SERC Facilities Usage and Acknowledgements

This pages lists some research highlights and publications of IISc faculty, achieved utilizing SERC computing resources.

Copyright
The research papers are made available through this page only to ensure easy and timely access to these scholarly works and on a non-commercial basis. Copyright and all rights therein are retained by authors or by other copyright holders. All persons copying this information are expected to adhere to the terms and constraints invoked by each author’s copyright. These works may not be reposited without the explicit permission of the individual copyright holder(s).

Annual Reports

Publications that used Param Pravega

Journals

1. 1. Global gyrokinetic simulations of electrostatic microturbulent transport using kinetic electrons in LHD stellarator , Tajinder Singh, Javier H Nicolau, Zhihong Lin, Sarveshwar Sharma, Abhijit Sen, and Animesh Kuley, Nuclear Fusion 62, 126006 (2022).
  2. Gyrokinetic simulation of electrostatic microturbulence in ADITYA-U tokamak , Tajinder Singh, Deepti Sharma, Tanmay Macwan, Sarveshwar Sharma, Joydeep Ghosh, Abhijit Sen, Zhihong Lin, and Animesh Kuley, Nuclear Fusion 63, 056008 (2023).
  3. Global gyrokinetic simulations of electrostatic microturbulent transport in LHD stellarator with boron impurity , Tajinder Singh, Javier H Nicolau, Federico Nespoli, Gen Motojima, Zhihong Lin, Abhijit Sen, Sarveshwar Sharma, Animesh Kuley, Nuclear Fusion 64, 016007 (2024).
  4. Gyrokinetic simulations of electrostatic microturbulence in ADITYA-U tokamak with argon impurity Tajinder Singh, Kajal Shah, Deepti Sharma, Joydeep Ghosh, Kumarpalsinh A. Jadeja, Rakesh L. Tanna, M. B. Chowdhuri, Zhihong Lin, Abhijit Sen, Sarveshwar Sharma, Animesh Kuley, Nuclear Fusion 64, under review (2024).
  5. Sanchali Mitra, and Santanu Mahapatra, “Atomistic description of conductive bridge formation in two-dimensional material based memristor”, npj 2D Materials and Applications, Nature portfolio, 2024.
  6. Vaishnavi Vishnubhotla, Santanu Mahapatra, and Sitangshu Bhattacharya, “Excitonic properties of clustered-P1 borophene”, Physical Review B, Vol. 108, pp. 245107, 2023.
  7. Vaishnavi Vishnubhotla, Sanchali Mitra, and Santanu Mahapatra, “First-principles based study of 8-Pmmn Borophene and metal interface,” Journal of Applied Physics, Vol. 134, pp. 034301, 2023.
  8. Sanchali Mitra and Santanu Mahapatra, “Insights to nonvolatile resistive switching in monolayer hexagonal boron nitride”, Journal of Applied Physics, Vol. 132, pp. 224302, 2022.
  9. Arnab Kabiraj, Tripti Jain and Santanu Mahapatra, “Massive Monte Carlo simulations-guided interpretable learning of two-dimensional Curie temperature”, Patterns, Cell Press, Vol. 3, pp. 100625, 2022. [Cover Page December Issue].
  10. Sanchali Mitra and Santanu Mahapatra, “Schottky-Mott limit in graphene inserted 2D semiconductor-metal interfaces”, Journal of Applied Physics, Vol. 132, pp. 145301, 2022.
  11. Shreeja Das, Arnab Kabiraj and Santanu Mahapatra, “Room temperature giant magnetoresistance in half-metallic Cr2C based two-dimensional tunnel junctions”, Nanoscale, 2022.
  12. Gourab Panigrahi, Nikhil Kodali, Debashis Panda, Phani Motamarri, Fast hardware-aware matrix-free algorithms for higher-order finite-element discretized matrix multivector products on distributed systems, Journal of Parallel and Distributed Computing, 192, 104925 (2024).
  13. Sambit Das, Bikash Kanungo, Vishal Subramanian, Gourab Panigrahi, Phani Motamarri, David M Rogers, Paul Zimmerman, Vikram Gavini: Large-scale materials modeling at quantum accuracy: Ab initio simulations of quasicrystals and interacting extended defects in metallic alloys, Proceedings of SC23, The International Conference for High Performance Computing, Networking, Storage, and Analysis, Article No. 1 (2023).
  14. Sambit Das, Phani Motamarri, Vikram Gavini: DFT-FE Code: Systematically convergent large-scale DFT calculations using a finite element basis in “Roadmap on electronic structure codes in the exascale era”, Modelling and Simulation in Materials Science and Engineering, 31, 063301(2023).
  15. Sameer Raju Khadatkar, Phani Motamarri: Subspace recursive Fermi-operator expansion strategies for large-scale DFT eigenvalue problems on HPC architectures”, The Journal of Chemical Physics, 159, 031102 (2023).
  16. Kartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee, Gour P Das, Satadeep Bhattacharjee, Phani Motamarri: Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations, Journal of Chemical Theory and Computation, 19, 4216–4231 (2023).
  17. Kartick Ramakrishnan, Sambit Das, Phani Motamarri: Fast and scalable finite-element based approach for density functional theory calculations using projector-augmented wave method, Physical Review B (under review).
  18. Nikhil Kodali, Phani Motamarri: Finite-element based methods for non-collinear magnetism and spin-orbit coupling in real-space pseudopotential density functional theory calculations, Physical Review B (under review).
  19. Smita Kamble, FSD Bosco and G.S. Gupta: Effect of raceway shape and size on gas and fines flow behavior in a packed bed, Mat. Metall Trans B, (2022), 53, pp2117-2131, https://doi.org/10.1007/s11663-022-02512-7.
  20. GVA Chaitanya and G.S. Gupta: Liquid flow behaviour in a random packed bed, ISIJ Int., Vol. 63 (2023), No. 5, pp. 810–821; https:// doi.org/10.2355/isijinternational. ISIJINT-2022-529.
  21. GVA Chaitanya and G.S. Gupta: Liquid flow in heap leaching using the discrete liquid flow model and graph-based void search algorithm, Hydrometallurgy (2023), Volume 221, August 2023, 106151, https://doi.org/10.1016/j.hydromet.2023.106151.
  22. FSD Bosco, S. Kamble, S. Lakshminarshima and G.S. Gupta: Cold-Model Numerical Study of Raceway Shape and Size Effect on Gas and Fines Flow Behaviour in Packed Bed between the Raceway and Cohesive Zone, Ironmaking & Steelmaking (2023), vol 50(8), pp1155-1168; https://doi.org/10.1080/03019233.2023.2212214.
  23. S. Lakshminarshima, FSD Bosco and G.S. Gupta: Quantitative measurement and analysis of powder holdups in a packed bed in the presence of internal blocks and raceway/cavity, Mat. Metall Trans B (2023), vol 54, pp2694-2711; https://doi.org/10.1007/s11663-023-02867-5.
  24. GVA Chaitanya and G.S. Gupta: Gas-liquid-particle interactions in the lower part of the blast furnace, Trans Indian Inst Met, https://doi.org/10.1007/s12666-023-02962-w.
  25. Lakshminarasimha, S., Bosco, F.S.D., & Gupta, G.S. Quantification of Transient Accumulation Behaviour of Powder in Gas-Powder-Liquid Flow through a Packed Bed with Lateral Inlet and internal blocks, ChERD, (2024), Vol 202, pp49-59; https://doi.org/10.1016/j.cherd.2023.12.020.
  26. Coarsening of topological defects in 2D polar active matter. S Mondal, P Popli, S Sarkar – arXiv preprint arXiv:2401.00203, 2023.
  27. Self-diffusion is temperature independent on active membranes. SG Varma, A Mitra, S Sarkar – arXiv preprint arXiv:2404.10581, 2024
  28. Here are links to relevant journal papers:
    i) https://ui.adsabs.harvard.edu/abs/2024MNRAS.tmp.1330G/abstract
    ii) https://ui.adsabs.harvard.edu/abs/2024arXiv240100446D/abstract
    iii) https://ui.adsabs.harvard.edu/abs/2023ApJ…951…36S/abstract
    iv) https://ui.adsabs.harvard.edu/abs/2022MNRAS.516..992S/abstract
  29. A.B.S Thakur and J. Sukhatme, Changes in the tropical upper tropospheric zonal momentum balance due to global warming, Weather and Climate Dynamics, 10.5194/egusphere-2023-2779, 2024.
  30. A.B.S Thakur, J. Sukhatme and N. Harnik, The role of Tropical and Extra-tropical Waves in the Hadley Circulation, Quarterly Journal of the Royal Meteorological Society, to appear, 2024.
  31. P. Kushwaha, J. Sukhatme and R.S. Nanjundiah, Role of Bay of Bengal Low Pressure Systems in the Formation of Mid-Tropospheric Cyclones over the Arabian Sea and Western India, Quarterly Journal of the Royal Meteorological Society, 10.1002/qj.4726, 2024.
  32. N. Paul, J. Sukhatme, B. Gayen and D. Sengupta, Eddy-Freshwater Interaction Using Regional Ocean Modeling System in the Bay of Bengal, Journal of Geophysical Research, 10.1029/2022JC019439, 2023.
  33. (2024) Chandramouli Natarajan and Anand Srivastava*, ” Efficiently determining membrane-bound conformations of peripheral membrane proteins using replica exchange with hybrid tempering, submitted”, bioRxiv link: https://doi.org/10.1101/2024.05.04.592548 (In Press, European Physical Journal).
  34. (2024) Sahithya Iyer and Anand Srivastava*, “Membrane lateral organization from potential energy disconnectivity graph”, Review article, Biophysical Chemistry, Special Issue on Biomolecular Energy Landscapes (In Press, Biophysical Chemistry Journal)) .
  35. (2024) Madhusmita Tripathy* and Anand Srivastava*, “Non-affine deformation analysis and 3D packing defects: A new way to probe membrane heterogeneity in molecular simulations”, Invited contribution to Methods in Enzymology book series (Biophysical Approaches for the Study of Membrane Structure), Editors: Tobais Baumgart and Markus Deserno): https://authors.elsevier.com/a/1j2qfHRzCT-Y%7.
  36. (2024) Poonam Pandey and Anand Srivastava*, “sAMP-VGG16: Drude polarizable force-field assisted image-based deep neural network prediction model for short antimicrobial peptides”, PROTEINS: Structure, Function, and Bioinformatics, https://onlinelibrary.wiley.com/doi/10.1002/prot.26681.
  37. (2024) Rajlaxmi Saha, Prathyush Poduval, Krishnakanth Baratam, Jayashree Nagesh, Anand Srivastava*, “Membrane catalysed formation of nucleotide clusters and its role in the origins of life”, JPCB, https://pubs.acs.org/doi/10.1021/acs.jpcb.3c08061.
  38. (2023) Harini SureshKumar, Rajeswari Appadurai and Anand Srivastava*, “Glycans modulate lipid binding in Lili-Mip lipocalin protein”, Glycobiology Journal, https://doi.org/10.1093/glycob/cwad094.
  39. (2023) Sangeetha Balasubramanian, Shovamayee Maharana, and Anand Srivastava*, “Boundary residues” between the folded RNA recognition motif and disordered RGG domains are critical for FUS–RNA binding” , Journal of Biological Chemistry, https://doi.org/10.1016/j.jbc.2023.105392 (In Press,).
  40. (2023) Rajeswari Appadurai, Jaya Krishna, Massimiliano Bonomi, Paul Robustelli* and Anand Srivastava*, “Clustering Heterogeneous Conformational Ensembles of Intrinsically Disordered Proteins with t-Distributed Stochastic Neighbor Embedding” Journal of Chemical Theory And Computation, https://doi.org/10.1021/acs.jctc.3c00224.
  41. (2023) Madhusmita Tripathy* and Anand Srivastava*, “Lipid packing in biological membranes governs protein localization and membrane permeability”, Biophysical Journal, https://doi.org/10.1016/j.bpj.2023.05.028.
  42. (2023) Himani Khurana, Krishnakanth Baratam, Soumya Bhattacharyya, Anand Srivastava, Thomas J Pucadyil*, “Mechanistic analysis of a novel membrane-interacting variable loop in the pleckstrin-homology domain critical for dynamin function.” PNAS, https://doi.org/10.1073/pnas.2215250120.
  43. (2022) Tripathy, M., Srivastava, A., Sastry, and Madan Rao*, “Protein as evolvable functionally constrained amorphous matter”. Journal of Biosciences . https://doi.org/10.1007/s12038-022-00313-3.
  44. (2022) Kumar, G., Duggisetty, S.C. & Srivastava, A. A Review of Mechanics-Based Mesoscopic Membrane Remodeling Methods: Capturing Both the Physics and the Chemical Diversity. J Membrane Biol (2022). https://doi.org/10.1007/s00232-022-00268-4.
  45. (2022) Gaurav Kumar and Anand Srivastava,”Membrane Remodeling Due to a Mixture of Multiple Types of Curvature Proteins”,J. Chem. Theory Comput. 2022, 18, 9, 5659–5671(2022) https://doi.org/10.1021/acs.jctc.2c00126.
  46. (2022) Akshara Sharma, Aniruddha Seal, Sahithya S. Iyer, and Anand Srivastava,”Enthalpic and entropic contributions to interleaflet coupling drive domain registration and antiregistration in biological membrane”,Phys. Rev. E 105, 044408 (2022) https://doi.org/10.1103/PhysRevE.105.044408.
  47. (2022) Prakash Kulkarni, Vitor B. P. Leite, Susmita Roy, Supriyo Bhattacharyya, Atish Mohanty, Srisairam Achuthan, Divyoj Singh, Rajeswari Appadurai, Govindan Rangarajan, Keith Weninger, John Orban, Anand Srivastava, Mohit Kumar Jolly, Jose N. On
  48. Jayakrishnan, K. U. and G. Bala, 2023: A comparison of the climate and carbon cycle effects of carbon removal by afforestation and an equivalent reduction in fossil fuel emissions, Biogeosciences, 20, 1863–1877, https://doi.org/10.5194/bg-20-1863-2023.
  49. Tresa Mary Thomas, G. Bala, VV Srinivas, 2023: How do the characteristics of monsoon low pressure systems over India change under a warming climate? A modeling study using the NCAR CESMSimulated changes in the characteristics of monsoon low pressure systems in association with climate change, Climate Dynamics, https://doi.org/10.1007/s00382-023-06837-0.
  50. Shinto Roose, G. Bala, KS Krishnamohan, Long Cao, Ken Caldeira, 2023: Quantification of Tropical Monsoon Precipitation Changes in terms of Interhemispheric Differences in Stratospheric Sulfate Aerosol Optical Depth, Climate Dynamics, https://link.springer.com/article/10.1007/s00382-023-06799-3.
  51. Tresa Mary Thomas, G. Bala and V. V. Srinivas, 2023: Opposite changes in monsoon precipitation and low pressure system frequency in response to orographic forcing, Journal of Climate, https://doi.org/10.1175/JCLI-D-22-0476.1.
  52. Thejna Tharammal, G. Bala, and Jesse Nusbaumer, 2023: Sources of Water Vapor and their Effects on Water Isotopes in Precipitation in the Indian Monsoon Region: A Model-Based Assessment, Nature Scientific Reports, 13 (1), 708, https://doi.org/10.1038/s41598-023-27905-9.
  53. Harpreet Kaur, G. Bala and Ashwin Seshadri, 2023: Why is Climate Sensitivity for Solar Forcing Smaller than for an Equivalent CO2 Forcing? Journal of Climate, https://doi.org/10.1175/JCLI-D-21-0980.1.
  54. Jayakrishnan, K.U., G. Bala, Long Cao, Ken Caldeira, 2022: Contrasting climate and carbon cycle consequences of fossil-fuel use versus deforestation disturbance, Environmental Research Letters, https://doi.org/10.1088/1748-9326/ac69fd.
  55. Tresa Mary Thomas, G. Bala, VV Srinivas, 2022: CESM simulation of monsoon low pressure systems over India, International Journal of Climatology, http://doi.org/10.1002/joc.7571.
  56. D. Pal, A. Ghosh, How the Indian Ocean Geoid Low Was Formed, Geophysical Research Letters, 50, e2022GL102694, doi:10.1029/2022GL102694, 2023.
  57. J. Paul, C. P. Conrad, T. W. Becker, A. Ghosh, Convective Self-Compression of Cratons and the Stabilization of Old Lithosphere, Geophysical Research Letters, 50, e2022GL101842, doi:10.1029/2022GL101842, 2023.
  58. Jha, A.K., Chatla, A. & Bambah, B.A. Neutrinos as qubits and qutrits. Eur. Phys. J. Plus 139, 68 (2024). https://doi.org/10.1140/epjp/s13360-024-04861-5.
