Publications

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).

 SERC Annual Report -2018


Publication that used SahasraT (Cray XC-40)

2020

  1. 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

2019

  1. R. Mandal, P. J. Bhuyan, P. Chaudhury, C. Dasgupta and M. Rao (2019), Extreme active matter at high densities, submitted to Nature Physics.
  2. 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.
  3. 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).
  4. 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.
  5. 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).
  6. 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).
  7. 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.
  8. 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.
  9. 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

 

2018

  1. 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.
  2. 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.
  3. Mohamed Yousuf, N. Balakrishnan, Residual based mesh adaptation for Meshless LSFD-U solver, AIAA Journal, https://doi.org/10.2514/1.J057633.
  4. 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.
  5. 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.
  6. 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).
  7. 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).
  8. 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).
  9. 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.
  10. 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).
  11. 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).
  12. 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).
  13. 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.
  14. S. Khanna, A.S. Kiran, A. Choudhury, Seventh International Conference on Solidi cation Science and Processing (ICSSP-2018).
  15. F. Kaka, P.C. Ramamurthy, A. Choudhury, International Conference on Emerging Electronics (ICEE), IEEE-2018.
  16. Kumar Gayatri, Richa Mudgal, Narayanaswamy Srinivasan, and Sankaran Sandhya. “Use of designed sequences in protein structure recognition.” Biology direct 13, no. 1 (2018): 8.
  17. High Thermoelectric Figure of Merit via Tunable Valley Convergence Coupled Low Thermal Conductivity in AIIBIVCV2 Chalcopyrites, M. Mukherjee, G. Yumnam, and Abhishek K. Singh, J. Phys. Chem. C 122, 51, 29150 (2018)
  18. 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
  19. Engineering Defect Transition-Levels through van der Waals Heterostructure, A. Singh, A. Manjanath and Abhishek K. Singh, J. Phys. Chem. C 122, 24475 (2018)
  20. 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)
  21. Multiple Triple-Point Fermions in Heusler Compounds, R. K. Barik, R. L. Shinde, and Abhishek K. Singh, J. Phys. Cond. Mat. 30, 375702 (2018)
  22. Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene, R. Shinde, and Abhishek K. Singh, J. Phys. Chem. C 122, 19146 (2018)
  23. 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)
  24. Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2, R. Juneja, R. Shinde, and Abhishek K. Singh, J. Phys. Chem. Lett. 9, 2202 (2018)
  25. Structural, Vibrational, and Electronic Topological Transitions of Bi1.5Sb0.5Te1.8Se1.2 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)
  26. 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)
  27. 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)
  28. 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)
  29. 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)
  30. 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)
  31. 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)
  32. 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)
  33. 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
  34. 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.
  35. Mit H. Naik and Manish Jain, Physical Review Letters, 121, 266401 (2018).
  36. Mit H. Naik and Manish Jain, Physical Review Materials, 2, 084002 (2018).
  37. Indrajit Maity, Prabal K. Maiti, and Manish Jain, Physical Review B, 97, 161406(R) (2018).
  38. Mit H. Naik and Manish Jain, Computer Physics Communications, 226, 114 (2018).
  39. Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee, and Manish Jain, Computer Physics Communications, 233, 261 (2018).
  40. [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).
  41. 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.
  42. 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 21st century, Climate Dynamics, https://doi.org/10.1007/s00382-018-4388-8
  43. 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
  44. 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
  45. 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
  46. 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).
  47. 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).
  48.  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).
  49. 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).
  50. 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).
  51. 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).
  52. 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)
  53. D. Prasad, P. Sharma, A. Babul, “Cool-Core Clusters : Role of BCG, Star Formation, and AGN-Driven Turbulence,” Astrophysical Journal, 863, 62 (2018)
  54. 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)
  55. 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)
  56. 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)
  57.  H. Maity, A.N. Muttathukattil and G. Reddy*, “Salt effects on protein folding thermodynamics”,J. Phys. Chem. Lett.,9, 5063, 2018.
  58.  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.
  59.   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.
  60.  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

