Kalia, P. Vashishta, 2018, Applied Physics Letters.

Gel phase in hydrated calcium dipicolinate

A. Nakano, R. Kalia, P. Vashishta, 2017 .

Structural phase transitions in a MoWSe2 monolayer: Molecular dynamics simulations and variational autoencoder analysis

A. Nakano, R. Kalia, P. Vashishta, 2019, Physical Review B.

GRAPH NEURAL NETWORK ANALYSIS OF LAYERED MATERIAL PHASES

A. Nakano, R. Kalia, P. Vashishta, 2019 .

Nanocarbon synthesis by high-temperature oxidation of nanoparticles

Priya Vashishta, Kohei Shimamura, Ying Li, 2016, Scientific Reports.

Defect Healing in Layered Materials: A Machine Learning-Assisted Characterization of MoS2 Crystal Phases.

Priya Vashishta, Aiichiro Nakano, Pankaj Rajak, 2019, The journal of physical chemistry letters.

Shift-Collapse Acceleration of Generalized Polarizable Reactive Molecular Dynamics for Machine Learning-Assisted Computational Synthesis of Layered Materials

Rajiv K. Kalia, Sungwook Hong, Priya Vashishta, 2018, 2018 IEEE/ACM 9th Workshop on Latest Advances in Scalable Algorithms for Large-Scale Systems (scalA).

Dielectric Polymer Property Prediction Using Recurrent Neural Networks with Optimizations

Ankit Mishra, Rajiv K. Kalia, Priya Vashishta, 2021, J. Chem. Inf. Model..

A divide-conquer-recombine algorithmic paradigm for large spatiotemporal quantum molecular dynamics simulations.

Priya Vashishta, Kohei Shimamura, Aiichiro Nakano, 2014, The Journal of chemical physics.

Autonomous reinforcement learning agent for chemical vapor deposition synthesis of quantum materials

A. Nakano, R. Kalia, P. Vashishta, 2021, npj Computational Materials.

Predictive Synthesis of Quantum Materials by Probabilistic Reinforcement Learning pdf

Rajiv K. Kalia, Pankaj Rajak, Aiichiro Nakano, 2020, ArXiv.

Quantum Material Synthesis by Reinforcement Learning

P. Rajak, A. Krishnamoorthy, 2020 .

Active learning for accelerated design of layered materials

Patrick Huck, Kristin A. Persson, Muratahan Aykol, 2018, npj Computational Materials.

Phases in Zn-coated Fe analyzed through an evolutionary meta-model and multi-objective Genetic Algorithms

Nirupam Chakraborti, Baidurya Bhattacharya, Sumitesh Das, 2011 .

Flexible polyolefin dielectric by strategic design of organic modules for harsh condition electrification

Mohamadreza Arab Baferani, Jie Zhou, G. Sotzing, 2022, Energy & Environmental Science.

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

Rajiv K. Kalia, Priya Vashishta, Ken-ichi Nomura, 2020, SoftwareX.

Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals

A. Nakano, R. Kalia, P. Vashishta, 2018 .

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

A. Nakano, R. Kalia, P. Vashishta, 2018 .

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

Shogo Fukushima, Rajiv K. Kalia, Kohei Shimamura, 2019, SoftwareX.

Molecular Simulation of MoS2 Exfoliation

P. Ajayan, A. Nakano, R. Kalia, 2018, Scientific Reports.

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

Rajiv K. Kalia, Priya Vashishta, Aiichiro Nakano, 2018 .

Thermal conductivity of MoS2 monolayers from molecular dynamics simulations

David J. Singh, A. Nakano, R. Kalia, 2019, AIP Advances.

Thermal conductivity of MoS 2 monolayers from molecular dynamics simulations

David J. Singh, A. Nakano, R. Kalia, 2019 .

Chemical Vapor Deposition Synthesis of MoS 2 Layers from the Direct Sul fi dation of MoO 3 Surfaces Using Reactive Molecular Dynamics Simulations

A. Nakano, F. Shimojo, R. Kalia, 2018 .

Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces.

Priya Vashishta, Aiichiro Nakano, Fuyuki Shimojo, 2017, Nano letters.

Nanoscopic mechanisms of singlet fission in amorphous molecular solid

Aiichiro Nakano, Fuyuki Shimojo, Pankaj Rajak, 2013 .

Dielectric Constant of Liquid Water Determined with Neural Network Quantum Molecular Dynamics.

A. Nakano, K. Shimamura, F. Shimojo, 2021, Physical review letters.

Structural Phase Transformation in Strained Monolayer MoWSe2 Alloy.

P. Ajayan, A. Nakano, R. Kalia, 2018, ACS nano.

Reactive molecular dynamics simulations and machine learning

Priya Vashishta, A. Nakano, R. Kalia, 2019, Journal of Physics: Conference Series.

Multiobjective genetic training and uncertainty quantification of reactive force fields

Ankit Mishra, Rajiv K. Kalia, Priya Vashishta, 2018, npj Computational Materials.

Computational Synthesis of MoS 2 Layers by Reactive Molecular Dynamics Simulations : Initial Sul fi dation of MoO 3 Surfaces

Rajiv K. Kalia, Priya Vashishta, Sungwook Hong, 2017 .

Pulsed laser deposition of oxide and metallic thin films by means of Nd:YAG laser source operating at its 1st harmonics: recent approaches and advances

D. Mondal, P. Rajak, I. Vobornik, 2021, Journal of Physics: Materials.

Autonomous reinforcement learning agent for stretchable kirigami design of 2D materials

A. Nakano, R. Kalia, P. Vashishta, 2021, npj Computational Materials.

Exploring far-from-equilibrium ultrafast polarization control in ferroelectric oxides with excited-state neural network quantum molecular dynamics

A. Nakano, F. Shimojo, R. Kalia, 2022, Science advances.

Efficient Discovery of Optimal N-Layered TMDC Hetero-Structures

Kristin A. Persson, Muratahan Aykol, David J. Singh, 2018, MRS Advances.

Quantum Dynamics at Scale: Ultrafast Control of Emergent Functional Materials

A. Nakano, F. Shimojo, R. Kalia, 2020, HPC Asia.

Mechanical behavior of ultralight nickel metamaterial

A. Nakano, R. Kalia, P. Vashishta, 2021 .

Ex-NNQMD: Extreme-Scale Neural Network Quantum Molecular Dynamics

Shogo Fukushima, Rajiv K. Kalia, Priya Vashishta, 2021, 2021 IEEE International Parallel and Distributed Processing Symposium Workshops (IPDPSW).

Molecular Simulation of MoS2 Exfoliation

P. Ajayan, A. Nakano, R. Kalia, 2018, Scientific Reports.

Neural Network Quantum Molecular Dynamics, Intermediate Range Order in GeSe2, and Neutron Scattering Experiments.

A. Nakano, K. Shimamura, J. Rino, 2021, The journal of physical chemistry letters.

Denoising Autoencoders for High-Qubit Quantum Dynamics Simulations on Quantum Computers

A. Nakano, R. Kalia, P. Vashishta, 2020 .