Last modified: September 22 2020.
Contact: hpchelp [at] iitd.ac.in

Publications



    2020

  1. S. Garg, A. Bajpai and Mausam
    'Symbolic Network: Generalized Neural Policies for Relational MDPs'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:2002.07375
  2. R. Bansal, S. Tuli, R. Paul and Mausam
    'ToolNet: Using Commonsense Generalization for Predicting Tool Use for Robot Plan Synthesis'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:2006.05478
  3. R. Mishra, L. M. Behera and S. Rana
    'Binding of raloxifene to human complement fragment 5a (hC5a): a perspective on cytokine storm and COVID19'
    Journal of Biomolecular Structure and Dynamics (2020 ★ COVID19 Research from External)
    DOI:10.1080/07391102.2020.1820381
  4. S. Sharma and S. Deep
    'In-Silico Drug Repurposing for Targeting SARS-CoV-2 Mpro'
    ChemRxiv (2020)
    DOI:10.26434/chemrxiv.12210845.v1
  5. Shobhna, M. Kumari, and H. K. Kashyap)
    'A coarse-grained model of dimethyl sulfoxide for molecular dynamics simulations with lipid membranes'
    The Journal of Chemical Physics (2020)
    DOI:10.1063/5.0014614
  6. S. Borkotoky and M. Banerjee
    'A computational prediction of SARS-CoV-2 structural protein inhibitors from Azadirachta indica (Neem)'
    Journal of Biomolecular Structure and Dynamics (2020)
    DOI:10.1080/07391102.2020.1774419
  7. P. Pandey, P. AP, V. Kyatham, D. Mishra and T. R. Dastidar
    'Target-Independent Domain Adaptation for WBC Classification using Generative Latent Search'
    IEEE Transactions on Medical Imaging (2020)
    DOI:10.1109/TMI.2020.3009029
  8. K. Kolluru, S. Aggarwal, V. Rathore, Mausam, S. Chakrabarti
    'IMoJIE: Iterative Memory-Based Joint Open Information Extraction'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:2005.08178v1
  9. C. Bansal, A. Singla, A. K. Singh, H. O. Ahlawat, M. Jain, P. Singh, P. Kumar, R. Saha, S. Taparia, S. Yadav and A. Seth
    'Characterizing The Evolution Of Indian Cities Using Satellite Imagery And Open Street Maps'
    ACM SIGCAS Conference on Computing and Sustainable Societies (2020)
    DOI:10.1145/3378393.3402258
  10. A. Tyagi, S. Ambekar, P. Pandey and Prathosh AP
    'Unsupervised Domain Adaptation for Semantic Segmentation of NIR Images through Generative Latent Search'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:2006.08696v2
  11. H. Gupta, S. Pradhan, R. Gogia, S. Srirangarajan, J. Phirani, and S. Ranu
    'Deep Learning-Based Automatic Horizon Identification from Seismic Data'
    Society of Petroleum Engineers (2020)
    DOI:10.2118/196087-MS
  12. M. Goyal, V. Srivastava and A. P. Prathosh
    'Detection of Glottal Closure Instants from Raw Speech using Convolutional Neural Networks'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:1804.10147
  13. P. Pandey, AP Prathosh, M. Kohli and J. Pritchard
    'Guided Weak Supervision for Action Recognition with Scarce Data to Assess Skills of Children with Autism'
    AAAI Conference on Artificial Intelligence (2020)
    DOI:10.1609/aaai.v34i01.5383
  14. P. Pandey, M. Raman, S. Varambally and AP Prathosh
    'Discrepancy Minimization in Domain Generalization with Generative Nearest Neighbors'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:2007.14284
  15. A. K. Mondal, H. Asnani, P. Singla and AP Prathosh
    'To Regularize or Not To Regularize? The Bias Variance Trade-off in Regularized AEs'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:2006.05838v1
  16. AP Prathosh, V. Srivastava, M. Mishra
    'Adviiiersarial Approximate Inference for Speech to Electroglottograph Conversion'
    IEEE/ACM Transactions on Audio, Speech, and Language Processing (2020)
    DOI:10.1109/TASLP.2019.2942140
  17. A. K. Mondal, S. P. Chowdhury, A. Jayendran, P. Singla, H. Asnani, Prathosh AP
    'MaskAAE: Latent space optimization for Adversarial Auto-Encoders'
    arXiv.org e-Print archive (2020)