  59. Govind Rajan, A.*, Martirez, J. M. P., Carter, E. A.* Strongly Facet-Dependent Activity of Iron-Doped β-Nickel Oxyhydroxide for the Oxygen Evolution Reaction. Phys. Chem. Chem. Phys. 2024, 26, pp 14721–14733.
  60. Kumar, S., Govind Rajan, A.* Predicting Quantum-Mechanical Partial Charges in Arbitrarily Long Boron Nitride Nanotubes to Accurately Simulate Nanoscale Water Transport. J. Chem. Theor. Comput. 2024, 20, 8, pp 3298–3307.
  61. Ghorai, S., Govind Rajan, A.* From Molecular Precursors to MoS2 Monolayers: Nanoscale Mechanism of Organometallic Chemical Vapor Deposition. Chem. Mater. 2024, 36, 6, pp 2698–2710.
  62. Lal, D., Konnur, T., Verma, A. M., Shaneeth, M., Govind Rajan, A.* Unraveling Low Overpotential Pathways for Electrochemical CO2 Reduction to CH4 on Pure and Doped MoS2 Edges. Ind. Eng. Chem. Res. 2023, 62, 49, pp 21191–21207.
  63. John, A., Verma, A. M., Shaneeth, M., Govind Rajan, A.* Discovering a Single-Atom Catalyst for CO2 Electroreduction to C1 Hydrocarbons: Thermodynamics and Kinetics on Aluminum-Doped Copper. ChemCatChem 2023, 15 (14), e202300188.
  64. Bhowmik, S., Warner, J. H., Govind Rajan, A.* Role of Chemical Etching in the Nucleation of Nanopores in 2D MoS2: Insights from First-Principles Calculations. J. Phys. Chem. C 2023, 127 (14), pp 6873–6883.
  65. Verma, A. K., Govind Rajan, A.* Surface Roughness Explains the Observed Water Contact Angle and Slip Length on 2D Hexagonal Boron Nitride. Langmuir 2022, 38 (30), pp 9210–9220.
  66. Sharma, B. B., Govind Rajan, A.* How Grain Boundaries and Interfacial Electrostatic Interactions Modulate Water Desalination Via Nanoporous Hexagonal Boron Nitride. J. Phys. Chem. B 2022, 126 (6), pp 1284–1300.
  67. Abhishek Pasula, D. N. Subramani (2023). Cause and impact of Andaman Sea’s salinity variability: A modeling study, Deep Sea Research Part II: Topical Studies in Oceanography, Volume 209, 105291, ISSN 0967-0645, https://doi.org/10.1016/j.dsr2.2023.105291.
  68. R. Chowdhury and D. N. Subramani (2022). Optimal Path Planning of Autonomous Marine Vehicles in Stochastic Dynamic Ocean Flows using a GPU-Accelerated Algorithm. IEEE Journal of Oceanic Engineering doi: 10.1109/JOE.2022.3152514.
  69. Chowdhury, R., Navsalkar, A. and D. Subramani (2022). GPU-Accelerated Multi-Objective Optimal Planning in Stochastic Dynamic Environments. Journal of Marine Science and Engineering, 10(4), p.533.
  70. R. Gadi, P. N. Vinayachandran, D. N. Subramani (2021). Data-Driven Feature Modeling of Southwest Monsoon Current. Ocean Modelling. Vol 168, 101912 https://doi.org/10.1016/j.ocemod.2021.101912.
  71. S. Dasika, D. Vaghani, & R. K. Shukla, “Constrained least-squares based adaptive-order
    finite-volume WENO scheme for the simulation of viscous compressible flows on unstructured
    grids,” Journal of Computational Physics, 470, 111534, 2022. DOI: 10.1016/j.jcp.2022.111534.
  72. A. Das, R. K. Shukla & R. N. Govardhan, “Universal scaling laws for propulsive performance of
    thrust producing foils undergoing continuous or intermittent pitching,” Invited article in Fluids,
    7(4), 142, 2022. DOI: 10.3390/fluids7040142.
  73. P. Giri & R. K. Shukla, “Optimal transport of surface-actuated microswimmers,” Physics of
    fluids, 34, 043604, 2022. DOI: 10.1063/5.0083277.
  74. A. Das, R. K. Shukla & R. N. Govardhan, “Contrasting thrust generation mechanics and
    energetics of flapping foil locomotory states characterized by a unified St-Re scaling,” Journal
    of Fluid Mechanics, 930, A27, 2022. DOI: 10.1017/jfm.2021.910.
  75. Structure of the Bacterial Cell Envelope and Interactions with Antimicrobials: Insights from Molecular
    Dynamics Simulations,Pradyumn Sharma, Rakesh Vaiwala, Amar Krishna Gopinath, Rajalakshmi Chockalingam, K. Ganapathy Ayappa, Langmuir, 40, 7791-7811 (2024). 10.1021/acs.langmuir.3c03474.
  76. Implementing Trajectory Extending Kinetic Monte Carlo Simulations to Evaluate Pure and Gas Mixture Diffusivities through Dense Polymeric Membrane, Subhadeep Dasgupta, K. S. Arun, K. Ganapathy Ayappa and Prabal K. Maiti, Journal of Physical Chemistry B, 127, 9841-9849 (2023). https://doi.org/10.1021/acs.jpcb.3c05661.
  77. Selective Photonic Gasification of Strained Oxygen Clusters on Graphene for Tuning Pore Size in Å-Regime, Bondaz, Luc; Ronghe, Anshaj; Li, Shaoxian; Cernevics, Kristians; Hao, Jian; Yazyev, Oleg; Ayappa, K. Ganapathy; Agrawal, Kumar Varoon, JACS Au 3, 10, 2844-2854 (2023). https://doi.org/10.1021/jacsau.3c00395.
  78. Martini-3 Coarse-Grained Models for the Bacterial Lipopolysaccharide Outer Membrane of Escherichia coli, Rakesh Vaiwala, K. Ganapathy Ayappa, Journal of Chemical Theory and Computation (2023). https://doi.org/10.1021/acs.jctc.3c00471.
  79. Cholesterol Catalyzes Unfolding in Membrane Inserted Motifs of the Pore Forming Protein Cytolysin A, Avijeet Kulshrestha, Rahul Roy, Sudeep Punnathanam, K. Ganapathy Ayappa, Biophysical Journal, 122, 4068-4081 (2023)
    https://doi.org/10.1016/j.bpj.2023.09.005.
  80. Graphene Nanopores Enhance Water Evaporation from Salt Solutions: Exploring the Effects of Ions and Concentration, Anshaj Ronghe and K. Ganapathy Ayappa, Langmuir, 39, 8787–8800 (2023). https://doi.org/10.1021/acs.langmuir.3c00797.
  81. Conformational Flexibility is a Key Determinant for the Lytic Activity of the Pore-Forming Protein, Cytolysin A: Kulshrestha, Avijeet; Maurya, Satyaghosh; Gupta, Twinkle; Roy, Rahul; Punnathanam, Sudeep; Ayappa, K. Ganapathy, Journal of Physical Chemistry B 127, 69-84 (2023). https://doi.org/10.1021/acs.jpcb.2c05785.
  82. Interactions of Surfactants with the Bacterial Cell Wall and Inner Membrane: Revealing the Link Between Aggregation and Antimicrobial Activity, Pradyumn Sharma, Rakesh Vaiwala, Srividhya Parthasarathi, Nivedita Patil, Anant Verma, Morris Waskar, Janhavi Raut, Jaydeep K. Basu and K. Ganapathy Ayappa, Langmuir, 38, 15714-15728 (2022). https://doi.org/10.1021/acs.langmuir.2c02520.
  83. Finite Temperature String Method with Umbrella Sampling using Path Collective Variables: Application to Secondary Structure Change in a Protein, Avijeet Kulshrestha, Sudeep N. Punnathanam and K. Ganapathy Ayappa, Soft Matter, 18, 7593-7603 (2022). https://doi.org/10.1039/D2SM00888B.
  84. Influence of Chain Length on Structural Properties of Carbon Molecular Sieving Membranes and their Effects on CO2, CH4 and N2 adsorption: A Molecular Simulation Study, Subhadeep Dasgupta, Rajasekaran M., Projesh K.Roy, Foram M.Thakkar, Amar Deep Pathak, K. Ganapathy Ayappa and Prabal K.Maiti, Journal of Membrane Science, 664, 121044 (2022). https://doi.org/10.1016/j.memsci.2022.121044.
  85. Differentiating Interactions of Antimicrobials with Gram-negative and Gram-positive Bacteria using Molecular Dynamics Simulations, Rakesh Vaiwala, Pradyumn Sharma and K. G. Ayappa, Biointerphases, 17, 061008 (2022).https://doi.org/10.1116/6.0002087.
  86. A Molecular Dynamics Study of Antimicrobial Peptide Translocation Across the Outer Membrane of Gram-negative Bacteria, Pradyumn Sharma, K. G. Ayappa, Journal of Membrane Biology, 255, 665–675 (2022).
    https://doi.org/10.1007/s00232-022-00258-6.
  87. Microtubule Dynamics and the Coupling to Mitochondrial Population Evolution in Fission Yeast Cells: A Kinetic Monte Carlo Study, Samlesh Choudhary, Vaishnavi Ananthanarayanan and Ganapathy Ayappa, Soft Matter, 18, 4483-4492 (2022). https://doi.org/10.1039/D2SM00155A.
  88. Enhanced Water Evaporation from Å-scale Graphene Nanopores, Wan-Chi Lee1, Anshaj Rongh, Luis Francisco Villalobos, Shiqi Huang, Mostapha Dakhchoune, Mounir Mensi, Kuang-Ju.
  89. Y. Tiwari, N. Bhaumik and R. K. Jain, “Understanding large scale CMB anomalies with the generalized nonminimal derivative coupling during inflation,” Phys. Rev. D 107, 103513 (2023).
  90. N. Bhaumik, A. Ghoshal, R. K. Jain and M. Lewicki, “Distinct signatures of spinning PBH domination and evaporation: doubly peaked gravitational waves, dark relics and CMB complementarity,” JHEP 05, 169 (2023).
  91. Y. Tiwari, B. Ghosh and R. K. Jain, “Towards a possible solution to the Hubble tension with Horndeski gravity,” Eur. Phys. J. C 84, 220 (2024).
  92. Samuel, J.B., and A. Chakraborty, 2023: Integration of a Groundwater Model to the Noah Land Surface Model for Aquifer-Soil Interaction, Journal of Advances in Modeling Earth Systems, DOI: https://doi.org/10.1029/2022MS003153.
  93. Chakraborty, A., Jerry B. Samuel, Anagha Paleri, Role of land-surface vegetation in the march of Indian monsoon onset isochrones in a coupled model, Q. Journal of the Royal Met Soc, Doi: 10.1002/qj.4398.
  94. Jalihal, Chetankumar, J. Srinivasan, Arindam Chakraborty, 2022: Response of the low-level jet to precession and its implications for proxies of the Indian monsoon, Geophysical Research Letters, DOI: https://doi.org/10.1029/2021GL094760.
  95. A. Kulshreshtha, S. N. Punnathanam and K. G. Ayappa, “Finite temperature string method
    with umbrella sampling using path collective variables: application to secondary structure
    change in a protein”, 18, 7593—7603, Soft Matter (2022).
  96. A. Kulshreshtha, S. Maurya, T. Gupta, R. Roy, S. N. Punnathanam and K. G. Ayappa,
    “Conformational Flexibility Is a Key Determinant for the Lytic Activity of the Pore-Forming
    Protein, Cytolysin A”, 127, 69—84 J. Phys. Chem. B (2022).
  97. A. Kulshreshtha, S. N. Punnathanam, R. Roy and K. G. Ayappa, “Cholesterol catalyzes unfolding in membrane- inserted motifs of the pore forming protein cytolysin A”, 122, 4068–4081 Biophys. J. (2023).
  98. Kaginalkar, A., Ghude, S. D., Mohanty, U. C., Mujumdar, P., Bhakare, S., Darbari, H., et al. (2021) Integrated urban environmental system of systems for weather ready cities in India, Bulletin of the American Meteorological Society, 1,1
  99. Risma Joseph, P. P. Mujumdar, and Rajarshi Das Bhowmik (2022) Reconstruction of Urban Rainfall Measurements to Estimate the Spatiotemporal Variability of Extreme Rainfall, Water 14(23)3900.
  100. Davis Saimy, Pentakota Likhitha, Saptarishy Nikita, and Mujumdar Pradeep. P (2022) A Flood Forecasting Framework Coupling a High Resolution WRF Ensemble with an Urban Hydrologic Model, 10, 1-18.
  101. D. Majumder and B. Sreenivasan, The role of magnetic waves in tangent cylinder convection, Phys. Earth Planet. Inter., 344, 107105, 2023.
  102. D. Majumder, B. Sreenivasan and G. Maurya, Self-similarity of the dipole–multipole transition in rapidly rotating dynamos, J. Fluid Mech., 980, A30, 2024.
  103. Thazhathattil, V, Gupta, S. and Hemchandra, S. (2024). Identification of wavemaker region in swirling flows using complex network analysis. Submitted to AIAA Journal.
  104. Gupta, S., Shangbhogue, S., Ghoniem, A. and Hemchandra, S, “Self-excited flow instabilities in a swirl nozzle: passive control and intermittent dynamics”, submitted to Journal of fluid mechanics, 2024.
  105. Muthichur, N., Vempati, C., Hemchandra, S., and Samanta, A., “Reduced-order models of aeroacoustic sources for sound radiated in twin subsonic jets.”, Journal of Fluid Mechanics, 972, A33, https://doi.org/10.1017/jfm.2023.713.
  106. Datta, A., Mathew, J. and Hemchandra, S., “The explicit filtering method for large eddy simulations of a turbulent premixed flame”, Combustion and flame, 2022, vol. 237, https://doi.org/10.1016/j.combustflame.2021.111862.
  107. Structure of quantum supercooled liquids, Gopika Krishnan and Upendra Harbola, Phys. Rev. E 109, 014115 (2024).
  108. Quantum uncertainty effects in the dynamics of supercooled liquids: A molecular dynamics study, Gopika Krishnan and Upendra Harbola, Phys. Rev. E 106, 064604 (2022).
  109. Tagged particle dynamics in supercooled quantum liquids, Ankita Das, Gopika Krishnan, Eran Rabani, and Upendra Harbola, Phys. Rev. E 105, 054136 (2022).
  110. Dynamics of transient cages in a model 2D supercooled liquid, G. Krishnan and U. Harbola, International Journal of Modern Physics B, 36 (14), 2250065 (2022).
  111. An Extended Rudolph Diagram: B3H5 and B3H6+ relate 3D-, 2D-, 1D- and 0D-boron allotropes.
    R. Chaliha, D. S. Perumalla, K. Yadav, D. L. V. K. Prasad, E. D. Jemmis
    Inorg. Chem., accepted for publication. Read more…
  112. Cobalt-Catalyzed Reductive Deoxygenation of Aldehydes, Ketones, Alcohols, and Ethers to Alkanes.
    A. Kumar, S. Pattanaik, G. Joshi, M. K. Sahu, E. D. Jemmis, C. Gunanathan
    ACS Catal. 14 (2024) 4249-4264. Read more…
  113. Lewis Acid Stabilized Diatomic Molecules of Group 14: A Computational Study on [(CO)4Fe]2E2 (E = C, Si, Ge, Sn, Pb).
    S. Kumar, P. Parameswaran, A. Jana, E. D. Jemmis
    J. Phys. Chem. A 127 (2023) 9442-9450. Read more…
  114. Computational Insights on Periodicity in Bonding and Lewis Acidity and Basicity of the p-Block Trispyrazolylborate Complexes.
    R. Prakash, A. Mohamed, E. D. Jemmis, A. Venugopal
    Eur. J. Inorg. Chem. 26 (2023) e202200585 DOI: /10.1002/ejic.202200585 Read more…
  115. Rearrangement of Dicarboranyl methyl cation to icosahedral C3B9H12+: An ab initio dynamics view.
    D. S. Perumalla, S. Ghorai, T. Pal, D. Hnyk, J. Holub, E. D. Jemmis
    J. Comp. Chem. 44 (2023) 256-260. Read more…
  116. Crystallographic evidence for continuum and reversal of roles in primary-secondary interactions in antimony Lewis acids: Applications in carbonyl activation.
    D. Sharma, A. Benny, R. Gupta, E. D. Jemmis, A. Venugopal
    Chem. Commun. 58 (2022) 11009-11012. Read more…
  117. An electron counting formula to explain and to predict hydrogenated and metallated borophenes.
    R. Chaliha, D. S. Perumalla, E. D. Jemmis
    Chem. Commun. 58 (2022) 9882-9885. Read more..>
  118. Hexagonal Planar [B6H6] within a [B6H12] Borate complex; Structure and Bonding of [(Cp*Ti)2(μ-η6:η6-B6H6)(μ-H)6]]
    S. Kar, S. Bairagi, A. Haridas, G. Joshi, E. D. Jemmis, S. Ghosh
    Angew. Chemie – Int. Ed. 61 (2022) e202208293 Doi: 10.1002/anie.202208293 Read more…
  119. Möbius-aromatic interlocked Mn2B10H10 wheel to metal-doped boranaphthalene M2@B10H8 and M2B5 2D-sheets (M = Mn and Fe): A Molecules to Materials continuum using DFT Study.
    S. Ghorai, E. D. Jemmis
    Chem. Sci. 13 (2022) 8968-8978. Read more…
  120. Borophenes to borophites: exploration through electron counting.
    R. Chaliha, D. S. Perumalla, E. D. Jemmis
    Curr. Sci. 122 (2022) 161-166. Read more…
  121. K P Krishnaraj, Prabhu R Nott, The stress in static granular media under gravity, Journal of Fluid Mechanics, vol. 980, A10 (2024).
  122. Phani Kanth Sanagavarapu, Ganesh Subramanian, Prabhu R Nott, Shape dynamics and rheology of dilute suspensions of elastic and viscoelastic particles, Journal of Fluid Mechanics, vol. 949, A22 (2022).
  123. Nayak, D., Jonnalagadda, A., Balakrishnan, U., Kolla, H. and Aditya, K., 2024. A co-kurtosis PCA based dimensionality reduction with nonlinear reconstruction using neural networks. Combustion and Flame, 259, p.113192.