  1. Nalam, A., G. Bala and A. Modak, 2017: Effects of Arctic Geoengineering on Tropical Precipitation, Climate Dynamics, DOI 10.1007/s00382-017-3810-y.
  2. 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.
  3. 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.
  4. 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).
  5. 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).
  6. 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).
  7. 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).
  8. D. Prasad, P. Sharma, A. Babul, “AGN jet-driven stochastic cold accretion in cluster cores,” Monthly Notices of Royal Astronomical Society, 471, 1531 (2017).
  9. 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).
  10. 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.
  11. 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.
  12. Mohamed Yousuf, N. Balakrishnan, Residual based mesh adaptation for Meshless LSFD-U solver, AIAA 2017-3104.
  13. 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.
  14. 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.
  15. Mondal, P. & Mathew, J. (2017). Large eddy simulation of a compressor stage. In ASME 2017 Gas Turbine India Conference. Paper GTIndia 2017-4849.
  16. 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.
  17. 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).
  18. 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.
  19. 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.
  20. Harshawardhan Uranakara, “Flame-Particle Tracking: Analysis of Turbulence-Premixed Flame Interaction (Doctoral dissertation).” Submitted in 2017.
  21. Abinesh Mohan, “Lagrangian Flame-Element Analysis of Turbulence-Premixed Flame Interactions (Masters thesis).” Submitted in 2017.
  22. P. V. Dsouza, K. P. Krishnaraj and P. R. Nott, Secondary flows in slow granular flows, Powders and Grains (2017).
  23. 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.
  24. 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.
  25. 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.
  26. 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)
  27. Topologically nontrivial electronic states in CaSn3, S. Gupta, R. Juneja, R. Shinde, and Abhishek K. Singh, J. Appl. Phys. 121, 214901 (2017)
  28. High Thermoelectric Performance in n-doped Silicon-Based Chalcogenide Si2Te3, R. Juneja, T. Pandey and A. K. Singh, Chem Mater. 29, 3723 (2017)
  29. 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)
  30. Strain-induced indirect to direct band gap transition in bulk SnS2, B. Ram and A. K. Singh, Phys. Rev. B, 95, 075134 (2017)
  31. 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)
  32. 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)
  33. 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)
  34. 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)
  35. 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)
  36. 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)
  37. Negative differential resistance in armchair silicene nanoribbons, A. Manjanath, A. Roy, A. Samanta, and A. K. Singh, Nanotechnology, 28, 275402 (2017)
  38. 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)
  39. 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)
  40. 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)
  41. 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)
  42. 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)
  43. 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)
  44. 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.
  45. 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.
  46. 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.
  47. Chandan Das Gupta et al. Glassy swirls of active dumbbells (Phys. Rev. E 96, 042605
  48. Structure and electrical properties of DNA nanotubes embedded in lipid bilayer membranes, H Joshi, PK Maiti . Nucleic Acid Research 2017.
  49. 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.
  50. 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).
  51. Dendrimer assisted dispersion of carbon nanotubes: a molecular dynamics study, D. Pramanik and Prabal K. Maiti; Soft Matter, 2016, 12, 8512-8520.
  52. 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.
  53. 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).
  54. 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).
  55. pH and Generation Dependent Morphologies of PAMAM Dendrimers on Graphene, Mounika Gosika and Prabal K Maiti, (Under review in soft matter).
  56. 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)
  57. 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)
  58. 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)
  59. Certain small glycols as cryptic pocket finders in proteins. Harsh Bansia, Pranjal Mahanta and Suryanarayanarao Ramakumar.,Acta Cryst. (2017). A73, C263.
  60. 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.]
  61. 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).
  62. 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).
  63. 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).
  64. 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).
  65. Naiwrit Karmodak, Eluvathingal D. Jemmis, Fragment approach to the electronic structure of tau-boron allotrope, Phys. Rev. B, 95, 165128 (2017).
  66. 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).
  67. 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).
  68. 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)
  69. 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

  1. 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.
  2. 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).
  3. 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).
  4. 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).
  5. 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).
  6. P. K. Bommineni and S. N. Punnathanam, “Enhanced nucleation of protein crystals on nano- wrinkled surfaces”, Faraday Discuss., 186, 187-197 (2016).
  7. A. Panjal and G. Reddy*, “Osmolyte effects on the growth of amyloid fibrils”, J. Phys. Chem. B,120, 10979, 2016.
  8. 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).
  9. 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

  1. 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.
  2. 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
  3. 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.
  4. 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).
  5. 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).
  6. 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).
  7. D. Prasad, P. Sharma, A. Babul, “Cool Core Cycles: Cold Gas and AGN Jet Feedback in Cluster Cores,” Astrophysical Journal, 811, 108 (2015).
  8. 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).
  9. 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

  1. 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]
  2. 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]
  3. 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)
  4. 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]
  5. 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

  1. 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)]
  2. 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)]
  3. 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

  1. 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

  1. 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]
  2. 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]
  3. 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

  1. 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]
  2. 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

  1. 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

  1. 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]
  2. C. P. Priyakumari, and Eluvathingal D. Jemmis, ‘Computational Design of Oligo-Sulfuranes’, Journal of Chemical Sciences, 128 (2016), 1663-69.
  3. 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.
  4. 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