    arXiv:arXiv:1912.04564
  18. D. Mishra, A. Jayendran and Prathosh A. P.
    'Effect of the Latent Structure on Clustering With GANs'
    IEEE Signal Processing Letters (2020)
    DOI:10.1109/LSP.2020.2996935
  19. Shambo Bhattacharya and D. K. Dubey
    'Effect of aggrecan degradation on the nanomechanics of hyaluronan in extra-fibrillar matrix of annulus fibrosus: A molecular dynamics investigation'
    Journal of the Mechanical Behavior of Biomedical Materials (2020)
    DOI:10.1016/j.jmbbm.2020.103752
  20. P. Basera, M. Kumar, S. Saini, and S. Bhattacharya
    'Reducing lead toxicity in the methylammonium lead halide MAPbI3: Why Sn substitution should be preferred to Pb vacancy for optimum solar cell efficiency'
    PHYSICAL REVIEW B (2020)
    DOI:10.1103/PhysRevB.101.054108
  21. Md. S. Hassan, P. Basera, S. Bera, M.Mittal, S.Ray, S. Bhattacharya and S. Sapra
    'Enhanced Photocurrent Owing to Shuttling of Charge Carriers across 4-Aminothiophenol-Functionalized MoSe2–CsPbBr3 Nanohybrids'
    ACS Applied Materials & Interfaces (2020)
    DOI:10.1021/acsami.9b20050
  22. S. Bishnoia, S. Singh, R. Ravinder, M. Bauchy, N. N. Gosvami, H. Kodamana and N. M. A. Krishnan
    'Predicting Young's modulus of oxide glasses with sparse datasets using machine learning'
    Journal of Non-Crystalline Solids (2020)
    DOI:10.1016/j.jnoncrysol.2019.119643
  23. R. Ravinder, P. Garg and N. M. A. Krishnan
    'Glass Transition and Crystallization in Hexagonal Boron Nitride: Crucial Role of Orientational Order'
    Advanced Theory and Simulations (2020)
    DOI:10.1002/adts.201900174
  24. N. K. Bhatia, P. Modi, S. Sharma, and S. Deep
    'Quercetin and Baicalein Act as Potent Antiamyloidogenic and Fibril Destabilizing Agents for SOD1 Fibrils'
    ACS Chemical Neuroscience (2020)
    DOI:10.1021/acschemneuro.9b00677
  25. K. Kumar, V. Khatri, F. Parveen, H. K. Kashyap and S. Upadhyayula
    'Synthesis of an oxygenated fuel additive from a waste biomass derived aldehyde using a green catalyst: an experimental and DFT study'
    Sustainable Energy & Fuels (2020)
    DOI:10.1039/D0SE00100G
  26. S. Kaur, A. Gupta and H. K. Kashyap
    'How Hydration Affects the Microscopic Structural Morphology in a Deep Eutectic Solvent'
    The Journal of Physical Chemistry (2020)
    DOI:10.1021/acs.jpcb.9b11753
  27. H. S. Dhattarwal, R. C. Remsing and H. K. Kashyap
    'How Flexibility of the Nanoscale Solvophobic Confining Material Promotes Capillary Evaporation of Ionic Liquids'
    The Journal of Physical Chemistry (2020)
    DOI:10.1021/acs.jpcc.9b11755
  28. Shobhna, M. Kumari and H. K.Kashyap
    'Susceptibility of biomembrane structure towards amphiphiles, ionic liquids, and deep eutectic solvents'
    Advances in Biomembranes and Lipid Self-Assembly (2020)
    DOI:10.1016/bs.abl.2020.02.001
  29. J. V. Puthussery, A. Singh, P. Rai, D. Bhattu, V. Kumar, P. Vats, M. Furger, N. Rastogi, J. G. Slowik, D. Ganguly, A. S. H. Prevot, S. N. Tripathi and V. Verma
    'Real-Time Measurements of PM2.5 Oxidative Potential Using a Dithiothreitol Assay in Delhi, India'
    Environmental Science & Technology Letters (2020)
    DOI:10.1021/acs.estlett.0c00342
  30. R. Bansal, P. Srivastava, A. S.Rathore and P. Chokshi
    'Population balance modelling of aggregation of monoclonal antibody based therapeutic proteins'
    Chemical Engineering Science (2020)
    DOI:10.1016/j.ces.2020.115479
  31. A. Mishra, R. Bansal, S. Sreenivasan, R. Dash, S. Joshi, R. Singh, A. S. Rathore and G. Goel
    'Structure-Based Design of Small Peptide Ligands to Inhibit EarlyStage Protein Aggregation Nucleation'
    Journal of Chemical Information and Modeling (2020)
    DOI:10.1021/acs.jcim.0c00226
  32. A. H. Thaker and V. V. Buwa
    'Separation of Liquid‐Liquid Dispersion in a Batch Settler: CFD‐PBM Simulations Incorporating Interfacial Coalescence'
    AIChE Journal (2020)
    DOI:10.1002/aic.16983
  33. S. Gupta and P. Chokshia)
    'Confinement-induced ordering of grafted nanoparticles aided by diblock copolymers editors-pick'
    Journal of Applied Physics (2020)
    DOI:10.1063/1.5140738
  34. S. Gupta and P. Chokshi
    'Diblock copolymer templated self-assembly of grafted nanoparticles under circular pore confinement'
    Journal of Soft Matter (2020)
    DOI:10.1039/D0SM00124D
  35. S. Saroha, K. Chakraborty, S. S. Sinha, and S. Lakshmipathy
    'An OpenFOAM-based Evaluation of PANS Methodology in Conjunction with Non-Linear Eddy Viscosity in Simulating Flow Past a Heated Cylinder'
    Journal of Applied Fluid Mechanics (2020)
    DOI:10.36884/jafm.13.05.30894
  36. S. Saroha, K. Chakraborty, S. S. Sinha and S. Lakshmipathy
    'Evaluation of PANS Methodology With Nonlinear Eddy Viscosity Closure: Flow Past a Heated Sphere '
    Journals of Fluids Engineering (2020)
    DOI:10.1115/1.4047233
  37. G. Shrivastav, T. S. Khan, M. Agarwal and M. A. Haider
    'Elucidating the role of solvents in acid catalyzed dehydration of biorenewable hydroxy-lactones'
    Reaction Chemistry and Engineering (2020)
    DOI:10.1039/C9RE00261H
  38. S. Saxena, T. S. Khan, F. Jalid, M. Ramtekeb and M. A. Haider
    'In silico high throughput screening of bimetallic and single atom alloys using machine learning and ab initio microkinetic modelling'
    Journal of Materials Chemistry A (2020)
    DOI:10.1039/c9ta07651d
  39. Conference Presentations

    genconf("","","Deep learning-based automatic horizon identification from seismic data","SPE Annual Technical Conference and Exhibition 2019, ATCE 2019; Calgary; Canada","30 September 2019 through 2 October 2019");


      2019

    1. H. Gupta, S. Pradhan, R. Gogia, S. Srirangarajan, J. Phirani, and S. Ranu