  124. Title: A co-kurtosis based dimensionality reduction method for combustion datasets
    Cite: Jonnalagadda, A., Kulkarni, S., Rodhiya, A., Kolla, H. and Aditya, K., 2023. A co-kurtosis based dimensionality reduction method for combustion datasets. Combustion and Flame, 250, p.112635.
  125. Tite: Implementation of low-storage Runge-Kutta time integration schemes in scalable asynchronous partial differential equation solvers
    Cite: Goswami, S.K., Matthew, V.J. and Aditya, K., 2023. Implementation of low-storage Runge-Kutta time integration schemes in scalable asynchronous partial differential equation solvers. Journal of Computational Physics, 477, p.111922.
  126. Title: Evaluation of finite difference based asynchronous partial differential equations solver for reacting flows
    Cite: Kumari, K., Cleary, E., Desai, S., Donzis, D.A., Chen, J.H. and Aditya, K., 2023. Evaluation of finite difference based asynchronous partial differential equations solver for reacting flows. Journal of Computational Physics, 477, p.111906.
  127. Shashank Kumar Ojha, Sankalpa Hazra, Surajit Bera, Sanat Kumar Gogoi, Prithwijit Mandal, Jyotirmay Maity, Andrei Gloskovskii, Christoph Schlueter, Smarajit Karmakar, Manish Jain, Sumilan Banerjee, Venkatraman Gopalan, and Srimanta Middey, Nature Communications 15, 3830 (2024).
  128. Mohit Kumar Jat, Priya Tiwari, Robin Bajaj, Ishita Shitut, Shinjan Mandal, Kenji Watanabe, Takashi Taniguchi, H. R. Krishnamurthy, Manish Jain, and Aveek Bid, Nature Communications 15, 2335 (2024).
  129. Prasanna, K. M. Usha, Manish Jain, and M. S. Hegde, Catalysis Letters 154, 868 (2024).
  130. Mohit Kumar Jat, Shubhankar Mishra, Harsimran Kaur Mann, Robin Bajaj, Kenji Watanabe, Takashi Taniguchi, H. R. Krishnamurthy, Manish Jain, and Aveek Bid, Nano Letters 24, 2203 (2024).
  131. Bhaskar Ghawri, Phanibhusan S Mahapatra, Manjari Garg, Shinjan Mandal, Aditya Jayaraman, Kenji Watanabe, Takashi Taniguchi, Manish Jain, U Chandni, and Arindam Ghosh, Physical Review B 109, 045436 (2024).
  132. Sudipta Kundu, Tomer Amit, HR Krishnamurthy, Manish Jain, and Sivan Refaely-Abramson, npj Computational Materials 9, 186 (2023).
  133. Mitta Divya, Nikhil Cherukupally, Sanat Kumar Gogoi, Jyoti Ranjan Pradhan, Sandeep Kumar Mondal, Manish Jain, Anatoliy Senyshyn, and Subho Dasgupta, Advanced Material Technologies 8, 2300256 (2023).
  134. Jeet Majumdar, Subhadeep Dasgupta, Soham Mandal, Mohd Moid, Manish Jain, and Prabal K. Maiti, The Journal of Chemical Physics 158, 034501 (2023).
  135. Bradford A. Barker, Jack Deslippe, Johannes Lischner, Manish Jain, Oleg V. Yazyev, David A. Strubbe, and Steven G. Louie, Physical Review B 106, 115127 (2022).
  136. Rahul Debnath, Shaili Sett, Sudipta Kundu, Rabindra Biswas, Varun Raghunathan, Manish Jain, Arindam Ghosh, and Akshay Singh, Physical Review B 106, 125409 (2022).
  137. Anjali Lalithambika, V Kranthi Kumar, Manish Jain, and Srinivasan Raghavan, Crystal Growth & Design 22, 4708 (2022).
  138. Soham Mandal, Indrajit Maity, Anindya Das, Manish Jain, and Prabal K. Maiti, Physical Chemistry Chemical Physics 24, 13860 (2022).
  139. Bhaskar Ghawri, Phanibhusan S Mahapatra, Manjari Garg, Shinjan Mandal, Saisab Bhowmik, Aditya Jayaraman, Radhika Soni, Kenji Watanabe, Takashi Taniguchi, H R Krishnamurthy, Manish Jain, Sumilan Banerjee, U Chandni, and Arindam Ghosh, Nature Communications 13, 1 (2022).
  140. Saismit Naik, Mit H. Naik, Indrajit Maity, and Manish Jain, Computer Physics Communications 271, 108184 (2022).
  141. Sudipta Kundu, Mit H. Naik, H. R. Krishnamurthy, and Manish Jain, Physical Review B 105, L081108 (2022).
  142. MICROSIM: A high performance phase-field solver based on CPU and GPU implementations
    Tanmay Dutta, Dasari Mohan, Saurav Shenoy, Nasir Attar, Abhikshek Kalokhe, Ajay Sagar, Swapnil Bhure, Swaroop .S. Pradhan, Jitendriya Praharaj, Subham Mridha,
    Anshika Kushwaha, Vaishali Shah, M. P. Gururajan, V. Venkatesh Shenoi, Gandham
    Phanikumar, Saswata Bhattacharyya, Abhik Choudhury (submitted to Computational Materials Science) preprint available at https://doi.org/10.48550/arXiv.2404.01035.
  143. Insights into effect of dopant site and dopant concentration on structural, electronic and optical properties of GaNbO4 and its implications on visible light photocatalytic behavior: an ab-initio study, Bhakti Kshirsagar, Ankosh Deshmukh, David Mascarenhas and
    Vaishali Shah (2024) (submitted and under review).
  144. Effect of grain-boundary character on segregation of vacancies: Thermodynamic aspects
    Shubham Mridha, Abhik Choudhury, S. Karthikeyan, Physical Review Materials (2023)
  145. Evaluating the parameter sensitivity and impact of hydrologic modeling decisions on flood simulations, Ashlin Ann Alexander, D. Nagesh Kumar, Wouter J.M. Knoben, and Martyn Clark, Advances in Water Resources, Elsevier, Vol. 181, 104560, November 2023, DOI: 10.1016/j.advwatres.2023.104560.
  146. A. Pal, S. J. Jaju and V. Kumaran, Defect interactions in a sheared lamellar mesophase, Soft Matter, 20, 1499-1522, 2024.
  147. A. Pal, S. J. Jaju and V. Kumaran, Effect of viscosity contrast on the dynamics of a sheared lamellar mesophase, J. Non-Newtonian Fluid Mech., 320, 105110, 2023.
  148. A. Pal, S. J. Jaju and V. Kumaran, The relationship between structure and rheology in a three-dimensional sheared lamellar mesophase, Soft Matter, 19, 5262-5287, 2023.
  149. C Cartes, E Tirapegui, R Pandit, and M Brachet, The Galerkin-truncated Burgers equation: Crossover from inviscid-thermalised to Kardar-Parisi-Zhang scaling, Phil. Trans. R. Soc. A 380: 20210090 (2022).
  150. A.K. Verma, R. Pandit, and M.E. Brachet, Rotating self-gravitating Bose-Einstein condensates with a crust: a minimal model for pulsar glitches, Physical Review Research 4 (1), 013026 (2022).
  151. M.K. Mulimani, S. Zimik, and R. Pandit, An in silico study of electrophysiological parameters that affect the spiral-wave frequency in mathematical models for cardiac tissue, Front. Phys. 9:819873 (2022).
  152. S.S.V. Kolluru, P. Sharma, and R. Pandit, Insights from a pseudospectral study of a potentially singular solution of the three-dimensional axisymmetric incompressible Euler equation, Physical Review E 105 (6), 065107 (2022).
  153. S. Bhattacharjee, E. Mortikov, A. Debolskiy, E. Kadantsev, R. Pandit, T. Vesala, G. Sahoo, Direct Numerical Simulation of a Turbulent Channel Flow with Forchheimer Drag, Boundary-Layer Meteorology 14 September (2022); https://doi.org/10.1007/s10546-022-00731-8.
  154. S.K. Yadav, H. Miura, and R. Pandit, Statistical Properties of three-dimensional Hall Magnetohydrodynamics Turbulence, Phys. Fluids 34, 095135 (2022); https://doi.org/10.1063/5.0107434.
  155. K.V. Rajany, A.R. Nayak, R. Majumder, and R. Pandit, Spiral-and scroll-wave dynamics in mathematical models for canine and human ventricular tissue with varying Potassium and Calcium currents, Physics Open 13 (2022) 100120; https://doi.org/10.1016/j.physo.2022.100120.
  156. K.R. Amin, R. Nagarajan, R. Pandit, and A. Bid, Multifractal conductance fluctuations in high-mobility graphene in the Integer Quantum Hall regime, Physical Review Letters 129, 186802 (2022) (Editor’s Suggestion; Featured in Physics).
  157. N Pal, R Ramadugu, P Perlekar, and R. Pandit, Ephemeral Antibubbles: Spatiotemporal Evolution from Direct Numerical Simulations, Physical Review Research 4, 043128 (2022).
  158. J. Gibbon, K.V. Kiran, N.B. Padhan, R. Pandit, An analytical and computational study of the incompressible Toner-Tu Equations, Physica D 444 (2023) 133594.[157]
  159. S. Shukla, A.K. Verma, V. Shukla, A. Bhatnagar, and R. Pandit, Inertial particles in superfluid turbulence: Coflow and counterflow Phys. Fluids 35, 015153 (2023); doi: 10.1063/5.0129767.
  160. K.V. Kiran, A. Gupta, A.K. Verma, and R. Pandit, Irreversibility in bacterial turbulence: Insights from the mean-bacterial-velocity model Physical Review Fluids 8 (2), 023102 (2023); DOI:https://doi.org/10.1103/PhysRevFluids.8.023102 .
  161. S. De, D. Mitra, and R. Pandit, Dynamic multiscaling in stochastically forced Burgers turbulence Scientific Reports 13 (1), 7151 (2023); DOI https://doi.org/10.1038/s41598-023-29056-3 .
  162. M.K. Mulimani, S. Zimik, J.K. Alageshan, and R. Pandit, Spiral-wave dynamics in excitable media: Insights from dynamic mode decomposition Communications in Nonlinear Science and Numerical Simulation, 107428 (2023); DOI https://doi.org/10.1016/j.cnsns.2023.107428.
  163. N.B. Padhan and R. Pandit, Activity-induced droplet propulsion and multifractality Physical Review Research 5 (3), L032013 (2023); DOI https://doi.org/10.1103/PhysRevResearch.5.L032013
  164. A.K. Verma, S. Shukla, V. Shukla, A. Basu, R. Pandit, Statistical properties of superfluid turbulence in from the Hall-Vinen-Bekharevich-Khalatnikov model Physical Review E 108 (4), 045103 (2023); DOI:https://doi.org/10.1103/PhysRevE.108.045103 .
  165. N.B. Padhan and R. Pandit, Unveiling the spatiotemporal evolution of liquid-lens coalescence: Self-similarity, vortex quadrupoles, and turbulence in a three-phase fluid system Physics of Fluids 35 (11) 112105 (2023); https://doi.org/10.1063/5.0172631 .
  166. M.K. Mulimani, S. Zimik, J.K. Alageshan, R. Majumder, A.R. Nayak, R. Pandit, An Overview of Spira land Scroll-Wave Dynamics in Mathematical Models for Cardiac Tissue Study of Arrhythmogenesis in Mathematical Models of Cardiac Tissue; invited Chapter in Heart Rate and Rhythm: Molecular Basis, Pharmacological Modulation and Clinical Implications, eds. O.N. Tripathi, T.A. Quinn, and U. Ravens (Springer Nature Switzerland AG 2023), Chapter 18, pp. 377-398 ; https://doi.org/10.1007/978-3-031-33588-4.
  167. V.K. Babu, J.K. Alageshan, and R. Pandit, Prediction of Spiral-Tip Trajectories via Pseudo-ECGs and LSTM Networks (Refereed Proceedings) 2023 Computing in Cardiology (CinC), Atlanta, GA, USA, 2023, pp. 1-4; doi:10.22489/CinC.2023.186.
  168. V.K. Babu, N. Roshan, and R. Pandit, Deep-Learning-Assisted Prediction of Neurological Recovery from Coma After Cardiac Arrest (Refereed Proceedings) 2023 Computing in Cardiology (CinC), Atlanta, GA, USA, 2023, pp. 1-4.
  169. S. Shukla, A.K. Verma, M.E. Brachet, and R. Pandit, Gravity- and temperature-driven phase transitions in a model for collapsed axionic condensates Phys. Rev. D 109, 063009 (2024); DOI: 10.1103/PhysRevD.109.063009.
  170. N.B. Padhan, K.V. Kiran, and R. Pandit, Novel turbulence and coarsening arrest in active-scalar fluids Soft Matter, (2024), 20, 3620; DOI: 10.1039/d4sm00163j.
  171. S. De, D. Mitra, and R. Pandit, Uncovering the multifractality of Lagrangian pair dispersion in shock-dominated turbulence Phys. Rev. Res. 6, L022032 (2024); DOI: 10.1103/PhysRevResearch.6.L022032. http://arxiv.org/abs/1412.0706 .
  172. Kalikar, S., Jain, C., Vasimuddin, M., Misra S. Accelerating minimap2 for long-read sequencing applications on modern CPUs. Nature Computational Science 2022 (Journal impact factor: 11.3).
  173. Satheesh, Kiran, and Gaurav Tomar. ”A device for sorting soft capsules in a microchannel flow.” Soft Matter 19.30 (2023): 5763-5771. Impact factor – 3.4
  174. Satheesh, Kiran, and Gaurav Tomar. ”Impact of elastic capsules on a solid wall.” The European Physical Journal Special Topics 232.6 (2023): 849-858. Impact factor – 2.8
  175. Kartick Ramakrishnan, Sai Krishna Kishore Nori, Seung-Cheol Lee, Gour P Das, Saadeep Bhattacharjee, and Phani Motamarri: Chemical Bonding in Large Systems Using Projected Population Analysis from Real-Space Density Functional Theory Calculations(J. Chem. Theory Comput. 2023, 19, 13, 4216–4231) (Impact Factor: 6.6).
  176. Emergent glassiness in the disorder-free Kitaev model: Density matrix renormalization group study on a one-dimensional ladder setting, K. B. Yogendra , Tanmoy Das and G. Baskaran, PHYSICAL REVIEW B 108, 165118 (2023)
  177. Unconventional Superconductivity at LaVO3/SrTiO3 Interfaces Soumyadip Halder, Mona Garg, Nikhlesh Singh Mehta, Anamika Kumari, Rajesh Sharma, Tanmoy Das, Suvankar Chakraverty, and Goutam Sheet, ACS Appl. Electron. Mater. 2022, 2022, 4, 12, 5859–5866
  178. Coexisting Charge-Ordered States with Distinct Driving Mechanisms in Monolayer VSe2 Rebekah Chua, Jans Henke, Surabhi Saha, Yuli Huang, Jian Gou, Xiaoyue He, Tanmoy Das, Jasper van Wezel, Anjan Soumyanarayanan, and Andrew T. S. Wee, ACS Nano 2022, 16, 1, 783–791
  179. Time-reversal symmetry breaking in frustrated superconductor Re2Hf Manasi Mandal, Anshu Kataria, Chandan Patra, D. Singh, P. K. Biswas, A. D. Hillier, Tanmoy Das, and R. P. Singh, Phys. Rev. B 105, 094513 (2022).
  180. Hierarchy of multi-order skyrmion phases in twisted magnetic bilayers S Ray, Tanmoy Das, Phys. Rev. B 104, 014410 (2021).
  181. Y. K. Negi, and N. Balakrishnan, “Tridiagonal and Block Tridiagonal Computed Sparse Preconditioners for Large Electrodynamic Electric Field Integral Equation (EFIE) Solution,” in IEEE Transactions on Antennas and Propagation, vol. 70, no. 6, pp. 4914-4919, June 2022 (IF-5.7)
  182. Y. K. Negi, and N. Balakrishnan, “Electro-Acoustic Scattering From a Pulsating Sphere,” in IEEE Journal on Multiscale and Multiphysics Computational Techniques, vol. 8, pp. 354-360, 2023 (IF-2.3).
  183. B. Nath, S. K. Behera, J. Kumar, A. Hemmerle, P. Fontaine, P. C. Ramamurthy, D. Roy Mahapatra, G. Hegde, ‘Understanding The Heterointerfaces in Perovskite Solar Cells via Hole Selective Layer Surface Functionalization’. Advanced Materials 35, 2307547 (2023). (Impact Factor – 29.4).
  184. Dey, S. et al. Polymeric jets throw light on the origin and nature of the forest of solar spicules. Nature Physics 18, 595–600 (2022).
  185. S. M. Pargaonkar, S. K. Mallick, Bijit Kumar Kalita, P. N. Vinayachandran, 2023, Submesoscale processes associated with the East India Coastal Current, J. Geophys. Res. – Oceans, under review, IF = 3.6
  186. B. K. Kalita, P. N. Vinayachandran, 2024, Bay of Bengal river plume response to a tropical cyclone in high-resolution numerical simulation, to be submitted in January 2024.
  187. P. N. Vinayachandran, C. P. Neema, P. Shinde, 2024, Sensitivity of ocean response to cyclones at different spatial resolution in MOM6, under preparation, to be submitted in March 2024.
  188. Kaushik, P. N. Vinayachandran, Satish Vadhiyar, 2023: “Strategies for Fast I/O Throughput in Large-scale Climate Modeling Applications” HIPC 30th IEEE International Conference on High Performance Computing, Data, and Analytics December 18-21, 2023, Goa, India.
  189. Kalita, B. K., and Vinayachandran, P. N. (2024), Upper Ocean Response to a Tropical Cyclonic in the Bay of Bengal Using Sub-mesoscale Permitting Numerical Simulation, “Ocean Sciences Meeting 2024”, American Geophysical Union, Oral Presentation, New Orleans, Louisiana, USA (18-23 Feb 2024).

