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’s 2018 Annual Report

Publications:

  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. 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]
  5. 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]
  6. 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]
  7. 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]
  8. 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]
  9. Mishra S., J Srinivasan and R S Nanjundiah, CES: Impact of temporal resolution on ITCZ rainfall.
  10. 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 ]
  11. 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]
  12. V. Shukla, M. Brachet and R. Pandit, Physics: Turbulence in the two-dimensional Fourier-truncated Gross-Pitaevskii equation
  13. A.R. Nayak and R. Pandit, Physics:Spiral-wave dynamics in ionically realistic mathematical models for human ventricular tissue: The effects of mechanical deformation.
  14. J.M. Kurdestany, R.V. Pai, S. Mukerjee, and R. Pandit, PhysicsPhases,transitions, and boundary conditions in a model of interacting bosons
  15. A.Gupta, P.Perlekar and R.Pandit, Physics: Two-dimensional, homogeneous,isotropic fluid turbulence with polymer additives.
  16. 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]
  17. 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]
  18. R.V. Pai, J.M. Kurdestany, K. Sheshadri, and R. Pandit, Physics: se-hubbard models in confining potentials: Inhomogeneous mean-field theory.
  19. R. Pandit, P. Perlekar, and S.S. Ray, Physics: Statistical properties of turbulence: An overview
  20. G. Sahoo, D. Mitra, and R. Pandit, Physics: Dynamo onset as a first-order transition: Lessons from a shell model formagnetohydrodynamics.
  21. 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.
  22. 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.
  23. 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
  24. 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]
  25. R. Pandit, S.S. Ray, and D. Mitra, Physics:  Dynamic multiscaling in turbulence.
  26. 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.
  27. 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).
  28. 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)]
  29. 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)]
  30. 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]
  31. S.S. Ray, D. Mitra, P. Perlekar, and R. Pandit, Physics: Dynamic multiscaling in two-dimensional fluid turbulence.
  32. J.M. Kurdestany, R.V. Pai, and R. Pandit, Physics:The inhomogeneous extended bose-hubbard model: Mean-field theory.
  33. 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
  34. 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].
  35. 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]
  36. 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]
  37. 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]
  38. 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]
  39. 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]
  40. 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]
  41. 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]
  42. 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]
  43. Ketki Verkhedkar, Karthik Raman, Nagasuma Chandra and Saraswathi Vishveshwara, Bioinfomatics: Metabolome based reaction graphs of M. tuberculosis and M. leprae: A comparative network analysis
  44. 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]
  45. 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]
  46. 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]
  47. 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]
  48. 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]
  49. 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]
  50. 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]
Publication that used SahasraT (Cray XC-40)

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. 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).
  7. 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).
  8. 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).
  9. 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).
  10. 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).

  11. 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).
  12. Naiwrit Karmodak, Eluvathingal D. Jemmis, Fragment approach to the electronic structure of tau-boron allotrope, Phys. Rev. B, 95, 165128 (2017).
  13. 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).
  14. 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).
  15. 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.

  16. 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).
  17. 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).

  18. 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).
  19. 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).
  20. 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.
  21. S. Khanna, A.S. Kiran, A. Choudhury, Seventh International Conference on Solidi cation Science and Processing (ICSSP-2018).
  22. F. Kaka, P.C. Ramamurthy, A. Choudhury, International Conference on Emerging Electronics (ICEE), IEEE-2018.
  23. Kumar Gayatri, Richa Mudgal, Narayanaswamy Srinivasan, and Sankaran Sandhya. “Use of designed sequences in protein structure recognition.” Biology direct 13, no. 1 (2018): 8.
  24. 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)
  25. 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)
  26. 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
  27. Engineering Defect Transition-Levels through van der Waals Heterostructure, A. Singh, A. Manjanath and Abhishek K. Singh, J. Phys. Chem. C 122, 24475 (2018)
  28. 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)
  29. Multiple Triple-Point Fermions in Heusler Compounds, R. K. Barik, R. L. Shinde, and Abhishek K. Singh, J. Phys. Cond. Mat. 30, 375702 (2018)
  30. Nonlinear Polarization and Low-Dissipation Ultrafast Optical Switching in Phosphorene, R. Shinde, and Abhishek K. Singh, J. Phys. Chem. C 122, 19146 (2018)
  31. 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)
  32. Pressure-Induced Topological Phase Transitions in CdGeSb2 and CdSnSb2, R. Juneja, R. Shinde, and Abhishek K. Singh, J. Phys. Chem. Lett. 9, 2202 (2018)
  33. 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)
  34. 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)
  35. 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)
  36. 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)
  37. 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)
  38. 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)
  39. 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)
  40. 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)
  41. 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
  42. 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.
  43. R. Mandal, P. J. Bhuyan, P. Chaudhury, C. Dasgupta and M. Rao (2019), Extreme active matter at high densities, submitted to Nature Physics.
  44. 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.
  45. Mit H. Naik and Manish Jain, Physical Review Letters, 121, 266401 (2018).
  46. Mit H. Naik and Manish Jain, Physical Review Materials, 2, 084002 (2018).
  47. Indrajit Maity, Prabal K. Maiti, and Manish Jain, Physical Review B, 97, 161406(R) (2018).
  48. Mit H. Naik and Manish Jain, Computer Physics Communications, 226, 114 (2018).
  49. Sudipta Kundu, Satadeep Bhattacharjee, Seung-Cheol Lee, and Manish Jain, Computer Physics Communications, 233, 261 (2018).
  50. Sahil Tippireddy, Raju Chetty, Krushna Kumari Raut, Mit H. Naik, Prashanta K. Mukharjee, Manish Jain, R. Nath, Krzysztof Wojciechowski, and Ramesh Chandra Mallik, Physical Chemistry Chemical Physics, 20, 28667 (2018).
  51. Sahil Tippireddy, Raju Chetty, Mit H. Naik, Manish Jain, Kamanio Chattopadhyay, and Ramesh Chandra Mallik, The Journal of Physical Chemistry C, 122, 8735 (2018).
  52. [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).
  53. 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).
  54. 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.
  55. 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
  56. 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
  57. 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
  58. 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
  59. 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).
  60. 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).
  61.  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).
  62. 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).
  63. 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).
  64. 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).
  65. 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)
  66. D. Prasad, P. Sharma, A. Babul, “Cool-Core Clusters : Role of BCG, Star Formation, and AGN-Driven Turbulence,” Astrophysical Journal, 863, 62 (2018)
  67. 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)
  68. 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)
  69. 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)
  70.  H. Maity, A.N. Muttathukattil and G. Reddy*, “Salt effects on protein folding thermodynamics”,J. Phys. Chem. Lett.,9, 5063, 2018.