      'Deep Learning-Based Automatic Horizon Identification from Seismic Data'
      Society of Petroleum Engineers (2020)
      DOI:10.2118/196087-MS
    2. N. M. A. Krishnan, R. Ravinder, R. Kumar, Y. L. Pape, G. Sant and M. Bauchy
      'Density–stiffness scaling in minerals upon disordering: Irradiation vs. vitrification'
      Acta Materialia (2019)
      DOI:10.1016/j.actamat.2019.01.015
    3. A. Upadhyay, S. Dey and P. Goyal
      'A comparative assessment of regional representativeness of EDGAR and ECLIPSE emission inventories for air quality studies in India'
      Atmospheric Environment (2019)
      DOI:10.1016/j.atmosenv.2019.117182
    4. H. S. Dhattarwal and H. K. Kashyap)
      'Molecular dynamics investigation of wetting-dewetting behavior of model carbon material by 1-butyl-3-methylimidazolium acetate ionic liquid nanodroplet'
      The Journal of Chemical Physics (2019)
      DOI:10.1063/1.5131851
    5. R. Mathur and K. AchutaRao
      'A modelling exploration of the sensitivity of the India’s climate to irrigation'
      Climate Dynamics (2019)
      DOI:10.1007/s00382-019-05090-8
    6. K. Chakraborty, S. Saroha and S. S. Sinha
      'An Openfoam-based Extension of Low-re K-epsilon Model to the Partially-averaged Navier-stokes (pans) Methodology FOR Simulating Separated Flows with Heat Transfer'
      Journal of Fluids Engineering (2019)
      DOI:10.1115/1.4045209
    7. N. Keswani and P. Das
      'On the micromagnetic behavior of dipolar-coupled nanomagnets in defective square artificial spin ice systems'
      Journal of Applied Physics (2019)
      DOI:10.1063/1.5127262
    8. P. Kumari and H. K. Kashyap
      'DMSO induced dehydration of heterogeneous lipid bilayers and its impact on their structures'
      The Journal of Chemical Physics (2019)
      DOI:10.1063/1.5127852
    9. R. Ravinder, A. Kumar, R. Kumar, P. Vangla and N. M. A. Krishnan
      'Irradiation‐induced brittle‐to‐ductile transition in α‐quartz'
      Journal of the American Ceramic Society (2019)
      DOI:10.1111/jace.16951
    10. K. R. Prakash, V. Pant and T. Nigam
      'Effects of the Sea Surface Roughness and Sea Spray‐Induced Flux Parameterization on the Simulations of a Tropical Cyclone'
      Journal of Geophysical Research: Atmospheres (2019)
      DOI:10.1029/2018JD029760
    11. M. Chandra, T. S. Khan, R. Shukla, S. Ahamad, A. Gupta, S. Basu, M. A. Haider and R. S. Dhaka
      'Diffusion coefficient and electrochemical performance of NaVO3 anode in Li/Na batteries'
      Electrochimica Acta (2019)
      DOI:10.1016/j.electacta.2019.135293
    12. P. Khan and G. Goel
      'Martini Coarse-Grained Model for Clay–Polymer Nanocomposites'
      The Journal of Physical Chemistry B 2019 (2019)
      DOI:10.1021/acs.jpcb.9b06708
    13. S. Gupta and P. Chokshi
      'Interaction potential between polymer grafted nanosheets in an architecturally dissimilar polymer matrix'
      Chemical Engineering Science (2019)
      DOI:10.1016/j.ces.2019.115184
    14. S. Gupta and P. Chokshi
      'Self-assembly of grafted nanoparticles in the lamellar mesophase of a symmetric triblock copolymer'
      Soft Matter (2019)
      DOI:10.1039/C9SM01240K
    15. S. Tanweer, A. Dewan and S. Sanghi
      'Influence of three-dimensional wake transition on heat transfer from a square cylinder near a moving wall'
      International Journal of Heat and Mass Transfer (2019)
      DOI:10.1016/j.ijheatmasstransfer.2019.118986
    16. P. Basera, S. Saini and S. Bhattacharya
      'Self energy and excitonic effect in (un)doped TiO2 anatase: a comparative study of hybrid DFT, GW and BSE to explore optical properties'
      Journal of Materials Chemistry C (2019)
      DOI:10.1039/c9tc05002g
    17. P. Kumari, M. Kumari and H. K. Kashyap
      'Counter-effects of ethanol and cholesterol on the heterogeneous PSM-POPC lipid membrane: A molecular dynamics simulation study'
      Journal of Physical Chemistry (2019)
      DOI:10.1021/acs.jpcb.9b07107
    18. A. Mittal, A. M. Changani and S. Taparia
      'What limits the primary sequence space of natural proteins?'
      Journal of Biomolecular Structure and Dynamics (2019)
      DOI:10.1080/07391102.2019.1682051
    19. U. Anjum, M. Agarwal, T. S. Khan and M. A. Haider
      'Mechanistic Elucidation of Surface Cation Segregation in Double Perovskite PrBaCo2O5+δ Material using MD and DFT Simulations for Solid Oxide Fuel Cells'
      International Journal of Ionics The Science and Technology of Ionic Motion (2019)
      DOI:10.1007/s11581-019-03318-5
    20. K. K. Sandeep and V. Pant
      'Riverine freshwater plume variability in the Bay of Bengal using wind sensitivity experiments'
      Deep Sea Research Part II: Topical Studies in Oceanography (2019)
      DOI:10.1016/j.dsr2.2019.104649
    21. K. R. Prakash and V. Pant
      'On the wave-current interaction during the passage of a tropical cyclone in the Bay of Bengal'
      Deep Sea Research Part II: Topical Studies in Oceanography (2019)
      DOI:10.1016/j.dsr2.2019.104658
    22. T. Nigam, K. R. Prakash and V. Pant
      'An assessment of the impact of oceanic initial conditions on the interaction of upper ocean with the tropical cyclones in the Arabian Sea'
      Journal of Operational Oceanography (2019)
      DOI:10.1080/1755876X.2019.1658567
    23. C. Singh, D. Ganguly and P. Sharma
      'Impact of West Asia, Tibetan Plateau and local dust emissions on intra-seasonal oscillations of the South Asian monsoon rainfall'
      Climate Dynamics (2019)
      DOI:10.1007/s00382-019-04944-5
    24. Jayadeva, H. Pant, M. Sharma and S. Soman
      'Twin Neural Networks for the classification of large unbalanced datasets'