Conference Publications

1. 1. Global gyrokinetic simulation of electrostatic microturbulent transport in ADITYA-U tokamak , Animesh Kuley, Tajinder Singh, Sarveshwar Sharma, Joydeep Ghosh, Abhijit Sen, Z. Lin, in Proceedings of the 29th International Conference on Plasma Physics and Controlled Nuclear Fusion Research (London, 2023) (International Atomic Energy Agency, Vienna, Austria, 2023). Paper IAEA-CN-316/AKULEY.
  2. https://link.springer.com/article/10.1134/S1063772923140172
  3. A.B.S. Thakur, J. Sukhatme and N. Harnik, Exploring Hadley circulations and eddies with varying
    SST gradients, International Union for Geodesy and Geophysics (IUGG), July 2023.
  4. A.B.S. Thakur, J. Sukhatme and N. Harnik, Exploring Hadley circulations and eddies with varying
    SST gradients, International Union for Geodesy and Geophysics (IUGG), July 2023.
  5. A.B.S. Thakur, J. Sukhatme and N. Harnik, Investigating the Hadley Cell and eddies with varying sea surface temperature gradients, EGU General Assembly, May 2023.
  6. Shinto Roose and G. Bala, 2022: Quantification of Tropical Monsoon Precipitation Changes in terms of Interhemispheric Differences in Stratospheric Sulfate Aerosol Optical Depth, AGU Fall Meeting, Chicago, 12-16 December 2022.
  7. Jayakrishnan, K.U., and G. Bala, 2022: Comparison of the Effectiveness of Afforestation and Reduced Fossil Fuel Use for Climate Mitigation, AGU Fall Meeting, Chicago, 12-16 December 2022.
  8. Harpreet Kaur, G. Bala, and A Seshadri, 2022: Dependence of climate feedbacks on the latitudinal distribution of radiative forcing, AGU Fall Meeting, Chicago, 12-16 December 2022.
  9. Thomas, TM, VV Srinivas, and G. Bala, 2022; Change in characteristics of Monsoon low pressure systems under a warming climate, EGU General Assembly, Vienna, Austria, 23-27 May 2022.
  10. Tresa Mary Thomas, Lei Duan, G Bala and Ken Caldeira, 2023, Exploring climate response to contrail-induced cirrus using climate model simulations with stylized aerosol forcing, AGU Fall Meeting, San Francisco, 11-15 December 2023.
  11. Anu Xavier, G. Bala, 2023: Quantifying Tropical monsoon precipitation sensitivity in terms of stratospheric sulfate aerosol optical depth: A climate model study, AGU Fall Meeting, San Francisco, 11-15 December 2023.
  12. KU Jayakrishnan, G. Bala, 2023: Quantifying the climate and carbon cycle response to negative CO2 emissions over multi-centennial timescales, Asia Oceania Geosciences Society, Singapore, 30 July to 3 August 2023.
  13. Harpreet Kaur, G Bala, A Seshadri, 2023: Why is climate sensitivity to polar radiative forcings larger than to tropical radiative forcings, European Geophysical Union Meeting, 23-28 April, 2023, Vienna.
  14. KU Jayakrishnan, G Bala, 2023: A model-based estimate of the climate and carbon cycle response to negative CO2 emissions over multi-centennial timescales, European Geophysical Union Meeting, 23-28 April, 2023, Vienna.
  15. Thejna Tharammal, G Bala, Jesse Nusbaumer, and Andre Paul, 2023: Effects of glacial conditions on the circulation and water vapor sources of Indian monsoon precipitation, European Geophysical Union Meeting, 23-28 April, 2023, Vienna.
  16. Gaddam, N., Wadhwa, A., Likhitha P, and Mujumdar, P. P. (2022) WRF- SWMM Coupled Model Performance Assessment with LCZ Classifications, American Geophysical Union (AGU) Virtual Fall Meeting, December 12-16, Chicago, USA.
  17. Kishan Rastogi, N., Wadhwa, A., and Mujumdar, P. P. (2023) Impact of Climate Change on Non-stationary IDF Curves for Urban Areas, European Geosciences Union (EGU) General Assembly, April 23-28, Vienna, Austria.
  18. Harini, V., Wadhwa, A., and Mujumdar, P. P. (2023) Impact of Spatio-Temporal Disaggregation of Rainfall on Hydrological Modelling, European Geosciences Union (EGU) General Assembly, April 23-28, Vienna, Austria.
  19. Gaddam, N., Wadhwa, A., Pentakota, L., Reghunath, G., and Mujumdar, P. P. (2023) Integration of the WRF Model with Fine-Scale Land Use Data to Simulate Extreme Rainfall Events, European Geosciences Union (EGU) General Assembly, April 23-28, Vienna, Austria.
  20. Gaddam, N., Nruthya K, Wadhwa, A., Pentakota, L., Mujumdar, P.P. (2023) High-Resolution Urban Rainfall and Flood Forecasts Using Improved Landuse Datasets in a Coupled Hydro met Model, AGU Meeting, San Francisco, 11-15 December 2023.
  21. Karthika K, Likhitha P, Nruthya K, Nagaraju Gaddam, Ananthula Rishika, Pradeep P. Mujumdar, and Rajarshi Das Bhowmik (2024) A Qualitative and Quantitative Evaluation of the WRF Model Simulations for High Resolution Urban Rainfall Forecasting, European Geosciences Union (EGU) General Assembly, April 14-19, Vienna, Austria EGU24-14385
  22. The dipole–multipole transition in planetary dynamos, EGU General Assembly 2023, Vienna & Online, https://doi.org/10.5194/egusphere-egu23-15288.
  23. Vempati C., Thazhathattil, V., Das, R. and Hemchandra, S. Identifying noise sources in a supersonic jet using information flux methods. In 30th AIAA/CEAS Aeroacoustics conference, 2024, paper #AIAA 2024-3259.
  24. Thazhathattil, V, Gupta, S. and Hemchandra, S. Identification of wavemaker region in swirling flows using complex network analysis. In AIAA SCITECH Forum, 2024, paper #AIAA 2024-1360.
  25. Gupta, S., Datta, A., Boxx, I. and Hemchandra, S., “Precessing vortex core suppression in a swirl stabilized combustor with hydrogen addition”, ASME Turboexpo 2023, Boston, MA, USA, GT2023-100617.
  26. Gupta, S., Shanbhogue, S., Ghoniem, A., & Hemchandra, S. (2023). Suppression and intermittency of precessing vortex core oscillations in a swirl nozzle. In AIAA SCITECH 2023 Forum, AIAA 2023-1061.
  27. Vempati, C., Hemchandra, S. and Samanta, A., “The role of coherent structures inside a subsonic jet nozzle on the radiated sound”, AIAA SciTech forum, 2023, paper #AIAA 2023-1544.
  28. Vempati, C., Hemchandra, S. and Samanta, A., “The influence of nozzle-exit boundary layer state of evolution and radiation of wavepackets in subsonic jets”, 28th AIAA/CEAS aeroacoustics conference, 2022, paper #AIAA 2022-3068
  29. Prabhu R Nott, “Microstructure-Based Continuum Models for Static and Flowing Granular Materials”, Gordon Research Conference on Granular Matter, Stonehill College, USA (2022).
  30. Prabhu R Nott, GRMA Webinar Series: Continuum models for granular statics and flow (2022)
  31. First- principles Investigation of The Solid-Solid Interface Energy of bcc Ti/hcp Ti,
    Ankosh D. Deshmukh, Arjun R. Varma, M. P. Gururajan and Vaishali Shah, AIP Conf.
    Proc. 2995, 020080 (2024) https://doi.org/10.1063/5.0178846.
  32. Ab-initio Simulations of Ni and Ni0.5Cu0.5 Generalized Stacking Fault Energies,
    Abhishek Kumbhar, Ankosh D. Deshmukh, Arjun R. Varma, M. P. Gururajan and
    Vaishali Shah, AIP Conf. Proc. 2995, 020093 (2024) https://doi.org/10.1063/5.0178346.
  33. Bhure, S., Nalajala, D. & Choudhury, A. Toward DS/SX Ni-Based Superalloy Components Using L-DED: A Multi-scale Modeling and Experimental Approach. Trans Indian Inst Met (2023). https://doi.org/10.1007/s12666-023-03173-z.
  34. Near single-crystalline CMSX-4 superalloy builds with laser-directed energy deposition (L-DED) using model-informed experiments
    S.Bhure, D. Nalajala, Abhik Choudhury (SUPERALLOYS 2024 proceedings).
  35. Samyak Jain, Sravanti A., Pawan, Priyam Dey and R. Venkatesh Babu, “DART: Diversify-Aggregate-Repeat Training Improves Generalization of Neural Networks”, in CVPR 2023.
  36. D Somani, V Sesha Sai, N Shende, N Munikrishna, N Balakrishnan, ON Ramesh. RANS Predictions of Transonic Shock-Induced Flow Separation over Sandia Axisymmetric Hump, 57th 3AF International Conference on Applied Aerodynamics 29 — 31 March 2023, Bordeaux – France.
  37. D Somani, N Shende, N Munikrishna, MV Sesha Sai, N Balakrishnan, ON Ramesh. Computational Predictions of Transonic Shock-Induced Flow Separation over Sandia Axisymmetric Hump, Symposium on Applied Aerodynamics and Design of Aerospace Vehicle (SAROD 2022) December 15 -17, 2022, Hyderabad, India.
  38. Bhat A, Chadalavada S M, Jammula N, Jain C., Simmhan Y. Lossless compression of petabyte-scale sequencing data. IEEE International Conference on High Performance Computing, Data, and Analytics, HiPC 2023 (Acceptance rate: 24%)
  39. Chandra, G., & Jain, C. Sequence to graph alignment using gap-sensitive co-linear chaining. In International Conference on Research in Computational Molecular Biology RECOMB 2023 (Acceptance rate: 20%)
  40. Chandra, G., & Jain, C. Haplotype-aware sequence to graph alignment. In International Conference on Research in Computational Molecular Biology RECOMB 2024 (Acceptance rate: 16%).
  41. Animesh Baranawal and Yogesh Simmhan, Optimizing the Interval-centric Distributed Computing Model for Temporal Graph Algorithms, European Conference on Computer Systems (EuroSys), 2022

Workshops

1. 1. G. Bala, 2023: How do aerosols affect Indian Monsoon rainfall, 1st INDIAN INTERNATIONAL CONFERENCE ON WATER QUALITY MANAGEMENT IICWQM 2023, Indian Institute of Science, 6-8 December 2023.
  2. G. Bala, 2023: Should We Engineer the Sky to Reverse Climate Change? National Conference on “Climate Resilience and Sustainable Development”, Karnataka Science and Technology Academy (KSTA Bengaluru, 22-24 November 2023
  3. Datta A., Hemchandra, S. Explicit filtering LES of turbulent lifted jet flames with a multi-regime combustion model, International conference on numerical combustion, 2024, ICNC 2024-1214

Publication that used SahasraT (Cray XC-40)

2021

Krishnamohan, KS, Angshuman Modak, G. Bala, 2021: Effects of local and remote black carbon aerosols on summer monsoon precipitation over India, Environmental Research Communications, https://doi.org/10.1088/2515-7620/ac18d1

2020

Muthichur, N. P., Hemchandra, S., Harikrishna, T. and Samanta A., ” Sources of Sound and its Radiation from Twin Turbulent Jets”, accepted at the AIAA Scitech forum, 2020, Orlando, F
Muthichur, N., Harikrishna, T., Hemchandra, S. and Samanta, A., “Sources of Sound and its Radiation from Twin Turbulent Jets”, AIAA aerospace science and technology forum, 2020, AIAA paper# 2020-1245.
Datta, A., Mathew, J., and Hemchandra, S., “The explicit filtering method for large eddy simulations of a turbulent premixed flame”, submitted to the International symposium on combustion, 2020 (under review)
Dsouza, P., & Nott, P. (2020). A non-local constitutive model for slow granular flow that incorporates dilatancy. Journal of Fluid Mechanics, 888, R3. doi:10.1017/jfm.2020.62.
J. Paul, A. Ghosh, Evolution of cratons through the ages: A time-dependent study, Earth & Planetary Science Letters, 531, https://doi.org/10.1016/j.epsl.2019.115962, 2020
Anisotropic shortening in the wavelength of electrical waves promotes onset of electrical turbulence in cardiac tissue: an in silico study, S. Zimik, and R. Majumder, accepted for publication in PLOS ONE (2020).
Thejna Tharammal, G. Bala, André Paul, David Noone, Astrid Contreras-Rosales, Kaustubh Thirumalai, 2020: Evolution of Asian monsoon and stable water isotope ratios during the Holocene: Isotope-enabled climate model simulations and proxy data comparisons, Quaternary Science Reviews, https://doi.org/10.1016/j.quascirev.2020.106743
Krishnamohan, KS, G. Bala, Long Cao, Lei Duan and Ken Caldiera, 2020: The climatic effects of hygroscopic growth of sulfate aerosols in the stratosphere, Earth’s Future, https://doi.org/10.1029/2019EF001326