  71.  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.
  72.   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.

  73.  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.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.]

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.

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. T. Dasgupta, S. N. Punnathanam and K. G. Ayappa, “Effect of functional groups on separating carbon dioxide from CO2/N2 gas mixtures using edge functionalized graphene nanoribbons”, Chem. Eng. Sci., 121, 279-291 (2015)

Publication that used Bluegene:/L

  1. Preeti Malakar, Thomas George, Sameer Kumar, Rashmi Mittal, Vijay Natarajan, Yogish Sabharwal, Vaibhav Saxena, Sathish Vadhiyar,SERC: A Divide and Conquer Strategy for Scaling Weather Simulations with Multiple Regions of Interest [appears in ACM/IEEE Supercomputing (SC 2012), at Salt Lake City, Utah]
  2. Swastibrata Bhattacharyya, Yoshiyuki Kawazoe, and Abhishek K. SinghSERC: Effect of the Edge Type and Strain on the Structural, Electronic and Magnetic Properties of the BNRs [appears in J Nanosci Nanotechnol @2012 12(3) pp 1899-902]
  3. 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]
  4. 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]
  5. 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]
  6. 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]
  7. 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]
  8. 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]
  9. Praveen Anand, KalidasYeturu and Nagasuma Chandra, Biochemistry: 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.
  10. V. Shukla, M. Brachet and R. Pandit, Physics: Turbulence in the two-dimensional Fourier-truncated Gross-Pitaevskii equation []
  11. A.R. Nayak and R. Pandit, Physics: Spiral-wave dynamics in ionically realistic mathematical models for human ventricular tissue
  12. J.M. Kurdestany, R.V. Pai, S. Mukerjee, and R. Pandit, Physics: Phases,transitions, and boundary conditions in a model of interacting bosons.
  13. A. Gupta, P. Perlekar, and R. Pandit, Physics: Two-dimensional, homogeneous,isotropic fluid turbulence with polymer additives. [appears in physics arXiv:1207.4774, 2012.
  14. U. Frisch, S.S. Ray, G. Sahoo, D. Banerjee, and R. Pandit., Physics: Real-space manifestations of bottlenecks in turbulence spectra.
  15. 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.
  16. R.V. Pai, J.M. Kurdestany, K. Sheshadri, and R. Pandit, Physics: Bose-hubbard models in confining potentials: Inhomogeneous mean-field theory.
  17. J.M. Kurdestany, R.V. Pai, and R. Pandit, Physics: The inhomogeneous extended bose-hubbard model: Mean-field theory.
  18. 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)
  19. R. Majumder, A.R. Nayak, and R. Pandit, Physics: An overview of spiral- and scroll-wave dynamics in mathematical models for cardiac tissue.
  20. R. Majumder, A. R. Nayak, and R. Pandit, Physics: Scroll-wave dynamics in human cardiac tissue: lessons from a mathematical model with inhomogeneties and fiber architecture.
  21. 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]
  22. 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]
  23. 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)]
  24. 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)]
  25. 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]
  26. R. Pandit, P. Perlekar, and S.S. Ray, Physics: Statistical properties of turbulence: An overview. Pramana.
  27. 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)]
  28. 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.
  29. T.K. Shajahan, S. Sinha, and R. Pandit, Physics: The mathematical modelling of inhomogeneities in ventricular tissue
  30. U. Frisch, S. Kurien, R. Pandit, W. Pauls, S.S. Ray, Physics: A. Wirth, and J-Z. Zhu. Hyperviscosity, galerkin truncation and bottlenecks in turbulence.
  31. 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.
  32. R. Pandit, S.S. Ray, and D. Mitra, Physics: Dynamic multiscaling in turbulence.
  33. 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.
  34. T.K. Shajahan, S. Sinha, and R. Pandit, Physics: Spiral-wave dynamics depends sensitively on inhomogeneities in mathematical models for ventricular tissue.
  35. R.V. Pai, K. Sheshadri, and R. Pandit, Physics: Mean-field theory for interacting spin-1 bosons on a lattice.
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]