      Neurocomputing (2019)
      DOI:10.1016/j.neucom.2018.07.089
    25. N. Sisodia, S. Komineas and P. K. Muduli
      'Chiral skyrmion auto-oscillations in a ferromagnet under spin-transfer torque'
      Physical Review B (2019)
      DOI:10.1103/PhysRevB.99.184441
    26. P. Kumari and H. K. Kashyap
      'Sensitivity and Resilience of Phosphatidylcholine and Phosphatidylethanolamine Lipid Membranes against Cholinium Glycinate Biocompatible Ionic Liquid'
      The Journal of Physical Chemistry B (2019)
      DOI:10.1021/acs.jpcb.9b02800
    27. N. D. Pawar, S. R. Kale, S. S. Bahga, H. Farhat and S. Kondaraju
      'Study of Microdroplet Growth on Homogeneous and Patterned Surfaces Using Lattice Boltzmann Modeling'
      Journal of Heat Transfer (2019)
      DOI:10.1115/1.4043175
    28. R. Saroha, T. S. Khan, M. Chandra, R. Shukla, A. K. Panwar, A. Gupta, M. A. Haider, S. Basu and R. S. Dhaka
      'Electrochemical Properties of Na0.66V4O10 Nanostructures as Cathode Material in Rechargeable Batteries for Energy Storage Applications'
      ACS Omega (2019)
      DOI:10.1021/acsomega.9b00105
    29. P. Pant and B. Jayaram
      'C5′ omitted DNA enhances bendability and protein binding'
      Biochemical and Biophysical Research Communications (2019)
      DOI:10.1016/j.bbrc.2019.05.051
    30. D. Dey, S. I. Siddiqui, P. Mamidi, S. Ghosh, C. S. Kumar, S. Chattopadhyay, S. Ghosh, M. Banerjee
      'The effect of amantadine on an ion channel protein from Chikungunya virus'
      PLoS Neglected Tropical Diseases (2019)
      DOI:10.1371/journal.pntd.0007548
    31. K. Bisht, V. Banerjee, P. Milewski and A. Majumdar
      'Magnetic nanoparticles in a nematic channel: A one-dimensional study'
      Physical Review E (2019)
      DOI:10.1103/PhysRevE.100.012703
    32. S. Sainia, P. Basera, E. Arora, and S. Bhattacharya
      'Electronic structure and thermodynamic stability of ternary clusters (Ni1Mg1Ox)'
      AIP Conference Proceedings (2019)
      DOI:10.1063/1.5113029
    33. P. Baseraa, S. Saini, E. Arora, A. Singh, and S. Bhattacharya
      'Electronic, magnetic and optical properties of C, N-doped TiO2 anatase: A hybrid density functional study '
      AIP Conference Proceedings (2019)
      DOI:10.1063/1.5113233
    34. S. K. Shobhn and H. K. Kashyap
      'Insights Gained from Refined Force-Field for Pure and Aqueous Ethylene Glycol through Molecular Dynamics Simulations'
      The Journal of Physical Chemistry B (2019)
      DOI:10.1021/acs.jpcb.9b03950
    35. A. Bupathy, V. Banerjee, and J. Carrey
      'Maximal tunnel magnetoresistance in magnetic nanoparticle arrays with perpendicular anisotropy'
      American Physical Society (2019)
      DOI:10.1103/PhysRevB.100.064420
    36. N. D. Pawar, S. S. Bahga, S. R. Kale, and S. Kondaraju
      'Symmetric and asymmetric coalescence of droplets on a solid surface in the inertia-dominated regime'
      Physics of Fluids (2019)
      DOI:10.1063/1.5119014
    37. N. Sisodia and P. K. Muduli
      'Simultaneous enhancement of spin-torque diode sensitivity and frequency by voltage controlled magnetic anisotropy and parametric synchronization'
      Applied Physics Letters (2019)
      DOI:10.1063/1.5121915
    38. S. Husain, V. Barwal, A. Kumar, R. Gupta, N. Behera, S. Hait, N. K. Gupta, P. Svedlindh and S. Chaudhary
      'Multi-jump magnetization switching in Co2FeAl full Heusler alloy thin films: Experiments and simulations'
      Journal of Magnetism and Magnetic Materials (2019)
      DOI:10.1016/j.jmmm.2019.165258
    39. J. Rivera1, J. Berjikian, R. Ravinder, H. Kodamana, S. Das, N. Bhatnagar, M. Bauchy and N. M. A. Krishnan
      'Glass Fracture Upon Ballistic Impact: New Insights From Peridynamics Simulations'
      Frontiers in Materials (2019)
      DOI:10.3389/fmats.2019.00239
    40. S. Kaur, A. Malik and H. K. Kashyap
      'Anatomy of Microscopic Structure of Ethaline Deep Eutectic Solvent Decoded through Molecular Dynamics Simulations'
      The Journal of Physical Chemistry B (2019)
      DOI:10.1021/acs.jpcb.9b06624
    41. A. K. Shukla and A. Dewan
      'Flow and thermal characteristics of jet impingement on a flat plate for small nozzle to plate spacing using LES'
      International Journal of Thermal Sciences (2019)
      DOI:10.1016/j.ijthermalsci.2019.106005
    42. S. Bishnoi, S. Singh, R. Ravinder, M. Bauchy, N. N. Gosvami, H. Kodamana and N. M. A. Krishnan
      'Predicting Young's modulus of oxide glasses with sparse datasets using machine learning'
      Journal of Non-Crystalline Solids (2019)
      DOI:10.1016/j.jnoncrysol.2019.119643
    43. S. Husain, N. Sisodia, A. K. Chaurasiya, A. Kumar, J. P. Singh, B. S. Yadav, S. Akansel, K. H. Chae, A. Barman, P. K. Muduli, P. Svedlindh and S. Chaudhary
      'Observation of Skyrmions at Room Temperature in Co2FeAl Heusler Alloy Ultrathin Film Heterostructures'
      Scientific Reports (2019)
      DOI:10.1038/s41598-018-35832-3
    44. N. Sisodia and P. K. Muduli
      'Thermal Decay of a Single Néel Skyrmion via Helicity Slip in a Nanodisk'
      Physica Status Solidi - Rapid Research Letters (2019)
      DOI:10.1002/pssr.201900525
    45. N. K. Singh and B. Premachandran
      'Saturated film boiling over a circular cylinder subjected to horizontal cross-flow in the mixed regime'
      Physics of Fluids (2019)
      DOI:10.1063/1.5099075
    46. S. Dhawan, S. Ghosh, R. Ravinder, S. S. Bais, S. Basak, N. M. A. Krishnan, M. Agarwal, M. Banerjee and V. Haridas
      'Redox Sensitive Self-Assembling Dipeptide for Sustained Intracellular Drug Delivery'
      Bioconjugate Chemistry (2019)
      DOI:10.1021/acs.bioconjchem.9b00532