2019

R. Mandal, P. J. Bhuyan, P. Chaudhury, C. Dasgupta and M. Rao (2019), Extreme active matter at high densities, submitted to Nature Physics.
P. J. Bhuyan, R. Mandal, P. Chaudhury, A. Dhar and C. Dasgupta (2019), Aging effects on thermal conductivity of glass-forming liquids, submitted to Physical Review E.
Anil Kumar Sahoo, Biman Bagchi and Prabal K. Maiti, Unfolding Dynamics of Ubiquitin from Constant Force MD Simulation: Entropy-Enthalpy Interplay Shapes the Free Energy Landscape, J. Phys. Chem. B, 2019 (just accepted manuscript).
J. Paul, A. Ghosh, C. P. Conrad, Traction and strain-rate at the base of the lithosphere: An insight into cratonic survival, Geophysical Journal International, 217, pp 1024–1033, 2019.
Sayan Das, Suneesh Meledath Valiyaveettil, Kuei-Hsien Chen, Satyam Suwas, Ramesh Chandra Mallik“Thermoelectric properties of Pb and Na dual doped BiCuSeO”, AIP Adv. 9, 015025 (2019).
Kinetic particle simulations in a global toroidal geometry, S. De, T. Singh, A. Kuley, J. Bao, Z. Lin, G. Y. Sun, S. Sharma, A. Sen, Phys. Plasmas 26, 082507 (2019).
A Das, R K Shukla and R. N. Govardhan, “Foil locomotion through non-sinusoidal pitching motion”, Journal of Fluids and Structures, 89 (2019), 191-202.
R. Mohapatra, P. Sharma , “Turbulence in the intracluster medium: simulations, observables, and thermodynamics,” 2019, Monthly Notices of the Royal Astronomical Society, Volume 484, Issue 4, . p.4881-4896.
P. Dhang, P. Sharma, “3D global simulations of RIAFs: convergence, effects of azimuthal extent, and dynamo,” 2019, Monthly Notices of the Royal Astronomical Society, Volume 482, Issue 1, p.848-869
Mukherjee, A., Muthichur, N., More, C., Gupta, S. and Hemchandra, S., “The role of the centerbody wake on the precessing vortex core dynamics of a swirl nozzle”, Journal of engineering in gas turbines and power, to appear.
Rohit Singhal, S. Ravichandran, Sourabh S. Diwan and Garry L. Brown, Reynolds stress gradient and vorticity fluxes in axisymmetric turbulent jet and plume, The 16th Asian Congress of Fluid Mechanics, 13-17 December 2019, JNCASR Jakkur Bengaluru, India.
Anwesha Bhowmik, Sathish Vadhiyar: HyDetect: A Hybrid CPU-GPU Algorithm for Community Detection. HiPC 2019: 2-11.
Udit Gupta, Sathish Vadhiyar: Fast and Accurate Learning of Knowledge Graph Embeddings at Scale. HiPC 2019: 173-182.
J. Paul*, A. Ghosh, C. P. Conrad, Traction and strain-rate at the base of the lithosphere: An insight into cratonic survival, Geophysical Journal International, 217, p. 1024-1033, 2019.
Sahoo and B. Sreenivasan, Convection in a rapidly rotating cylindrical annulus with laterally varying boundary heat flux, Journal of Fluid Mechanics, v883, A1, 2019. doi:10.1017/jfm.2019.803.
Designing M-bond (X-M··· Y, M = transition metal): σ-hole and radial density distribution. J. Joy, E.D. Jemmis. J. Chem. Sci. 131 (2019) 1-8.
Organoaluminum cations for carbonyl activation. R. Kannan, R. Chambenahalli, S. Kumar, A. Krishna, A.P. Andrews, E.D. Jemmis, A. Venugopal. Chem. Commun. 55 (2019) 14629-14632.
Stabilization of Classical [B2H5]-: Structure and Bonding of [(Cp*Ta)2(B2H5)(μ-H)L2] (Cp*=η5-C5Me5; L=SCH2S). K. Saha, S. Ghorai, S. Kar, S. Saha, R. Halder, B. Raghavendra, E. D. Jemmis, S. Ghosh. Angew. Chem. Int. Ed. 58 (2019) 17684-17689.
Isolation of base stabilized fluoroborylene and its radical cation. S.K. Sarkar, M.M. Siddiqui, S. Kundu, M. Ghosh, J. Kretsch, P. Stollberg, R. Herbst-Irmer, D. Stalke, A.C. Stückl, B. Schwederski, W. Kaim, S. Ghorai, E.D. Jemmis, H.W. Roesky. Dalt. Trans. 48 (2019) 8551-8555.
A Dicationic Bismuth(III) Lewis Acid: Catalytic Hydrosilylation of Olefins. S. Balasubramaniam, S. Kumar, A.P. Andrews, B. Varghese, E.D. Jemmis, A. Venugopal Eur. J. Inorg. Chem. 2019 (2019) 3265-3269.
A theoretical analysis of the structure and properties of B26H30 isomers: Consequences to the laser and semiconductor doping capabilities of large borane clusters. Macháček, Jan, Antonio Francés-Monerris, Naiwrit Karmodak, Daniel Roca-Sanjuán, Jindřich Fanfrlík, Michael GS Londesborough, Drahommír Hnyk, and Eluvathingal D. Jemmis. Phys. Chem. Chem. Phys. 21 (2019) 12916-12923.
Overlap of Radial Dangling Orbitals Controls the Relative Stabilities of Polyhedral BnHn-x Isomers (n= 5-12, x = 0 to n – 1). N. Karmodak, R. Chaliha, E.D. Jemmis. Inorg. Chem. 58 (2019) 3627-3634.
Noninvasive Subsurface Electrical Probe for Encapsulated Layers in van der Waals Heterostructures,M. Pandey, R. Soni, A. Mathur, A. Singh, A. K. Singh, S. Raghavan, and U. Chandni, Rev. A, 12, 064032, (2019).
Revealing carbon mediated luminescence centers with enhanced lifetime in porous alumina,S. Bhowmick, S. Pal, A. Singh, M.Gupta, D. M. Phase, A. K. Singh, A. Kanjilal, Appl. Phys. 126, 164904, (2019).
Topological Phases in Hydrogenated Group 13 Monolayers, R. K. Barik, R. Kumar, A. K. Singh, Phys. Chem. C, 123, 42, 25985-25990, (2019).
Critical Sublattice Symmetry Breaking: A Universal Criterion for Dirac Cone Splitting, R. Kumar, D. Das, E. Munoz, A. K. Singh, Phys. Chem. C, 123, 37, 23082-23088, (2019).
Rattling-Induced Ultra-low Thermal Conductivity Leading to Exceptional Thermoelectric Performance in AgIn5S8, R. Juneja, A. K. Singh, , ACS Appl. Mater. & Interfaces, 11, 37, 33894-33900, (2019).
Coupling High-throughput Property Map to Machine Learning for Predicting Lattice Thermal Conductivity, R. Juneja, G. Yumnam, S. Satsangi, A. K. Singh, Chem. Mater., 31, 14, 5145-5151, (2019).
Structure-dependent electrical and magnetic properties of iron oxide composites, N. Lertcumfu, F. N. Sayed, S. Shirodkar, S. Radhakrishnana, A. Mishra, G. Rujijanagul, A. K. Singh, B. I. Yakobson, C. S. Tiwary, P. M. Ajayan, physica status solidi (a), 216, 16, 1801004, (2019).
Magnetism in two dimensional materials beyond Graphene, N. Sethulakshmi A. Mishra, P M Ajayan, Y. Kawazoe, A. K. Roy, A. K. Singh, C. S.Tiwary, Today, 27, 107-122, (2019).
Thermal Conductivity Enhancement in MoS2 under Extreme Strain, X. Meng, T. Pandey, J. Jeong, S. Fu, J. Yang, K. Chen, A. Singh, F. He, X. Xu, J. Zhou, W-P Hsieh, A. K. Singh, J-F Lin, Y. Wang, Phys. Rev. Lett.,122, 155901, (2019).
Origin of Ultralow Thermal Conductivity in n-Type Cubic Bulk AgBiS2: Soft Ag Vibrations and Local Structural Distortion Induced by the Bi 6s2 Lone Pair, E. Rathore, R. Juneja, S. P. Culver, N. Minafra, A. K. Singh, W. G. Zeier, and K. Biswas, Chem. Mater. 31, 6, 2106-2113, (2019).
Recent advances in MXenes: From fundamentals to applications, M. Khazaei, A. Mishra, N. S. Venkataramanan, A. K. Singh and S. Yunoki, Current Opinion in Solid State & Materials Science,23, 3, 164-178, (2019).
Origin of n-type conductivity of monolayer MoS2 , A. Singh and A. K. Singh, Rev. B: Rapid Comm.,99, 121201(R), (2019).
Accelerated Data-driven Accurate Positioning of the Band-edges of MXenes, A. Mishra, S. Satsangi, A. C. Rajan, H. Mizuseki, K. R. Lee and A. K. Singh, J. Phys. Chem. Lett.,10, 780, (2019).
Morphology controlled synthesis of low bandgap SnSe2 with high photodetectivity, R. K. Rai, S. Islam, A. Roy, G. Agrawal, A. K. Singh, A. Ghosh and N. Ravishankar, Nanoscale, 11, 870, (2019).
Amine Functionalized Zirconium Metal-Organic Framework as an Effective Chemiresistive Sensor for Acidic Gases, M. E. DMello, N. Sundaram, A. Singh, A. K. Singh and S. B. Kalidindi, Commun.55, 349, (2019)
A first-passage-time problem for tracers in homogeneous and isotropic fluid turbulence, AK Verma, A Bhatnagar, D Mitra, R Pandit arXiv preprint arXiv:2001.01260
The formation of compact objects at finite temperatures in a dark-matter-candidate self-gravitating bosonic system, AK Verma, R Pandit, ME Brachet arXiv preprint arXiv:1912.10172
Path-planning microswimmers can swim efficiently in turbulent flows, JK Alageshan, AK Verma, J Bec, R Pandit, arXiv preprint arXiv:1910.01728
Detection and Termination of Broken-Spiral-Waves in Mathematical Models for Cardiac Tissue: A Deep-Learning Approach MK Mulimani, JK Alageshan, R Pandit, 2019 Computing in Cardiology (CinC), Page 1-Page 4
The one-dimensional Kardar-Parisi-Zhang and Kuramoto-Sivashinsky universality class: limit distributions, D Roy, R Pandit, arXiv preprint arXiv:1908.06007
Two-dimensional magnetohydrodynamic turbulence with large and small energy-injection length scales, D Banerjee, R Pandit, Physics of Fluids 31 (6), 065111
Transport, multifractality, and the breakdown of single-parameter scaling at the localization transition in quasiperiodic systems, J Sutradhar, S Mukerjee, R Pandit, S Banerjee, Physical Review B 99 (22), 224204
Deep-learning-assisted detection and termination of spiral-and broken-spiral waves in mathematical models for cardiac tissue, MK Mulimani, JK Alageshan, R Pandit, arXiv preprint arXiv:1905.06547
The Statistical Properties of Superfluid Turbulence in He from the Hall-Vinen-Bekharevich-Khalatnikov Model, AK Verma, V Shukla, A Basu, R Pandit
Krishnamohan, KS, G. Bala, Long Cao, Lei Duan and Ken Caldiera, 2019: Climate System Response to Stratospheric Sulfate Aerosols: Sensitivity to Altitude of Aerosol Layer, Earth System Dynamics, https://doi.org/10.5194/esd-10-885-2019

