Book Chapter
1. Patra T K, Khan S, Srivastava R and Singh J K; Understanding wetting transitions using molecular simulations, Nanoscale and Microscale Phenomena, Edited by Joshi Y M and Khandekar S, Springer 2015 (ISBN 978-81-322-2288-0)
Preprints
3. Ramesh P S and Patra T K, Polymer Sequence Design via Active Learning, arXiv:2111.09659 (2021)
2. Bhattacharya D and Patra T K, Deep learning order parameter for polymer phase transition, arXiv:2102.12009 (2021)
1. Bale A A and Patra T K, Sequence engineering of copolymers using evolutionary computing, arXiv:2107.06439 (2021)
Journal Publications
25. Patra T K, Data-Driven Methods for Accelerating Polymer Design, ACS Polymers Au, (2021)
24. Dwivedi N, Neogi A, Patra T K, Dhand C, Dutta T, Yeo R J, Kumar R, Hashmi S A R, Srivastava A K, Tripathy S, Saifullah M S M, Sankaranarayanan S K R S, and Bhatia C. S., Angstrom-Scale Transparent Overcoats: Interfacial Nitrogen-Driven Atomic Intermingling Promotes Lubricity and Surface Protection of Ultrathin Carbon, Nano Letters 21, 8960 (2021)
23. Bhattacharya D and Patra T K, dPOLY: Deep learning of polymer phases and phase transition, Macromolecules 54, 3065 (2021).
22. Loeffler T D, Banik S, Patra T K, Sternberg M, Sankaranarayanan S KRS, Reinforcement learning in discrete action space applied to inverse defect design, Journal of Physics Communications (2021).
21. Patra T K, Loeffler T D, Sankaranarayanan S KRS, Accelerating copolymer inverse design using Monte Carlo Tree Seach, Nanoscale 12, 23563 (2020).
20. Manna S, Loeffler T D, Patra T K, Chan H, Narayanan B, Sankaranarayanan S KRS, Active learning a neural network model for gold clusters and bulk from sparse first principles training data, ChemCatChem (2020).
19. Hung J, Patra T K, and Simmons D S, Forecasting the experimental glass transition temperature from short time relaxation data, Journal of Non-Crystalline Solids 544, 120205 (2020)
18. Loeffler T D, Patra T K, Chan H, Cherukara M J, Sankaranarayanan S KRS, Active learning a coarse-grained neural network model for bulk water from sparse training data, Molecular System Design and Engineering 5, 902 (2020)
17. Loeffler T D, Patra T K, Chan H, Cherukara M J, Sankaranarayanan S KRS, Active learning the potential energy landscape for water clusters from sparse training data, The Journal of Physical Chemistry C 124, 4907 (2020)
16. Dwivedi N, Patra T K, Lee J-B, Yeo J R, Srinivasan S, Dutta T, Sasikumar K, Dhand C, Tripathy S, Saifullah M. S. M, Danner A, Hashmi S. A. R, Srivastava A. K., Ahn J-H, Sankaranarayanan S. K. R. S., Yang H, and Bhatia C. S., Slippery and wear-resistant surfaces enabled by interface engineered graphene, Nano Letters 20, 905 (2020).
15. Patra T K, Loeffler T D, Chan H, Cherukara M J, Narayanan B, Sankaranarayanan S KRS, A coarse-grained deep neural network model for liquid water, Applied Physics Letters 115, 193101 (2019).
14. Patra T K, Chan H, Shevchenko E V, Sankaranarayanan S KRS, Narayanan B, Ligand dynamics control structure, elasticity, and high-pressure behavior of nanoparticles supercrystals, Nanoscale 11, 10655 (2019)
13. Hung J, Patra T K, Meenakshisundaram V, Mangalara J H and Simmons D S, Universal localization transition underlying glass formation: insights from efficient molecular dynamics simulations of diverse supercooled liquids, Soft Matter 15, 1223 (2019)
12. Cheng Y, Yang J, Hung H, Patra T K, and Simmons D S, Design rules for highly conductive polymeric ionic liquids from molecular dynamics simulations, Macromolecules 51, 6630 (2018)
11. Patra T K, Zhang F, Schulman D; Chan H, Cherukara M, Terrones M; Das S, Narayanan B, Sankaranarayanan S KRS, Defect dynamics in 2D materials probed by combining machine learning, molecular simulation and high-resolution microscopy, ACS Nano 12, 8006 (2018)
10. Patra T K, Meenakshisundaram V, Hung J, and Simmons D S, Neural network biased genetic algorithm for materials design: Evolutionary algorithms that learn, ACS Combinatorial Science 19, 96 (2017)
9. Meenakshisundaram V, Hung J, Patra T K Simmons D S, Designing sequence specific copolymer compatibilizers using a molecular-dynamics-simulation-based genetic algorithm, Macromolecules 50, 1155 (2017)
8. Katiyar P, Patra T K, Singh J K, Sarkar D and Pramanik A, Understanding adsorption behavior of silica nanoparticles over a cellulose surface in an aqueous medium, Chemical Engineering Science 141, 293 (2016)
7. Patra T K, Katiyar P and Singh J K, Substrate directed self-assembly of anisotropic nanoparticles, Chemical Engineering Science 121, 16 (2015)
6. Patra T K and Singh J K, Localization and stretching of polymers at the junction of two surfaces, Journal of Chemical Physics 140, 204909 (2014)
5. Patra T K and Singh J K, Polymer directed aggregation and dispersion of anisotropic nanoparticles, Soft Matter 10, 1823 (2014)
4. Patra T K and Singh J K, Coarse-grain molecular dynamics simulations of nanoparticle-polymer melts: Dispersion vs. Agglomeration, Journal of Chemical Physics 138, 144901 (2013)
3. Patra T K, Hens A, Singh JK, Vapor-liquid phase coexistence and transport properties of two-dimensional oligomers, Journal of Chemical Physics 137, 084701 (2012)
2. Ghosh A, Patra T K, Rishikant, Singh R K, Singh J K and Bhattacharya S, Surface electrophoresis of ds-DNA across orthogonal pair of surfaces, Applied Physics Letters 98, 164102 (2011)
1. B Ashok and Patra T K, Locating phase transitions in computationally hard problems, Pramana-Journal of Physics 75, 549 (2010)
Recent News :
- Three of our group members have received exciting job offers. Details in the News page.
- The group receives one million hours of computing time on Theta of Argonne Leadership Computing Facility. We gratefully acknowledge Argonne National Laboratory for providing us access to its leadership class computing facility.
Reach out
NAC 447, IIT Madras, Chennai, TN 600036 Phone:91 44 2257 4162
E-mail: tpatra@iitm.ac.in