    47. P. Basera, S. Saini, E. Arora, A. Singh, M. Kumar and S. Bhattacharya
      'Stability of non-metal dopants to tune the photo-absorption of Tio2 at realistic temperatures and oxygen partial pressures: A hybrid Dft study'
      Scientific Reports (2019)
      DOI:10.1038/s41598-019-47710-7
    48. R. Singh, P. Basera, S. Bhattacharya and S. Sapra
      'Band Gap Engineering in Cs2(NaxAg1-x)BiCl6 Double Perovskite Nanocrystals'
      The Journal of Physical Chemistry Letters (2019)
      DOI:10.1021/acs.jpclett.9b02168
    49. U. Anjum, T. S. Khan, M. Agarwal and M. A. Haider
      'Identifying the Origin of the Limiting Process in a Double Perovskite PrBa0.5Sr0.5Co1.5Fe0.5O5+δ Thin-Film Electrode for Solid Oxide Fuel Cells'
      ACS Applied Materials & Interfaces (2019)
      DOI:10.1021/acsami.9b06666
    50. N. Parashar, S. S. Sinha and B. Srinivasan
      'Lagrangian evaluations of viscous models for velocity gradient dynamics in non-stationary turbulence'
      International Journal of Heat and Fluid Flow (2019)
      DOI:10.1016/j.ijheatfluidflow.2019.108429
    51. N. Parashar, S. S. Sinha and B. Srinivasan
      'Lagrangian investigations of velocity gradients in compressible turbulence: lifetime of flow-field topologies'
      Journal of Fluid Mechanics (2019)
      DOI:10.1017/jfm.2019.308
    52. S. Saini, P. Basera, E. Arora and S. Bhattacharya
      'Unraveling Thermodynamic Stability, Catalytic Activity, and Electronic Structure of [TMxMgyOz]+/0/– Clusters at Realistic Conditions: A Hybrid DFT and ab Initio Thermodynamics Study'
      The Journal of Physical Chemistry C (2019)
      DOI:10.1021/acs.jpcc.9b01619
    53. A. Eleyedath, S. S. Kar and A. K. Swamy
      'Modelling of expansion ratio and half-life of foamed bitumen using gene expression programming'
      International Journal of Pavement Engineering (2019)
      DOI:10.1080/10298436.2019.1609675
    54. A. Gupta, S. Kaur and H. K. Kashyap
      'How Water Permutes the Structural Organization and Microscopic Dynamics of Cholinium Glycinate Biocompatible Ionic Liquid'
      The Journal of Physical Chemistry B (2019)
      DOI:10.1021/acs.jpcb.8b10235
    55. M. I. Alam, T. S. Khan and M. A. Haider
      'Alternate Biobased Route To Produce δ-Decalactone: Elucidating the Role of Solvent and Hydrogen Evolution in Catalytic Transfer Hydrogenation'
      ACS Sustainable Chemistry & Engineering (2019)
      DOI:10.1021/acssuschemeng.8b05014
    56. M. Gupta, T. S. Khan, M. Agarwal and M. A. Haider
      'Noncovalent Interactions of Biogenic Impurities with Transition Metal Catalyst Surfaces'
      Noncovalent Interactions in Catalysis (Book Chapter) (2019)
      DOI:10.1039/9781788016490-00527
    57. N. Parashar, B. Srinivasan and S. S. Sinha
      'Evaluation of Cubic-Spline Based Gas Kinetic Method for Simulating Compressible Turbulence'
      Journal of Applied Fluid Mechanics (2019)
      DOI:10.29252/jafm.12.05.29664
    58. N. Kumari, U. Anjum, M. A. Haider and S. Basu
      'Oxygen Anion Diffusion in Doped Ceria MxCe1-xO2-0.5x(M=Gd, Sm and Pr): A Molecular Dynamics Simulation Study'
      MRS Advances (2019)
      DOI:10.1557/adv.2019.165
    59. N. Kumari, M. A. Haider, P. K. Tiwari and S. Basu
      'Carbon dioxide reduction on the composite of copper and praseodymium-doped ceria electrode in a solid oxide electrolysis cells'
      International Journal of Ionics The Science and Technology of Ionic Motion (2019)
      DOI:10.1007/s11581-019-02837-5
    60. A. Gupta, S. Kaur, and H. K. Kashyap
      'How Water Permutes the Structural Organization and Microscopic Dynamics of Cholinium Glycinate Biocompatible Ionic Liquid'
      The Journal of Physical Chemistry B (2019)
      DOI:10.1021/acs.jpcb.8b10235
    61. Jayadeva, H. Pant, M. Sharma and S. Soman
      'Twin Neural Networks for the classification of large unbalanced datasets'
      Neurocomputing (2019)
      DOI:10.1016/j.neucom.2018.07.089
    62. F. Jalid, T. S. Khan and M. A. Haider
      'In-silico screening of Pt-based bimetallic alloy catalysts using ab initio microkinetic modeling for non-oxidative dehydrogenation of ethanol to produce acetaldehyde'
      MRS Communications (2019)
      DOI:10.1557/mrc.2019.6
    63. A. Anand, M. Bhowmick, S. K. Mishra, S. Sahany and C. V. R. Telukuntla
      'Response of Indian monsoon to increase of resolution in NCAR-CAM5'
      Atmospheric Research (2019)
      DOI:10.1016/j.atmosres.2019.01.015
    64. S. Tanveer, S. Sanghi and A. Dewan
      'Influence of wake confinement and buoyancy on flow past a square cylinder'
      Fluid Dynamics Research (2019)
      DOI:10.1088/1873-7005/ab0319
    65. S. Saroha, S. S. Sinha and S. Lakshmipathy
      'Evaluation of PANS method in conjunction with non-linear eddy viscosity closure using OpenFOAM'
      International Journal of Numerical Methods for heat and Fluid Flow (2019)
      DOI:10.1108/HFF-09-2018-0529
    66. R. Ravinder, R. Kumar, M. Agarwal, and N. M. A. Krishnan
      'Evidence of a two-dimensional glass transition in graphene: Insights from molecular simulations'
      Scientific Reports (2019)
      DOI:10.1038/s41598-019-41231-z
    67. M. Anand, V. Banerjee, and J. Carrey
      'Relaxation in one-dimensional chains of interacting magnetic nanoparticles: Analytical formula and kinetic Monte Carlo simulations'
      Physical Review B (2019)
      DOI:10.1103/PhysRevB.99.024402

      Conference Presentations


      1. H. Gupta, S. Pradhan, R. Gogia, S. Srirangarajan, J. Phirani and S. Ranu presented in Deep learning-based automatic horizon identification from seismic data held at SPE Annual Technical Conference and Exhibition 2019, ATCE 2019; Calgary; Canada (30 September 2019 through 2 October 2019)