2018

Praveen Kumar B., N. Balakrishnan, Prediction of Longitudinal Dynamic Derivatives for TransCruiser Aircraft from Unsteady RANS Computations, Symposium on Applied Aerodynamics and Design of Aerospace Vehicles, 28 November – 1 December, 2018, Royal Orchid Resort & Convention Center, Bangalore, India.
Navneet A Gopinath, Munikrishna N, Nikhil V Shende, N. Balakrishnan, High lift JAXA Standard Model (JSM) flow prediction using CFD solver HiFUN, Symposium on Applied Aerodynamics and Design of Aerospace Vehicles, 28 November – 1 December, 2018, Royal Orchid Resort & Convention Center, Bangalore, India.
Mohamed Yousuf, N. Balakrishnan, Residual based mesh adaptation for Meshless LSFD-U solver, AIAA Journal, https://doi.org/10.2514/1.J057633.
Rintu Panja, Sathish Vadhiyar. A Multi-Node Multi-Device Parallel Boruvka’s MST Algorithm. In the proceedings of the International Conference on Parallel Processing (ICPP), August 2018, Eugene, USA.
Arnab Kabiraj and Santanu Mahapatra, “High-throughput first-principles-calculations based estimation of lithium ion storage in monolayer rhenium disulfide” Communications Chemistry, Nature Publishing Group (NPG), 2018.
Joy Jyothish, E. Akhil and E. D. Jemmis, Halogen bond shortens and strengthens the bridge bond of [1.1.1]propellane and the open form of [2.2.2]propellane. Phys. Chem. Chem. Phys., DOI: 10.1039/c8cp05125a (2018).
Naiwrit Karmodak, E. D. Jemmis, Metal Templates and Boron Sources Controlling Borophene Structures: An Ab Initio Study, J. Phys. Chem. C, 122, 2268-2274 (2018).
Sagar Ghorai, E. D. Jemmis, B-B coupling and B-B catenation: Computational study of the structure and reactions of metal-bis(borylene) complexes. Chem. Eur. J., DOI: 10.1002/chem.201804599 (2018).
S. Marutheeswaran and E. D. Jemmis, Adamantane-Derived Carbon Nanothreads: High Structural Stability and Mechanical Strength, J. Phys. Chem. C, 2018, 122 (14), pp 7945-7950.
Sourav Ghosh, Punarbasu Roy, Naiwrit Karmodak, E. D. Jemmis, Govindasamy Mugesh, Nanoisozymes: Crystal Facet-Dependent Enzyme Mimetic Activity of V2O5 Nanomaterials, Angew. Chem. Int.Ed. 130, 4600-4605 (2018).
A. Ramaraj, K. Hari Krishna Reddy, Helena Keil, Dietmar Stalke, Eluvathingal D. Jemmis, and Balaji R. Jagirdar, Approaches to Sigma-complexes via Displacement of Agostic Interactions: an Experimental and Theoretical Investigation, Organometallics, 36, 2736-2745 (2017). Shyama Ramakrishnan, E. D. Jemmis, Origin of beta-agostic interaction in d0-transition metal alkyl complexes: Influence of ligands, J. Organomet. Chem., 865, 37-44 (2018).
Bijan Mondal, Ranjit Bag, Sagar Ghorai, K Bakthavachalam, E. D. Jemmis, Sundargopal Ghosh, Synthesis, Structure, Bonding and Reactivity of Metal Complexes comprising Diborane(4) and Diborene(2): [{Cp*Mo(CO)2}2{µ-?n2:n2-B2H4}] and [{Cp*M(CO)2}2B2H2M(CO)4], M=Mo,W. Angew. Chem. Int.Ed. , 57, 8079-8083 (2018).
B. Bhadak, R. Sankarasubramanian, A. Choudhury, Metall and Mat Trans A (2018), 49:57055726., Phase eld modeling of equilibrium shapes of the precipitate under infuence of the coherency stresses.
S. Khanna, A.S. Kiran, A. Choudhury, Seventh International Conference on Solidi cation Science and Processing (ICSSP-2018).
F. Kaka, P.C. Ramamurthy, A. Choudhury, International Conference on Emerging Electronics (ICEE), IEEE-2018.
Kumar Gayatri, Richa Mudgal, Narayanaswamy Srinivasan, and Sankaran Sandhya. “Use of designed sequences in protein structure recognition.” Biology direct 13, no. 1 (2018): 8.
High Thermoelectric Figure of Merit via Tunable Valley Convergence Coupled Low Thermal Conductivity in A^IIB^IVC^V₂ Chalcopyrites, M. Mukherjee, G. Yumnam, and Abhishek K. Singh, J. Phys. Chem. C 122, 51, 29150 (2018)
Amine Functionalized Zirconium Metal-Organic Framework as an Effective Chemiresistive Sensor for Acidic Gases, M. E. DMello, N. Sundaram, A. Singh, Abhishek K. Singh and S. B. Kalidindi, Chem. Commun., 2019,55, 349-352
Engineering Defect Transition-Levels through van der Waals Heterostructure, A. Singh, A. Manjanath and Abhishek K. Singh, J. Phys. Chem. C 122, 24475 (2018)
Synergistic Core-shell Interactions Enable Ultra-low Overpotentials for Enhanced CO₂ Electro-reduction Activity, R. Ahmad and Abhishek K. Singh, J. Mater. Chem. A 6, 21120 (2018)
Multiple Triple-Point Fermions in Heusler Compounds, R. K. Barik, R. L. Shinde, and Abhishek K. Singh, J. Phys. Cond. Mat. 30, 375702 (2018)
Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene, R. Shinde, and Abhishek K. Singh, J. Phys. Chem. C 122, 19146 (2018)
Machine-Learning-Assisted Accurate Band Gap Predictions of Functionalized MXene, A. C. Rajan, A. Mishra, S. Satsangi, R. Vaish, H. Mizuseki, K. R. Lee and Abhishek K. Singh, Chem. Mater. 30, 4031 (2018)
Pressure-Induced Topological Phase Transitions in CdGeSb₂ and CdSnSb₂, R. Juneja, R. Shinde, and Abhishek K. Singh, J. Phys. Chem. Lett. 9, 2202 (2018)
Structural, Vibrational, and Electronic Topological Transitions of Bi_1.5Sb_0.5Te_1.8Se_1.2 under Pressure, J. S. Kim, R. Juneja, N. P. Salke, W. Palosz, V. Swaminathan, S. Trivedi, and Abhishek K. Singh, D. Akinwande and J. Lin, J. Appl. Phys. 123, 115903 (2018)
Interplay of Structural and Bonding Characters in Thermal Conductivity and Born-Effective Charge of Transition Metal Di chalcogenides, G. Yamnam, T. Pandey, and Abhishek K. Singh, J. Phys. Chem. C 122, 2521 (2018)
C₂N/WS₂ Van der Waals Type-II Heterostructure as a Promising Water Splitting Photocatalyst, R. Kumar, D. Das, and Abhishek K. Singh, J. Catal. 359, 143 (2018)
Origami inspired Three-Dimensional Interconnected Molybdenum Carbide Nanoflakes, R. Koizumi, S. Ozden, A. Samanta, A. P. Alves, A. Mishra, G. Ye, G. G. Silva, R. Vajtai, Abhishek K. Singh, C. S. Tiwary, and P. M. Ajayan, Adv. Mater. Interfaces, 1701113 (2018)
Atomically thin gallium layers from solid-melt exfoliation, V. Kochat*, A. Samanta*, Y. Zhang, S. Bhowmick, P. Manimunda, S. A. S. Asif, A. Stender, R. Vajtai, Abhishek K. Singh, C. S. Tiwary, P. M. Ajayan, Science Advances, 4, e1701373 (2018)
A Non-van der Waals Two-Dimensional Material from Natural Titanium Mineral Ore Ilmenite, A. P. Balan, S. Radhakrishnan, R. Kumar, R. Neupane, S. K. Sinha, L. Deng, C. A. de los Reyes, A. Apte, B. M. Rao, M. Paulose, R. Vajtai, C. W. Chu, G. Costin, A. A. Martí, O. K. Varghese, Abhishek K. Singh, C. S. Tiwary, M. R. Anantharaman, and P. M. Ajayan, Chem. Mater., 30, 5923 (2018)
An Insight into the Phase Transformation of WS₂ upon Fluorination, S. Radhakrishnan, D. Das, L. Deng, P. M. Sudeep, G. Colas, C. de los Reyes, S. Yazdi, C.-W. Chu, A. A. Martí, C. S. Tiwary, T. Filleter, Abhishek K. Singh, and P. M. Ajayan, Adv. Mater., 1803366 (2018)
Elemental site occupancy in the L1₂A₃B ordered intermetallic phase in Co-based superalloys and its influence on the microstructure, P. Pandey, S. K. Makineni, A. Samanta, A. Sharma, S. M. Das, B. Nithin, C. Srivastava, Abhishek K. Singh, D. Raabe, B. Gault, and K. Chattopadhyaya, Acta Materialia, 140, 163 (2018)
Morphology controlled synthesis of low bandgap SnSe₂ with high photodetectivity, R. K. Rai, S. Islam, A. Roy, G. Agrawal, Abhishek K. Singh, A. Ghosh and N. Ravishankar, Nanoscale 2018, In Press
S.K. Nandi, R. Mandal, P.J. Bhuyan, C. Dasgupta, M. Rao, and N.S. Gov (2018), A random first-order transition theory for an active glass, Proceedings of the National Academy of Sciences USA, vol. 115, 7688-7693.
Mit H. Naik and Manish Jain, Physical Review Letters, 121, 266401 (2018).
Mit H. Naik and Manish Jain, Physical Review Materials, 2, 084002 (2018).
Indrajit Maity, Prabal K. Maiti, and Manish Jain, Physical Review B, 97, 161406(R) (2018).
Mit H. Naik and Manish Jain, Computer Physics Communications, 226, 114 (2018).
Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee, and Manish Jain, Computer Physics Communications, 233, 261 (2018).
[8] K. S. Vasu, Debabrata Pramanik, Sudipta Kundu, Sridevi S., N. Jayaraman, Manish Jain, Prabal K. Maiti, and A. K. Sood, Journal of Materials Chemistry C, 6, 6483 (2018).
1. S. Kanchi, M. Gosika, K. G. Ayappa, P. K. Maiti, Dendrimer Interactions with Lipid Bilayer: Comparison of Force Field and Effect of Implicit vs Explicit Solvation, J. Chem. Theory Comput., 2018, 14 (7), pp 3825–3839.
Thejna, T., G. Bala, N.Devaraju and R. Nemani, 2018: Potential roles of CO₂ fertilization, climate warming, nitrogen deposition and land use and land cover change on the global terrestrial carbon uptake in the 21^st century, Climate Dynamics, https://doi.org/10.1007/s00382-018-4388-8
Muthyala, R., G. Bala, and A. Nalam, 2018: Regional scale analysis of climate extremes in an SRM geoengineering simulation, Part 1: Precipitation Extremes, Current Science, 114 (5), 1024-1035
Muthyala, R., G. Bala, A. Nalam, 2018: Regional scale analysis of climate extremes in an SRM geoengineering simulation, Part 2: Temperature Extremes, Current Science, 114 (5), 1036-1045
Modak, A., G. Bala, K. Caldeira, and L. Cao, 2018: Does shortwave absorption by Methane influence its effectiveness? Climate Dynamics, https://doi.org/10.1007/s00382-018-4102-x
Sahil Tippireddy, Raju Chetty, Mit H. Naik, Manish Jain, Kamanio Chattopadhyay, Ramesh Chandra Mallik, “Electronic and thermoelectric properties of transition metal substituted tetrahedrite”, J. Phys. Chem. C, 122, 8735 (2018).
Sahil Tippireddy, Raju Chetty, Krushna Kumari Raut, Prashanta K. Mukherjee, Mit H. Naik, R. Nath, Manish Jain, Krzysztof Wojciechowski, Ramesh Chandra Mallik, “Electronic and thermoelectric properties of Zn and Se double substituted tetrahedrite”, Phys. Chem. Chem. Phys. 20, 28667 (2018).
Prem Kumar D. S, Sahil Tippireddy, Anbalagan Ramakrishnan, Kuei-Hsien Chen, P. Malar, Ramesh Chandra Mallik, “Thermoelectric and electronic properties of Chromium substituted tetrahedrite”, Semicond. Sci. Technol. 34, 035017 (2018).
Dendrimer: A Novel Nanomaterial, Debabrata Pramanik, Subbarao Kanchi, K. G. Ayappa and Prabal K. Maiti, Springer Series in Materials Science Computational Materials, Chemistry, and Biochemistry: From Bold Initiatives to the Last Mile. In Press (2018).
Influence of Surface Commensurability on the Structure and Relaxation Dynamics of a Confined Monatomic Fluid, V. Vadhana, Chandan Dasgupta and K. G. Ayappa, Journal of Chemical Physics, 149, 064503 (2018).
Dendrimer Interactions with Lipid Bilayer: Comparison of Force Field and Effect of Implicit vs Explicit Solvation, Subbarao Kanchi, Mounika Gosika, K. G. Ayappa and Prabal K. Maiti, J. Chem. Theory Comput., 14, 3825–3839 (2018).
Cholesterol Promotes Cytolysin A Activity by Stabilizing the Intermediates During Pore Formation, Pradeep Sathyanarayana, Satyaghosh Maurya, Amit Behera, Monisha Ravichandran, Sandhya S. Visweswariah, K. Ganapathy Ayappa, Rahul Roy, Proceedings of the National Academy of Sciences 115, E7323-E7330 (2018)
D. Prasad, P. Sharma, A. Babul, “Cool-Core Clusters : Role of BCG, Star Formation, and AGN-Driven Turbulence,” Astrophysical Journal, 863, 62 (2018)
S. Gupta, B. B. Nath, P. Sharma, “Constraining cosmic ray acceleration in young star clusters using multi-wavelength observations,” Monthly Notices of Royal Astronomical Society, 479, 5220 (2018)
A. Vijayan, K. C. Sarkar, B. B. Nath, P. Sharma, Y. Shchekinov, “Extra-planar X-ray emission from disc-wide outflows in spiral galaxies,” Monthly Notices of Royal Astronomical Society, 475, 5513 (2018)
R. K. Reddy A and S. N. Punnathanam, “Calculation of excess free energy of molecular solids comprised of flexible molecules using Einstein molecule method”, Mol. Sim., DOI: 10.1080/08927022.2018.1450984 (2018)
H. Maity, A.N. Muttathukattil and G. Reddy*, “Salt effects on protein folding thermodynamics”,J. Phys. Chem. Lett.,9, 5063, 2018.
H. Maity and G. Reddy*, “Transient intermediates are populated in the folding pathways of single domain two state folding Protein L”, J. Chem. Phys., 148, 165101, 2018.
H. Maity and G. Reddy*, “Thermodynamics and kinetics of single chain Monellin folding with structural insights into specific collapse in the denatured state ensemble”, J. Mol. Biol.,430, 465, 2018.
B. Biswas, A.N. Muttathukattil, G. Reddy*, and P. Singh*,“Contrasting effects of guanidinium chloride and urea on the activity and unfolding of Lysozyme”, ACS Omega., 3, 14119, 2018.

