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Pankaj Rajak
Pankaj Rajak
amazon.com üzerinde doğrulanmış e-posta adresine sahip
Başlık
Alıntı yapanlar
Alıntı yapanlar
Yıl
Active learning for accelerated design of layered materials
L Bassman, P Rajak, RK Kalia, A Nakano, F Sha, J Sun, DJ Singh, ...
npj Computational Materials 4 (1), 1-9, 2018
992018
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
542017
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), 18A529, 2014
492014
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
472018
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
412018
Nanoscopic mechanisms of singlet fission in amorphous molecular solid
W Mou, S Hattori, P Rajak, F Shimojo, A Nakano
Applied Physics Letters 102 (17), 78, 2013
362013
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
322011
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
252019
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), 1-7, 2018
212018
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
192019
Thermal conductivity of MoS2 monolayers from molecular dynamics simulations
A Krishnamoorthy, P Rajak, P Norouzzadeh, DJ Singh, RK Kalia, ...
AIP Advances 9 (3), 035042, 2019
192019
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), 1-7, 2016
162016
Molecular simulation of MoS2 exfoliation
G Zhou, P Rajak, S Susarla, PM Ajayan, RK Kalia, A Nakano, P Vashishta
Scientific reports 8 (1), 1-9, 2018
132018
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
112020
Pareto-optimal analysis of Zn-coated Fe in the presence of dislocations using genetic algorithms
P Rajak, S Ghosh, B Bhattacharya, N Chakraborti
Computational materials science 62, 266-271, 2012
102012
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
92021
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
82019
Faceting, grain growth, and crack healing in alumina
P Rajak, RK Kalia, A Nakano, P Vashishta
ACS nano 12 (9), 9005-9010, 2018
82018
Neural Network Analysis of Dynamic Fracture in a Layered Material
P Rajak, RK Kalia, A Nakano, P Vashishta
MRS Advances, 1-9, 2019
72019
Anisotropic frictional heating and defect generation in cyclotrimethylene-trinitramine molecular crystals
P Rajak, A Mishra, C Sheng, S Tiwari, RK Kalia, A Nakano, P Vashishta
Applied Physics Letters 112 (21), 211604, 2018
72018
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