      2. H. Jain, V. Balasubramanian, B. Chunduri and M. Varma presented in Slice: Scalable Linear Extreme Classifiers Trained on 100 Million Labels for Related Searches held at ACM International Conference on Web Search and Data Mining, Melbourne, Australia (February, 2019)
      3. S. Garg, A. Bajpai and Mausam presented in Size independent neural transfer for RDDL planning held at 29th International Conference on Automated Planning and Scheduling, ICAPS 2019; Berkeley; United States (11 July 2019 through 15 July, 2019)
      4. S. Wadhwa, A. Prasad, S. Ranu, A. Bagchi and S. Bedathur presented in Efficiently answering regular simple path queries on large labeled networks held at To appear in Intl. Conference on Management of Data (SIGMOD 2019) (June-July, 2019)
      5. C. F. Yuen, A. P. Singh, S. Goyal, S. Ranu and A. Bagchi presented in Beyond Shortest Paths: Route Recommendations for Ride-sharing held at To appear in The Web Conference (formerly WWW) (May, 2019)
      6. L. Madaan, A. Sharma, P. Khandelwal, S. Goel, P. Singla, and A. Seth presented in Price Forecasting & Anomaly Detection for Agricultural Commodities in India held at ACM SIGCAS Conference on Computing and Sustainable Societies (July 03 - 05, 2019)
      7. D. Goswami, S.B. Tripathi, S. Jain, S. Pathak and A. Seth presented in Towards Building a District Development Model for India Using Census Data held at ACM SIGCAS Conference on Computing and Sustainable Societies (July 3 – 5, 2019)
      8. Gaurav Nath and Bahni Ray presented in Lattice boltzmann simulations of amphiphilic janus spheres held at Discrete Simulation of Fluid Dynamics, Bangalore, India (2019)
      9. A. Chatterjee, D. K. Dubey and S. K. Sinha presented in Investigating Nanoscale Friction in Articular Cartilage using Molecular Dynamics Simulations held at International Tribology Conference Sendai 2019, September, Sendai, Japan (2019)


      2018

    1. A. Eleyedath, and A. K. Swamy
      'Prediction of density and viscosity of bitumen'
      Petroleum Science and Technology (2018)
      DOI:10.1080/10916466.2018.1511594
    2. N. M. A. Krishnan, Y. L. Pape, G. Sant and M. Bauchy
      'Effect of irradiation on silicate aggregates’ density and stiffness'
      Journal of Nuclear Materials (2018)
      DOI:10.1016/j.jnucmat.2018.10.009
    3. Md. I. Alam, S. De, T. S. Khan, M. A. Haider and B. Saha
      'Acid functionalized ionic liquid catalyzed transformation of non-food biomass into platform chemical and fuel additive'
      Industrial Crops and Products (2018)
      DOI:10.1016/j.indcrop.2018.07.036
    4. A. K. Shukla and A. Dewan
      'OpenFOAM based LES of slot jet impingement heat transfer at low nozzle to plate spacing using four SGS models'
      Heat and Mass Transfer (2018)
      DOI:10.1007/s00231-018-2470-8
    5. E. Arora, S. Saini, P. Basera, M. Kumar, A. Singh, and S. Bhattacharya
      'Elucidating the Role of Temperature and Pressure to the Thermodynamic Stability of Charged Defects in Complex Metal-Hydrides: A Case Study of NaAlH4'
      The Journal of Physical Chemistry C (2018)
      DOI:10.1021/acs.jpcc.8b08687
    6. S. Usmani, M. Lepesant, A. Bupathy, T. Blon, L.-M. Lacroix, V. Banerjee, B. Chaudret, and J. Carrey
      'Tunnel magnetoresistance and cotunneling in assemblies of chemically synthesized FeCo nanoparticles'
      PHYSICAL REVIEW B (2018)
      DOI:10.1103/PhysRevB.98.104433
    7. N. Keswani and P. Das
      'Magnetization reversal and emergent magnetic monopole-like state in square artificial spin ice vertex with defects'
      AIP Advances (2018)
      DOI:10.1063/1.5042803
    8. D. Khandelwal, S. Agrawal, P. Singla and C. Arora
      'Exploiting Test Time Evidence to Improve Predictions of Deep Neural Networks'
      arXiv.org e-Print archive (2018)
      arXiv:arXiv:1811.09796
    9. N. K. Singh and B. Premachandran)
      'Mixed regime of film boiling over a horizontal cylinder in an upward flow of saturated liquid'
      Physics of Fluids (2018)
      DOI:10.1063/1.5063510
    10. T. S. Khan, F. Jalid and M. A. Haider
      'First-Principle Microkinetic Modeling of Ethanol Dehydrogenation on Metal Catalyst Surfaces in Non-oxidative Environment: Design of Bimetallic Alloys'
      Topics in Catalysis (2018)
      DOI:10.1007/s11244-018-1028-9
    11. T. S. Khan, S. Balyan, S. Mishra, K. K. Pant and M. A. Haider
      'Mechanistic Insights into the Activity of Mo-Carbide Clusters for Methane Dehydrogenation and Carbon–Carbon Coupling Reactions To Form Ethylene in Methane Dehydroaromatization'
      The Journal of Physical Chemistry C (2018)
      DOI:10.1021/acs.jpcc.7b09275
    12. P. Jagtap, R. Mishra, S. Khanna, P. Kumari, B. Mittal, H. K. Kashyap, and S. Gupta
      'Mechanistic evaluation of lipopolysaccharide-alexidine interaction using spectroscopic and in silico approaches'
      ACS Infectious Diseases (2018)
      DOI:10.1021/acsinfecdis.8b00087
    13. S. Majumder, P. Basera, M. Tripathi, R.J. Choudhary, K. Bapna, S.Bhattacharya and D. Phase
      'Electronic structure depiction of magnetic origin in BaTiO3−δ thin film: A combined experimental and first-principles based investigation'
      arXiv.org e-Print archive (2018)
      arXiv:arXiv:1807.01214
    14. S. Pachpute and B.Premachandran
      'Experimental investigation and large eddy simulation of slot jet impingement cooling over a heated cylinder with and without a quadrilateral confinement'
      Applied Thermal Engineering (2018)
      DOI:10.1016/j.applthermaleng.2017.12.091
    15. C. Sarangi, V. P. Kanawade, S. N. Tripathi, A. Thomas and D. Ganguly