2017

Nalam, A., G. Bala and A. Modak, 2017: Effects of Arctic Geoengineering on Tropical Precipitation, Climate Dynamics, DOI 10.1007/s00382-017-3810-y.
Thejna, T., G. Bala, D. Noone, 2017: Impact of deep convection on the isotopic amount effect in tropical precipitation, Journal of Geophysical Research-Atmospheres, DOI: 10.1002/2016JD025555.
Debnath, B., Rao, K.K., and Nott, P.R., The lift on a disc immersed in a rotating granular bed, AIChE J 63 (2017) 5482 – 5489.
Assessing the Structure and Stability of Transmembrane Oligomeric Intermediates of an α-Helical Toxin, Rajat Desikan, Prabal K. Maiti, K. G. Ayappa, Langmuir, 33 (42),11496–11510 (2017).
Comparison of Coarse-Grained (MARTINI) and Atomistic Molecular Dynamics Simulations of Toxin Nanopores in Lipid Membranes, Rajat Desikan, Swarna M. Patra, Sarthak, Kumar, Prabal K. Maiti, K. G. Ayappa, Journal of Chemical Sciences, 129, Invited Artice, 1017-1030 (2017).
N. Yadav, D. Mukherjee, P. Sharma, B. B. Nath, “How multiple supernovae overlap to form superbubbles,” Monthly Notices of Royal Astronomical Society, 465, 1720 (2017).
B. Vaidya, D. Prasad, A. Mignone, P. Sharma, L. Rickler, “Scalable explicit imple- mentation of anisotropic diffusion with Runge-Kutta-Legendre super-time stepping,” Monthly Notices of Royal Astronomical Society, 472, 3147 (2017).
D. Prasad, P. Sharma, A. Babul, “AGN jet-driven stochastic cold accretion in cluster cores,” Monthly Notices of Royal Astronomical Society, 471, 1531 (2017).
P. K. Bommineni and S. N. Punnathanam, “Molecular simulation of homogeneous crystal nucleation of AB2 solid phases from a binary hard sphere mixture”, J. Chem. Phys., 147, 064504 (2017).
A. Dey and G. Reddy*, “Toroidal condensates by semiflexible polymer chains: Insights into nucleation, growth and packing defects”, J. Phys. Chem. B,121, 9291, 2017.
A. Ghosh, G. Thyagarajulu, B. Steinberger, The importance of upper mantle heterogeneity in generating the Indian Ocean geoid low, Geophysical Research Letters, 44, doi: 10.1002/2017GL075392, 2017.
Mohamed Yousuf, N. Balakrishnan, Residual based mesh adaptation for Meshless LSFD-U solver, AIAA 2017-3104.
Mondal, Partha and Kanale, Anup V and Balakrishnan, N and Shende, Nikhil V and Wadnerkar, Rohan Pradeep (2017), Optimization of Flap Position Using a Modified Discrete-Vortex Method, AIAA Journal, Vol. 55 (12). pp. 4083-4093.
Mitra, P., Kantharaju, J., Rayan, R., & Mathew, J. (2017). Large Eddy Simulation of Tandem Blade Stator Cascades. In ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition. doi:10.1115/GT2017-64286.
Mondal, P. & Mathew, J. (2017). Large eddy simulation of a compressor stage. In ASME 2017 Gas Turbine India Conference. Paper GTIndia 2017-4849.
Rizvi, S. A. H., & Mathew, J. (2017). Large Eddy Simulation of Transitional Flow in a Compressor Cascade. In ASME Turbo Expo 2017: Turbomachinery Technical Conference and Exposition. doi:10.1115/GT2017-64279.
Nishanth Muthichur, Santosh Hemchandra and Arnab Samanta, “Aeroacoustic noise sources in Mach 0.9 interacting twin jets”, submitted to AIAA Aviation meeting, June 2018 (acceptance awaited).
Himanshu L. Dave, Abinesh Mohan, Swetaprovo Chaudhuri, “Genesis and Evolution of Premixed Flames in Turbulence”, presented at Asia-Pacific Conference on Combustion, held at the University of Sydney, Australia, 2017.
Abinesh Mohan, Himanshu L. Dave, Swetaprovo Chaudhuri, “Evolution of Surface Elements in Premixed Flames in Turbulence”, presented at Asia-Pacific Conference on Combustion, held at the University of Sydney, Australia, 2017.
Harshawardhan Uranakara, “Flame-Particle Tracking: Analysis of Turbulence-Premixed Flame Interaction (Doctoral dissertation).” Submitted in 2017.
Abinesh Mohan, “Lagrangian Flame-Element Analysis of Turbulence-Premixed Flame Interactions (Masters thesis).” Submitted in 2017.
P. V. Dsouza, K. P. Krishnaraj and P. R. Nott, Secondary flows in slow granular flows, Powders and Grains (2017).
Jahfer, S., Vinayachandran, P. N. and Nanjundiah, Ravi S., 2017: Long-term impact of Amazon river runoff on northern hemispheric climate. Nature Scientific Reports, 7, 10989. doi:10.1038/s41598-017-10750-y.
Jahfer, S., Vinayachandran, P. N. and Nanjundiah, Ravi S., AMOC response to tropical Atlantic river runoff fluctuations, Joint Assembly 2017, 27 Aug-1 Sep 2017, Cape Town, South Africa.
Karmakar N, Chakraborty A, Nanjundiah RS. Increased sporadic extremes decrease the intraseasonal variability in the Indian summer monsoon rainfall. Scientific Reports. Nature Publishing Lab; 2017 Aug 10;7(1):7824.
Simultaneous site adsorption shift and efficient CO oxidation induced by V and Co in Pt Catalyst, R. Ahmad and A. K. Singh, J. Phys. Chem., 121, 12807 (2017)
Topologically nontrivial electronic states in CaSn3, S. Gupta, R. Juneja, R. Shinde, and Abhishek K. Singh, J. Appl. Phys. 121, 214901 (2017)
High Thermoelectric Performance in n-doped Silicon-Based Chalcogenide Si2Te3, R. Juneja, T. Pandey and A. K. Singh, Chem Mater. 29, 3723 (2017)
Ferroelectricity, Antiferroelectricity and Ultrathin 2D Electron/Hole Gas in Multifunctional Monolayer MXene, A. Chandrasekaran, A. Mishra, and A. K. Singh, Nano Lett., 17, 3290 (2017)
Strain-induced indirect to direct band gap transition in bulk SnS2, B. Ram and A. K. Singh, Phys. Rev. B, 95, 075134 (2017)
Atomistic Origin of Phase Stability in Oxygen Functionalized MXene: A Comparative Study, A. Mishra, P. Srivastava, A. Carreras, I. Tanaka, H. Mizuseki, K.-R. Lee, and A. K. Singh, J. Phys. Chem. C, 121, 18947 (2017)
Monolayer BC2: an ultrahigh capacity anode material for Li ion batteries, D. Das, R. Hardikar, S.-S. Han, K.-R. Lee, and A. K. Singh, Phys. Chem. Chem. Phys., 19, 24230 (2017)
Existence of Tii2+ states on the surface of heavily reduced SrTiO3 nanocubes, S. Shetty, S. K. Sinha, R. Ahmad, A. K. Singh, G. Van Tendeloo, and N. Ravishankar, Chem. Mater., 29, 9887 (2017)
Graphene Oxide Epoxy (GO-xy): GO as Epoxy Adhesive by Interfacial Reaction of Functionalitie, S. Vinod, C. S. Tiwary, A. Samanta, S. Ozden, T. N. Narayanan, R. Vajtai, V. Agarwal, A. K. Singh, G. John, and P. M. Ajayan, Adv. Mater. Interfaces, 1700657 (2017)
Towards Band Structure and Band Offset Engineering of Monolayer Mo(1-x)W(x)S2 via Strain, J-S. Kim, R. Ahmad, T. Pandey, A. Rai, S. Feng, J. Yang, Z. Lin, M. Terrones, S. Banerjee, A. K. Singh, D. Akinwande, and J-F Lin, 2D Materials, 5, 015008 (2017)
Manipulation of Opto-electronic Properties and Band Structure Engineering of Ultrathin Te Nanowires by Chemical Adsorption, A. Roy, K. R. Amin, S. Tripathi, S. Biswas, A. K. Singh, A. Bid, and N. Ravishankar, ACS Appl. Mater. Interfaces, 9, 19462 (2017)
Negative differential resistance in armchair silicene nanoribbons, A. Manjanath, A. Roy, A. Samanta, and A. K. Singh, Nanotechnology, 28, 275402 (2017)
Orientation Selection During Heterogeneous Nucleation: Implications for Heterogeneous Catalysis, D. Chatterjee, A. Reghunath, K. Kamalnath, R. Ahmad, A. K. Singh, and N. Ravishankar, J. Phys. Chem. C, 121, 10027 (2017)
Growth of Molybdenum Carbide-Graphene Hybrids from Molybdenum Disulfide Atomic Layer, J. Wu, L. Ma, A. Samanta, M. Liu, B. Li, Y. Yang, J. Yuan, J. Zhang, Y. Gong, J. Lou, R. Vajtai, B. Yakobson, A. K. Singh, C. S. Tiwary, P. M. Ajayan, Adv. Mater. Interfaces, 1600866 (2017)
One-Step Electrodeposited 3D-Ternary Composite of Zirconia nanoparticles, rGO and PolyPyrrole with Enhanced Electrochemical Performance, A. P. P. Alves, R. Koizumi, A. Samanta, L. D. Machado, A. K. Singh, D. S. Galvao, C. S. Tiwary, G. G. Silva and P. M. Ajayan, Nano Energy, 31, 225 (2017)
Utilizing metal immiscibility to create two-dimensional metal carbide, boride and nitrides on Copper, Z. Wang, V. Kochat, P. Pandey, S. Kashyap, S. Chattopadhyay, A. Samanta, S. Sarkar, P. Manimunda, X. Zhang, S. A. Asif, A. K. Singh, K. Chattopadhyay, C. S. Tiwary, P. M. Ajayan, Adv. Mater., 1700364 (2017)
Insights into Nucleation, Growth and Phase Selection of WO3: Morphology control and Electrochromic Property, K. Ghosh, A. Roy, S. Tripathi, S. Ghule, A. K. Singh, and N Ravishankar, J. Mater. Chem. C, 5, 7307 (2017)
Fluorinated h-BN as magnetic semiconductor, S. Radhakrishnan, D. Das, A. Samanta, C. Reyes, L. Deng, L. B. Alemany, T. K. Weldeghiorghis, V. N. Khabashesku, V. Kochat, Z. Jin, P. M. Sudeep, A. A. Martí, C.-W. Chu, A. Roy, C. S. Tiwary, A. K. Singh, P. M. Ajayan, Science Advances, 3, e1700842 (2017)
A. Das, R.K. Shukla, and R.N. Govardhan, Self-propulsion of a pitching foil, Bulletin of the American Physical Society, 2017, 70th Annual Meeting of the APS Division of Fluid Dynamics Volume 62, Number 14.
N. M. A. Rehman, A. Kumar, and R. K. Shukla, Influence of hydrodynamic slip on convective transport in flow past a circular cylinder, Theoretical and computational fluid dynamics, Vol. 31(3), pp. 251-280.
K. S. Patel and R. K. Shukla, Numerical simulation of breakup and detachment of an axially stretching Newtonian liquid bridge with a moving contact line phase field method, Sadhana, Vol. 42(4) pp 467-477.
Chandan Das Gupta et al. Glassy swirls of active dumbbells (Phys. Rev. E 96, 042605
Structure and electrical properties of DNA nanotubes embedded in lipid bilayer membranes, H Joshi, PK Maiti . Nucleic Acid Research 2017.
Probing the structure and in silico stability of cargo loaded DNA icosahedra using MD simulations H Joshi, D Bhatia, Y Krishnan, PK Maiti. Nanoscale, 2017, 9 (13), 4467-4477.
Anil Kumar Sahoo, Subbarao Kanchi, Taraknath Mandal, Chandan Dasgupta and Prabal K. Maiti,Translocation of Bioactive Molecules through Carbon Nanotubes Embedded in Lipid Membrane, ACS Applied Materials & Interfaces, 2018 (just accepted manuscript).
Dendrimer assisted dispersion of carbon nanotubes: a molecular dynamics study, D. Pramanik and Prabal K. Maiti; Soft Matter, 2016, 12, 8512-8520.
DNA assisted dispersion of carbon nanotubes and comparison with other dispersing agents, D. Pramanik and Prabal K. Maiti; ACS Appl. Mater. Interfaces, 2017, 9, 35287-35296.
Opening of large bandgap in metallic carbon nanotubes by mannose functionalized dendrimers: experiments and theory, K. S. Vasu, D. Pramanik, S. Kundu, N. Jayaraman, M. Jain, Prabal K. Maiti and A. K. Sood (under review).
Mannose dendrimer wrapping drives metal-semiconductor transition in carbon nanotubes, D. Pramanik, K. S. Vasu, M. Jain, A. K. Sood and Prabal K. Maiti (to be submitted).
pH and Generation Dependent Morphologies of PAMAM Dendrimers on Graphene, Mounika Gosika and Prabal K Maiti, (Under review in soft matter).
A. Vijayan, K. C. Sarkar, B .B. Nath, P. Sharma, Y. Shchekinov, “Extra-planar X-ray emission from disc-wide outflows in spiral galaxies,” Monthly Notices of Royal Astronomical Society, in press (arXiv:1801.04282)
P. Dhang, P. Sharma, B. Mukhopadhyay, “Magnetized SASI: its mechanism and an explanation for some QPOs in XRBs,” Monthly Notices of Royal Astronomical Society, submitted (arXiv:1712.06252)
B. Vaidya, D. Prasad, A. Mignone, P. Sharma, L. Rickler, “Scale explicit implementation of anisotropic diffusion with Runge-Kutta-Legendre super-time stepping,” Monthly Notices of Royal Astronomical Society, 472, 3147 (2017)
Certain small glycols as cryptic pocket finders in proteins. Harsh Bansia, Pranjal Mahanta and Suryanarayanarao Ramakumar.,Acta Cryst. (2017). A73, C263.
Thejna Tharammal and Govindasamy Bala ( CAOS ), and David Noone : Impact of deep convection on the isotopic amount effect in tropical precipitation. [appears in Journal of Geophysical Research: Atmospheres 2017.]
Jyothish Joy, Eluvathingal D. Jemmis, Contrasting Behavior of the Z-Bonds in X-Z···Y Weak Interactions: Z = Main Group Elements Versus the Transition Metals, Inorg. Chem. 56, 1132-1143 (2017).
Jyothish Joy, Eluvathingal D. Jemmis, A Halogen Bond Route to Shorten the Ultrashort Sextuple Bond in Cr₂ and Mo₂, Chem. Commun. 53, 8168-8171 (2017).
Naiwrit Karmodak, Eluvathingal D. Jemmis, Role of Holes in borophenes: an ab-initio study of the structure and stability with and without metal template, Angew. Chem. 56, 10093-10097 (2017).
Naiwrit Karmodak, Eluvathingal D. Jemmis, Dynamic behavior of the exohedral transition metal complexes of B₄₀: eta6- and eta7-B₄₀Cr(CO)₃ and Cr(CO)₃-eta7-B₄₀-eta7-Cr(CO)₃, J. Chem. Sci. 129, 1061-1067 (2017).
Naiwrit Karmodak, Eluvathingal D. Jemmis, Fragment approach to the electronic structure of tau-boron allotrope, Phys. Rev. B, 95, 165128 (2017).
Sagar Ghorai, Eluvathingal D. Jemmis, A DFT study of the stabilization of B-B triple bond in a metallaborocycle: Contrasting electronic structures of boron and carbon analogs, Chem. Eur. J. 23, 9746-9751 (2017).
Ramkumar Kannan, Sandeep Kumar, Alex Andrews, Eluvathingal D. Jemmis, and Ajay Venugopal, Consequence of Ligand Bite Angle on Bismuth Lewis Acidity, Inorg. Chem. 56, 9391-9395 (2017).
Journal Proteins:SFB ( Ghosh, S., Gadiyaram, V., and Vishveshwara, S.(2017). Validation of Protein Structure Models using Network Similarity Score. Proteins: Structure, Function and Bioinformatics, 85(9) 1759-1776)
Vineetha Kondameedi, Sathish Vadhiyar. Adaptive Hybrid Queue Configuration for Supercomputer Systems. In the proceedings of the 17th IEEE/ACM International Symposium on Cluster, Cloud and Grid Computing (CCGrid), May 2017, Madrid, Spain.

2016

A. Modak, G. Bala, L. Cao, and K. Caldeira, 2016: Why must a solar forcing be larger than a CO2 forcing to cause the same global mean surface temperature change? Environmental Research Letters, doi:10.1088/1748-9326/11/4/044013.
Capturing the Membrane-Triggered Conformational Transition of an α -Helical Pore Forming Toxin, V. V. Hemanth Giri Rao, Rajat Desikan, K. G. Ayappa, Shachi Gosavi Journal of Physical Chemistry, B 120, 12064–12078 (2016).
The Solvent-exposed C-terminus of the ClyA Pore Forming Toxin Directs Pore Formation and Channel Function in Membranes, P Sathyanarayana, R Desikan, K. G. Ayappa, S. S. Visweswariah, ACS-Biochemistry, 55, 5952-5961 (2016).
Glassy Dynamics of Octamethylcyclotetrasiloxane Confined between Mica Surfaces: A Molecular Dyamics Study, V. Vadhana and K. G. Ayappa, Journal of Physical Chemistry B, 120, 2951-2967 (2016).
pH Controlled Gating of Toxic Protein Pores by Dendrimers, T. Mandal, Subba Rao Kanchi, K. G. Ayappa, P.K. Maiti, Nanoscale, 8, 13045-13058 (2016).
P. K. Bommineni and S. N. Punnathanam, “Enhanced nucleation of protein crystals on nano- wrinkled surfaces”, Faraday Discuss., 186, 187-197 (2016).
A. Panjal and G. Reddy*, “Osmolyte effects on the growth of amyloid fibrils”, J. Phys. Chem. B,120, 10979, 2016.
K. P. Krishnaraj and P. R. Nott, “A dilation-driven vortex flow in sheared granular materials explains a rheometric anomaly”, Nature Commun. 7, 10630 (2016).
A Das, R K Shukla and R. N. Govardhan, “Existence of a sharp transition in the peak propulsive efficiency of a low-Re pitching foil”, Journal of Fluid Mechanics, 800 (2016), 307-326

2015

N. Devaraju, G. Bala, K. Caldeira and R. Nemani, 2015: A model based investigation of the relative importance of CO2-fertilization, climate warming, nitrogen deposition and land use change on the global terrestrial carbon uptake in the historical period, Climate Dynamics, DOI 10.1007/s00382-015-2830-8.
N. Devaraju, G. Bala and A. Modak, 2015: Effects of large scale deforestation on precipitation in the monsoon regions: Remote versus local effects, Proceedings of the National Academy of Sciences, doi.10.1073/pnas.1423439112
N. Devaraju, G. Bala, and R. Nemani, 2015: Modeling the influence of land-use changes on biophysical and biochemical interactions at regional and global scales, Plant, Cell and Environment, doi: 10.1111/pce.12488.
Molecular Dynamics Study of the Structure, Flexibility and Hydrophilicity of PETIM Dendrimers: A Comparison with PAMAM Dendrimers, Kanchi, Subbarao, Suresh Gorle, Priyakumar, U. Deva, K. G. Ayappa and Prabal K Maiti, Journal of Physical Chemistry B, 119, 12990–13001 (2015).
Estimation of Activation Energy for Electroporation and Pore Growth Rate in Liquid Crystalline and Gel Phases of Lipid Bilayers using Molecular Dynamics Simulations, Amit Kumar Majhi, Subbarao Kanchi, V. Venkataraman, K.G. Ayappa, and Prabal K. Maiti, Soft Matter, 11, 8632-8640 (2015).
Effect of Functional Groups on Separating Carbon Dioxide from CO2/N2 Gas Mixtures Using Edge Functionalized Graphene Nano-Ribbons, Tonnishtha Das Gupta, Sudeep Punnathanan, K. G. Ayappa, Invited Article, Danckwerts Special Issue, Chemical Engineering Science, 121, 279–291 (2015).
D. Prasad, P. Sharma, A. Babul, “Cool Core Cycles: Cold Gas and AGN Jet Feedback in Cluster Cores,” Astrophysical Journal, 811, 108 (2015).
S. Ravipati and S. N. Punnathanam, “Improving the Rigor and Consistency of the Thermodynamic Theory for Clathrate Hydrates Through Incorporation of Movement of Water Molecules of Hydrate Lattice”, J. Phys. Chem. C, 119, 12365-12377 (2015).
D. Ghatage, G. Tomar and R K Shukla, “Soft-spring wall based non-periodic boundary conditions for non-equilibrium molecular dynamics of dense fluids”, The Journal of Chemical Physics, 142 (2015) 124108.