  1. 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.
  2. 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

  1. 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]
  2. R.V. Pai, J.M. Kurdestany, K. Sheshadri, and R. Pandit, Physics: se-hubbard models in confining potentials: Inhomogeneous mean-field theory.
  3. R. Pandit, P. Perlekar, and S.S. Ray, Physics: Statistical properties of turbulence: An overview
  4. G. Sahoo, D. Mitra, and R. Pandit, Physics: Dynamo onset as a first-order transition: Lessons from a shell model formagnetohydrodynamics.
  5. 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.
  6. 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.
  7. 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
  8. 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]
  9. R. Pandit, S.S. Ray, and D. Mitra, Physics:  Dynamic multiscaling in turbulence.
  10. 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.
  11. .S. Ray, D. Mitra, P. Perlekar, and R. Pandit, Physics: Dynamic multiscaling in two-dimensional fluid turbulence.
  12. J.M. Kurdestany, R.V. Pai, and R. Pandit, Physics:The inhomogeneous extended bose-hubbard model: Mean-field theory.
  13. 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
  14. Ketki Verkhedkar, Karthik Raman, Nagasuma Chandra and Saraswathi Vishveshwara, BioinfomaticsMetabolome based reaction graphs of M. tuberculosis and M. leprae: A comparative network analysis.

2012

  1. 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]
  2. Mishra S., J Srinivasan and R S Nanjundiah, CES: Impact of temporal resolution on ITCZ rainfall.
  3. V. Shukla, M. Brachet and R. Pandit, Physics: Turbulence in the two-dimensional Fourier-truncated Gross-Pitaevskii equation
  4. A.R. Nayak and R. Pandit, Physics:Spiral-wave dynamics in ionically realistic mathematical models for human ventricular tissue: The effects of mechanical deformation.
  5. J.M. Kurdestany, R.V. Pai, S. Mukerjee, and R. Pandit, PhysicsPhases,transitions, and boundary conditions in a model of interacting bosons
  6. A.Gupta, P.Perlekar and R.Pandit, Physics: Two-dimensional, homogeneous,isotropic fluid turbulence with polymer additives.
  7. 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]
  8. Jain, D K, A Chakraborty and R S Nanjundiah, Meteorology and Atmospheric PhysicsaticsOn 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

  1. 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)]
  2. 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]
  3. 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]
  4. 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

  1. 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).
  2. Sahany S, V Venugopal and R S Nanjundiah, CESThe 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

  1. 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]
  2. 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]
  3. 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]
  4. 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)]
  5. Chakraborty, A., R S Nanjundiah and J Srinivasan, Meteorology and Atmospheric PhysicsaticsImpact of African Orography on Somali Jet. Intl. Journal of Climatology. [appears in eprints@iisc 2009, Meteorology and Atmospheric Physics 29 pp.983-992]

2008

  1. 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]
  2. 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 ]
  3. 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]
  4. Yeturu K, Chandra N, BioinformaticsPocketMatch: 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]
  5. Raman K, Yeturu K and Chandra N, BioinfomaticstargetTB: A target identification pipeline for Mycobacterium tuberculosis through an interactome, reactome and genome-scale structural analysis [appears in eprints@iisc, 2008]
  6. 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]
  7. Sahaney S and R S Nanjundiah, Meteorology and Atmospheric PhysicsaticsImpact of Convective Downdraft on Rainfall in an Aqua-planet model. Annales Geophysicae [appears in Annales Geophysicae@2008, 26(7) pp.1877-1887]
  8. Kumar S V, Nanjundiah R S, Thazhuthaveetil, M J, and Govindrajan R, SERCImpact 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

  1. 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.]
  2. 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]
  3. 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]
  4. 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]
  5. Poddar P., Chandra N., Ganapathiraju M., Sekar K., Klein-Seetharaman J., Reddy R.& Balakrishnan N, BioinfomaticsGenome sequence analysis using suffix arrays: Application leading to evolutionary insights. [appears in eprits@iisc, 2007]
  6. Khodade P, Prabhu R, Chandra N, Raha S, and Govindarajan R PhysicsParallel Implementation of Autodock. J. Appl. Crystallography [appears in J. Appl. Crystallogr, 2007]
  7. Karthik Raman, Preethi Rajagopalan and Nagasuma Chandra, BioinfomaticsHallmarks of Mycolic Acid Biosynthesis: A Comparative Genomics Study Proteins: Structure, Function and Bioinformatics [appears in eprints@iisc, 2007]
  8. Sahany S, V Venugopal and R S Nanjundiah, Meteorology and Atmospheric PhysicsaticsThe 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:

  1. 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]
  2. 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]