      'Aerosol-induced intensification of cooling effect of clouds during Indian summer monsoon'
      Nature Communications (2018)
      DOI:10.1038/s41467-018-06015-5
    16. M. Mohan and M. Gupta
      'Sensitivity of PBL parameterizations on PM10 and ozone simulation using chemical transport model WRF-Chem over a sub-tropical urban airshed in India'
      Atmospheric Environment (2018)
      DOI:10.1016/j.atmosenv.2018.04.054
    17. S. Saroha1, S. S. Sinha and S. Lakshmipathy
      'Evaluation of Partially Averaged Navier-Stokes Method in Simulating Flow Past a Sphere '
      Journal of Applied Fluid Mechanics (2018)
      DOI:10.29252/jafm.11.05.28758
    18. F. Ahmad Bhat and A. Samanta
      'Linear stability of a contaminated fluid flow down a slippery inclined plane'
      PHYSICAL REVIEW E (2018)
      DOI:10.1103/PhysRevE.98.033108
    19. V. M. Patel and P. Talukdar
      'Determination of radiative properties of representative and real open cell foam structures using the finite volume method'
      International Journal of Thermal Sciences (2018)
      DOI:10.1016/j.ijthermalsci.2018.06.001
    20. S. Saini, D. Sarker, P. Basera, S. V. Levchenko, L. M. Ghiringhelli and S Bhattacharya
      'Structure and electronic properties of transition-metal/Mg bimetallic clusters at realistic temperatures and oxygen partial pressures'
      The Journal of Physical Chemistry C (2018)
      DOI:10.1021/acs.jpcc.8b03787
    21. T. S. Khan, S. Hussain, U. Anjum and M. A. Haider
      'In-silico screening of metal and bimetallic alloy catalysts for SOFC anode at high, intermediate and low temperature operations'
      Electrochimica Acta (2018)
      DOI:10.1016/j.electacta.2018.05.205
    22. K. K. Sandeep, V. Pant, M. S. Girishkumar and A.D.Rao
      'Impact of riverine freshwater forcing on the sea surface salinity simulations in the Indian Ocean'
      Journal of Marine Systems (2018)
      DOI:10.1016/j.jmarsys.2018.05.002
    23. A. Bupathy, V. Banerjee and S. Puri
      'Disordered dipolar solids: Anisotropic growth laws and their slowing-down'
      Europhysics Letters (2018)
      DOI:10.1209/0295-5075/122/36002
    24. S. Agrawal and H. K. Kashyap
      'Structures of binary mixtures of ionic liquid 1-butyl-3-methylimidazolium bis(trifluoromethylsulfonyl)imide with primary alcohols: The role of hydrogen-bonding'
      Journal of Molecular Liquids (2018)
      DOI:10.1016/j.molliq.2018.03.124
    25. M. Anand, J. Carrey and V. Banerjee
      'Role of dipolar interactions on morphologies and tunnel magnetoresistance in assemblies of magnetic nanoparticles'
      Journal of Magnetism and Magnetic Materials (2018)
      DOI:10.1016/j.jmmm.2018.01.027
    26. F. Curtis, X. Li, T. Rose, A. Mayagoitia, S. Bhattacharya, L. Ghiringhelli and N. Marom
      'GAtor: A First-Principles Genetic Algorithm for Molecular Crystal Structure Prediction'
      Journal of Chemical Theory and Computation (2018)
      DOI:10.1021/acs.jctc.7b01152
    27. T. Nigam, V. Pant and K. R. Prakash
      'Impact of Indian ocean dipole on the coastal upwelling features off the southwest coast of India'
      Ocean Dynamics (2018)
      DOI:10.1007/s10236-018-1152-x
    28. Jayadeva, M. Sharma, S. Soman and H. Pant
      'Ultra-Sparse Classifiers Through Minimizing the VC Dimension in the Empirical Feature Space'
      Neural Processing Letters (2018)
      DOI:10.1007/s11063-018-9793-9
    29. S. Kaur and H. K. Kashyap
      'Unusual Temperature Dependence of Nanoscale Structural Organization in Deep Eutectic Solvents'
      Journal of Physical Chemistry B (2018)
      DOI:10.1021/acs.jpcb.8b02378
    30. A. Ghosh, D. Bandyopadhyay and A. Sharma
      'Electric field mediated elastic contact lithography of thin viscoelastic films for miniaturized and multiscale patterns'
      Soft Matter (2018)
      DOI:10.1039/c8sm00428e
    31. P. Kumari, S. Kaur, S. Sharma, and H. K. Kashyap
      'Impact of amphiphilic molecules on the structure and stability of homogeneous sphingomyelin bilayer: Insights from atomistic simulations'
      The Journal of Chemical Physics (2018)
      DOI:10.1063/1.5021310
    32. T. S. Khan, S. Gupta, P. Bandodkar, M. I. Alam, and M. A. Haider
      'On the Role of Oxocarbenium Ions Formed in Brønsted Acidic Condition on γ-Al2O3 Surface in the Ring-Opening of γ-Valerolactone'
      Applied Catalysis A: General (2018)
      DOI:10.1016/j.apcata.2018.04.035
    33. G. Shrivastav, T. S. Khan, M. Agarwal, and M. A. Haider
      'A CPMD Simulation Study of Retro Diels-Alder Reaction for Partially Saturated 2-Pyrones in Water'
      Journal of Physical Chemistry C (2018)
      DOI:10.1021/acs.jpcc.8b00250
    34. K. R. Prakash, T. Nigam and V. Pant
      'Estimation of oceanic subsurface mixing under a severe cyclonic storm using a coupled atmosphere–ocean–wave model'
      Ocean Science (2018)
      DOI:10.5194/os-14-259-2018
    35. G. Shrivastav, R. C. Remsing, and H. K. Kashyap,
      'Capillary evaporation of the ionic liquid [EMIM][BF4] in nanoscale solvophobic confinement'
      The Journal of Chemical Physics (2018)
      DOI:10.1063/1.5010259
    36. M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay
      'Hydration Behavior along the Folding Pathways of Trpzip4, Trpzip5 and Trpzip6'
      The Journal of Physical Chemistry (2018)
      DOI:10.1021/acs.jpcb.7b10135
    37. D. Sarker, S. Bhattacharya, H. Kumar, P. Srivastava and S. Ghosh
      'Evidence of local structural influence on the shape driven magnetic anisotropy in electronically excited Ni nanoparticles embedded in SiO2 matrix'
      Nature ScientificReports (2017)
      DOI:10.1038/s41598-017-18731-x