Publication that used Bluegene:/L

2011

Nagasuma Chandra, Raghu Bhagavat, Eshita Sharma, Srikanth Reddy,Kumar Somasundaram, Physics: Virtual screening, identification and experimental testing of novel inhibitors of PBEF1/Visfatin/NMPRTase for glioma therapyClinical Bioinformatics [appears in Journal of Clinical Bioinformatics 2011, 1:5 doi:10.1186/2043-9113-1-5]
Yeturu K, Chandra N., Bioinformatics: PocketAlign a novel algorithm for aligning binding sites in protein structures. J ChemInf Model [appears in J Chem Inf Model. 2011 Jul 25;51(7):1725-36. doi: 10.1021/ci200132z. Epub 2011 Jun 21]
S.S. Ray, D. Mitra, P. Perlekar, and R. Pandit, Physics: Dynamic multiscaling in two-dimensional fluid turbulence. [appears in Phys. Rev. Lett. 107, 184503 (2011)
P. Perlekar, S. S. Ray, D. Mitra, and R. Pandit, Physics: The persistence problem in two-dimensional fluid turbulence.[appears in Phys.Rev.Lett.106:054501,2011]
G. Sahoo, P. Perlekar, and R. Pandit, Physics: Systematics of the magnetic-prandtl-number dependence of homogeneous, isotropic magnetohydrodynamic turbulence. [appears in New J. Phys.@2011, Volume 13]

2010

P. Perlekar, D. Mitra, and R. Pandit, Physics: Direct numerical simulations of statistically steady, homogeneous, isotropic fluid turbulence with polymer additives. [appears in Phys. Rev. E 82, 066313 (2010)]
G. Sahoo, D. Mitra, and R. Pandit, Physics: Dynamo onset as a first-order transition: Lessons from a shell model for magnetohydrodynamics. [appears in Physical Review E – Statistical, Nonlinear and Soft Matter Physics@2010, 81 (3, Par)]
P. Perlekar and R. Pandit, Physics: Turbulence-induced melting of a nonequilibrium vor-tex crystal in a forced thin fluid film. [appears in New J. Phys.@2010, Volume 12]

2009

P. Perlekar and R. Pandit, Physics: Statistically steady turbulence in thin films: Direct nu- merical simulations with ekman friction. [appears in New J. Phys. 11 No 7 (July 2009) 073003 (15pp)]

2008

Raman K, Yeturu K and Chandra N, SERC: TargetTB: A target identification pipeline for Mycobacterium tuberculosis through an interactome, reactome and genome-scale structural analysis BMC Systems. [appears in BMC Systems Biology 2008,doi:10.1186/1752-0509-2-109]
Yeturu K, Chandra N.,SERC: PocketMatch: A new algorithm to compare binding sites in protein structures [appears in BMC Bioinformatics. 2008;9(1):543. PMID 19091072]
S.S. Ray, D. Mitra, , and R. Pandit, Physics: The universality of dynamic multiscaling in homogeneous,isotropic navier-stokes and passive-scalar turbulen [appears in New J. Phys.@2008, Volume 10.

2007

Karthik Raman, Preethi Rajagopalan and Nagasuma ChandraSERC: Hallmarks of Mycolic Acid Biosynthesis: A Comparative Genomics Study Proteins: Structure, Function and Bioinformatics [appears in eprint@iisc 2007 69 (2) pp. 358-368]
Khodade P., Prabhu R, Chandra N., Raha S.& Govindarajan R.,SERC:Parallel Implementation of Autodock. J. Appl. Crystallogr. [appears in J. Appl. Crystallogr. 2007, 40, pp598-599]

Publications Using other HPC Resources :

2019

Naiwrit Karmodak, Rinkumoni Chaliha, and Eluvathingal D. Jemmis, ‘Overlap of Radial Dangling Orbitals Controls the Relative Stabilities of Polyhedral Bnhn–X Isomers (N = 5–12, X = 0 to N – 1)’, Inorganic Chemistry, 58 (2019), 3627-34.

2016

V. Vadhana and K. G. Ayappa, Department of Chemical Engineering & Centre for Biosystems Science and Engineering : Structure and Dynamics of Octamethylcyclotetrasiloxane Confined between Mica Surfaces. [appears in J. Phys. Chem. B, 2016, 120 (11), pp 2951–2967]
C. P. Priyakumari, and Eluvathingal D. Jemmis, ‘Computational Design of Oligo-Sulfuranes’, Journal of Chemical Sciences, 128 (2016), 1663-69.
Naiwrit Karmodak, and Eluvathingal D Jemmis, ‘Exohedral Complexation of B40, C60 and Arenes with Transition Metals: A Comparative Dft Study’, Chemistry–An Asian Journal, 11 (2016), 3350-54.
Jyothish Joy, Anex Jose, and Eluvathingal D Jemmis, ‘Continuum in the X‐Z‐‐‐Y Weak Bonds: Z= Main Group Elements’, Journal of computational chemistry, 37 (2016), 270-79.

2015

Jyothish Joy, Eluvathingal D Jemmis, and Kaipanchery Vidya, ‘Negative Hyperconjugation and Red-, Blue-or Zero-Shift in X–Z⋯ Y Complexes’, Faraday discussions, 177 (2015), 33-50.
Dibyendu Mallick, and Eluvathingal D. Jemmis, ‘Structural Variations in Aromatic 2π-Electron Three-Membered Rings of the Main Group Elements’, Journal of Chemical Sciences, 127 (2015), 183-96

2013

U. Frisch, S.S. Ray, G. Sahoo, D. Banerjee, and R. Pandit, Physics: Real-space manifestations of bottlenecks in turbulence spectra[appears in American Physical Society @2013]
R.V. Pai, J.M. Kurdestany, K. Sheshadri, and R. Pandit, Physics: se-hubbard models in confining potentials: Inhomogeneous mean-field theory.
R. Pandit, P. Perlekar, and S.S. Ray, Physics: Statistical properties of turbulence: An overview
G. Sahoo, D. Mitra, and R. Pandit, Physics: Dynamo onset as a first-order transition: Lessons from a shell model formagnetohydrodynamics.
T.K. Shajahan, A.R. Nayak, and R. Pandit, Physics: Spiral-wave turbulence and its control in the presence of inhomogeneities in four mathematical models of cardiac tissue.
R. Majumder, A. R. Nayak, and R. Pandit. Scroll-wave dynamics in human cardiac tissue, Physics: lessons from a mathematical model with inhomogeneties and fiber architecture.
R.V. Pai, K. Sheshadri, and R. Pandit, Physics: Phases and transitions in the spin-1 bose-hubbard model: Systematics of a mean-field theory
P. Perlekar and R. Pandit, Physics: Turbulence-induced melting of a nonequilibrium vor-tex crystal in a forced thin fluid film.[appears in New J. Phys.@201012 023033]
R. Pandit, S.S. Ray, and D. Mitra, Physics: Dynamic multiscaling in turbulence.
U. Frisch, S. Kurien, R. Pandit, W. Pauls, S.S. Ray, A. Wirth, and J-Z. Zhu, Physics: Hyperviscosity, galerkin truncation and bottlenecks in turbulence.
.S. Ray, D. Mitra, P. Perlekar, and R. Pandit, Physics: Dynamic multiscaling in two-dimensional fluid turbulence.
J.M. Kurdestany, R.V. Pai, and R. Pandit, Physics:The inhomogeneous extended bose-hubbard model: Mean-field theory.
R. Majumder, A.R. Nayak, and R. Pandit , Physics: Nonequilibrium arrhythmic states and transitions in a mathematical model for diffuse fibrosis in human cardiac tissue
Ketki Verkhedkar, Karthik Raman, Nagasuma Chandra and Saraswathi Vishveshwara, Bioinfomatics: Metabolome based reaction graphs of M. tuberculosis and M. leprae: A comparative network analysis.

2012

Jain, D K, A Chakraborty and R S Nanjundiah, CES: On the role of cloud adjustment time scale in simulating precipitation with relaxed Arakawa-Schubert Convection scheme.[appears in Meteorology and Atmospheric Physics@2012, 115 (1-2). pp 1-13]
Mishra S., J Srinivasan and R S Nanjundiah, CES: Impact of temporal resolution on ITCZ rainfall.
V. Shukla, M. Brachet and R. Pandit, Physics: Turbulence in the two-dimensional Fourier-truncated Gross-Pitaevskii equation
A.R. Nayak and R. Pandit, Physics:Spiral-wave dynamics in ionically realistic mathematical models for human ventricular tissue: The effects of mechanical deformation.
J.M. Kurdestany, R.V. Pai, S. Mukerjee, and R. Pandit, Physics: Phases,transitions, and boundary conditions in a model of interacting bosons
A.Gupta, P.Perlekar and R.Pandit, Physics: Two-dimensional, homogeneous,isotropic fluid turbulence with polymer additives.
Praveen Anand, KalidasYeturu and Nagasuma Chandra, Bioinformatics : PocketAnnotate: Towards site-based function annotation. [appears in Nucleic Acids Res. 2012 Jul;40(Web Server issue):W400-8. doi: 10.1093/nar/gks421. Epub 2012 May 22]
Jain, D K, A Chakraborty and R S Nanjundiah, Meteorology and Atmospheric Physicsatics: On the role of cloud adjustment time scale in simulating precipitation with relaxed Arakawa Schubert Convection scheme [appears in eprints@iisc 2012, Meteorology and Atmospheric Physics 115(1-2) pp. 1-13]

2011

G. Sahoo, P. Perlekar, and R. Pandit, Physics: Systematics of the magnetic-prandtl-number dependence of homogeneous, isotropic magnetohydrodynamic turbulence. [appears in New J. Phys. 13 01303 (Jan 2011)]
P. Perlekar, S. S. Ray, D. Mitra, and R. Pandit, Physics: The persistence problem in two-dimensional fluid turbulence [appears in Phys.Rev.Lett.106:054501,2011]
Yeturu K, Chandra N, Bioinformatics:PocketAlign a novel algorithm for aligning binding sites in protein structures. J ChemInf Model. [appears in J Chem Inf Model. 2011 Jul 25;51(7):1725-36. doi: 10.1021/ci200132z. Epub 2011 Jun 21]
Nagasuma Chandra, Raghu Bhagavat, Eshita Sharma, Srikanth Reddy, Kumar Somasundaram, Bioinformatics: Virtual screening, identification and experimental testing of novel inhibitors of PBEF1/Visfatin/NMPRTase for glioma therapy [appears in J Clin Bioinforma. 2011 Jan 20;1(1):5. doi: 10.1186/2043-9113-1-5]

2010

P. Perlekar, D. Mitra, and R. Pandit, Physics: Direct numerical simulations of statistically steady, homogeneous, isotropic fluid turbulence with polymer additives. [appears in Phys. Rev. E 82, 066313 (2010).
Sahany S, V Venugopal and R S Nanjundiah, CES: The Mumbai Heavy Rainfall Event of 26 July 2005, Through the Lens of a Cloud Resolving Model [appears in Meteorology & Atmospheric Physics 2010, 109, pp 115-128].

2009

Vikrant V. Naik and S. Vasudevan, IPC: Conformational Dynamics in Alkyl Chains of an Anchored Bilayer: A Molecular Dynamics Study[appears in J. Phys. Chem. C, 2009, 113 (20), pp 8806-8813]
Ravindra K., Nikhil Vijay Shende, N. Balakrishnan, AE: CFD computations for Common Research Model using the code HIFUN[appears in Fourth AIAA Drag Prediction Workshop, San Antonio, TX June 2122, 2009]
Chakraborty, A., R S Nanjundiah and J Srinivasan, CES: Impact of African Orography on Somali Jet. Intl. [appears in eprints@iisc 2009,Journal of Climatology, 29, 983-992]
P. Perlekar and R. Pandit, Physics: Statistically steady turbulence in thin films: Direct nu-merical simulations with ekman friction. [appears in New J. Phys. 11 No 7 (July 2009) 073003 (15pp)]
Chakraborty, A., R S Nanjundiah and J Srinivasan, Meteorology and Atmospheric Physicsatics: Impact of African Orography on Somali Jet. Intl. Journal of Climatology. [appears in eprints@iisc 2009, Meteorology and Atmospheric Physics 29 pp.983-992]

2008

Kausik Majumdar and Navakanta Bhat, ECE :Bandstructure effects in ultra-thin-body double-gate field effect transistor:A fullband analysis(used high performance computational resources)[appears in JOURNAL OF APPLIED PHYSICS @2008, ,103, 114503]
Sahaney S and R S Nanjundiah, CES:Impact of Convective Downdraft on Rainfall in an Aqua-planet model.[appears in eprints@iisc 2008, Annales Geophysicae, 26 (7). pp. 1877-1887 ]
S.S. Ray, D. Mitra and R. Pandit, Physics: The universality of dynamic multiscaling in homogeneous,isotropic navier-stokes and passive-scalar turbulen[appears in New J. Phys. @2008, doi:10.1088/1367-2630/10/3/033003]
Yeturu K, Chandra N, Bioinformatics: PocketMatch: A new algorithm to compare binding sites in protein structures. [appears in BMC Bioinformatics. 2008 Dec 17;9:543. doi: 10.1186/1471-2105-9-543]
Raman K, Yeturu K and Chandra N, Bioinfomatics: targetTB: A target identification pipeline for Mycobacterium tuberculosis through an interactome, reactome and genome-scale structural analysis [appears in eprints@iisc, 2008]
Mishra S., J Srinivasan and R S Nanjundiah, Meteorology and Atmospheric Physicsatics:Impact of temporal resolution on ITCZ rainfall. Monthly Weather Review. [appears in eprints@iisc 2008, Meteorology and Atmospheric Physics 136 pp.4077-4091]
Sahaney S and R S Nanjundiah, Meteorology and Atmospheric Physicsatics: Impact of Convective Downdraft on Rainfall in an Aqua-planet model. Annales Geophysicae [appears in Annales Geophysicae@2008, 26(7) pp.1877-1887]
Kumar S V, Nanjundiah R S, Thazhuthaveetil, M J, and Govindrajan R, SERC: Impact of Message Compression on the Scalability of an Atmospheric Modelling. [appears in Journal of Parallel Computing@2008, vol.34, no.1, pp.1-16]

2007

Goverdhan Mehta, Saikat Sen, T.N. Guru Row, Deepak Chopra, Sayani Chatttopdhyay, OC: Strength vs. Accessibility: Unraveling the Patterns of Self-Recognition in a Conformationally Locked Amino Alchohol (used GAUSSIAN 98 program package)[appears in www.eurjoc.org,2007.]
Goverdhan Mehta, Saikat Sen, Kailasam Venkatesan, OC:Additive induced ploymorphous behavior of a conformationally locked hexol(used GAUSSIAN 98 program package)[appears in The Royal Society of Chemistry 2007]
Jorly Joseph and Eluvathingal D. Jemmis, IPC :Red-, Blue-, or No-Shift in Hydrogen Bonds: A Unified Explanation[appears in J. AM. CHEM. SOC. 9 VOL. 129, NO. 15, 2007]
Kumar S V, Nanjundiah R S, Thazhuthaveetil, M J, and Govindrajan R, CES: Impact of Message Compression on the Scalability of an Atmospheric Modelling.Application on Clusters.[appears in Journal of Parallel Computing@2008,doi:10.1016/j.parco-2007.10.0.002, 34, 1-16]
Poddar P., Chandra N., Ganapathiraju M., Sekar K., Klein-Seetharaman J., Reddy R.& Balakrishnan N, Bioinfomatics: Genome sequence analysis using suffix arrays: Application leading to evolutionary insights. [appears in eprits@iisc, 2007]
Khodade P, Prabhu R, Chandra N, Raha S, and Govindarajan R Physics: Parallel Implementation of Autodock. J. Appl. Crystallography [appears in J. Appl. Crystallogr, 2007]
Karthik Raman, Preethi Rajagopalan and Nagasuma Chandra, Bioinfomatics: Hallmarks of Mycolic Acid Biosynthesis: A Comparative Genomics Study Proteins: Structure, Function and Bioinformatics [appears in eprints@iisc, 2007]
Sahany S, V Venugopal and R S Nanjundiah, Meteorology and Atmospheric Physicsatics: The Mumbai Heavy Rainfall Event of 26 July 2005, Through the Lens of a Cloud Resolving Model.[appears in eprints@iisc 2007, Meteorology and Atmospheric Physics 109 pp.115-128]

Research highlights:

Govindasamy Bala, CAOS: Warming from decline in “sweating” rate of plants may not abate in the future: Climate Modeling study [appears in the journal Environmental Research Letters,14 November 2011]
Mr. Jorly Joseph and Prof. Eluvathingal D. Jemmis, IPC: An explanation for Red-, and Blue- Shift in X-H Stretching Frequency of X-H…Y Hydrogen Bonds provides the possibility of H-Bonds with no X-H shifts. [appears in Journal of the American Chemical Society, 129 (15). pp. 4620-4632,31 Jul 2007]