    38. N. Katyal, M. Agarwal, R. Sen, V. Kumar, and S. Deep
      'Paradoxical Effect of Trehalose on the Aggregation of α‑Synuclein: Expedites Onset of Aggregation yet Reduces Fibril Load'
      ACS Chemical Neuroscience (2018)
      DOI:10.1021/acschemneuro.8b00056

      Conference Presentations


      1. A. Kusupati, M. Singh, K. Bhatia, A. Kumar, P. Jain and M. Varma presented in FastGRNN: a fast, accurate, stable and tiny kilobyte sized gated recurrent neural network held at In Advances in Neural Information Processing Systems, Montreal, Canada (December, 2018)
      2. P. Jain, P. Kumar, Mausam and S. Chakrabarti presented in Type-Sensitive Knowledge Base Inference Without Explicit Type Supervision held at In Proceedings of the 2018 Annual Meeting of the Association for Computational Linguistics (ACL) (2018)
      3. P. Jain, S. Murty, Mausam and S. Chakrabarti presented in Mitigating the Effect of Out-of-Vocabulary Entity Pairs in Matrix Factorization for KB Inference held at In Proceedings of the 2018 International Joint Conference on Artificial Intelligence (2018)
      4. D. Raghu, S. Nair and Mausam presented in Inferring Temporal Knowledge for Near-Periodic Recurrent Events held at International Joint Conference on Artificial Intelligence (IJCAI). Stockholm, Sweden (July, 2018)
      5. D. Raghu, S. Nair and Mausam presented in Inferring Temporal Knowledge for Near-Periodic Recurrent Events held at International Joint Conference on Artificial Intelligence (IJCAI). Stockholm, Sweden (July, 2018)
      6. P. Jain, S. Murty, Mausam and S. Chakrabarti presented in Mitigating the Effect of Out-of-Vocabulary Entity Pairs in Matrix Factorization for KB Inference held at International Joint Conference on Artificial Intelligence (IJCAI). Stockholm, Sweden (July, 2018)
      7. P. Jain, P. Kumar, Mausam and S. Chakrabarti presented in Type-Sensitive Knowledge Base Inference Without Explicit Type Supervision held at Annual Meeting of the Association for Computational Linguistics (ACL). Montreal, Australia (July, 2018)
      8. A. Bagchi and S. Ranu presented in Enhancement of Taxi Ride Sharing protocols held at (2018)
      9. A. Bagchi, S. Ranu, and S. Bedathur presented in Answering Regex Reachability for Labeled Networks held at (2018)
      10. R. Kedia, A. Sobti, M. Rungta, S. Chandoliya, A. Soni, A. K. Meena, C. M. Lobo, R. Verma, M. Balakrishnan, and C. Arora presented in MAVI: Mobility assistant for visually impaired with optional use of local and cloud resources held at Accepted for publication in 32nd International Conference on VLSI Design (VLSID) (2018)
      11. Y. Nandwani, A. Anand, Mausam, and P. Singla presented in Lifted Inference for Faster Training (LIFT) in End-to-End Neural-CRF Models held at Workshop on Relational Representation Learning (R2L) at NeurIPS. Montreal, Canada (2018)


      2017

    1. R. Sharma, N. Sisodia, E. Iacocca, A. A. Awad, J. Åkerman and P. K. Muduli
      'A high-speed single sideband generator using a magnetic tunnel junction spin torque nano-oscillator'
      Scientific Reports (2017)
      DOI:10.1038/s41598-017-13551-5
    2. P. Gunwani and M. Mohan
      'Sensitivity of WRF model estimates to various PBL parameterizations in different climatic zones over India'
      Atmospheric Research (2017)
      DOI:10.1016/j.atmosres.2017.04.026
    3. A. P. Sati and M. Mohan
      'The impact of urbanization during half a century on surface meteorology based on WRF model simulations over National Capital Region, India'
      Theoretical and Applied Climatology (2017)
      DOI:10.1007/s00704-017-2275-6
    4. N. Kumari, P. K. Tiwari, M A. Haider and S. Basu
      'Electrochemical Performance of Infiltrated Cu-GDC and Cu-PDC Cathode for CO2 Electrolysis in a Solid Oxide Cell Solid Oxide Electrolysis and Reversible Cells'
      ECS Transactions (2017)
      DOI:10.1149/07801.3329ecst
    5. U. Anjuma, M. Agarwal, T. S. Khan and M. A. Haider
      'Ca-Doped Double Perovskite PrBa0.8Ca0.2Co2O5+δ Thin-Film Electrodes: Experimental and Theoretical Study'
      ECS Transactions (2017)
      DOI:10.1149/07801.0499ecst
    6. G. Shrivastav, T. S. Khan, M. Agarwal and M. A. Haider
      'Reformulation of Gasoline To Replace Aromatics by Biomass-Derived Alkyl Levulinates'
      ACS Sustainable Chemistry and Engineering (2017)
      DOI:10.1021/acssuschemeng.7b01316
    7. F. Jalid, T. S. Khan, F. Q. Mir and M. A. Haider
      'Understanding trends in hydrodeoxygenation reactivity of metal and bimetallic alloy catalysts from ethanol reaction on stepped surface'
      Journal of Catalysis (2017)
      DOI:10.1016/j.jcat.2017.07.018
    8. M. Gupta, T. S. Khan, M. Agarwal and M. A. Haider
      'Understanding the Nature of Amino Acids Interactions with Pd or Pd-Au Bimetallic Catalysts in the Aqueous Phase'
      Langmuir (2017)
      DOI:10.1021/acs.langmuir.7b03271
    9. N. Parashar, S. S. Sinha, M. Danish and B. Srinivasan
      'Lagrangian investigations of vorticity dynamics in compressible turbulence'
      Physics of Fluids (2017)
      DOI:10.1063/1.5009017
    10. S. Bhattacharya, D. Berger, K. Reuter, L. M. Ghiringhelli and S. V. Levchenko
      'Theoretical evidence for unexpected O-rich phases at corners of MgO surfaces'
      Physical Review Materials (2017)
      DOI:10.1103/PhysRevMaterials.1.071601
    11. K. Bisht, S. Klumpp, V. Banerjee and R. Marathe
      'Twitching motility of bacteria with type-IV pili: Fractal walks, first passage time, and their consequences on microcolonies'
      Physical Review E (2017)
      DOI:10.1103/PhysRevE.96.052411
    12. A. Dubey and S. Agarwal
      'Modeling Image Virality with Pairwise Spatial Transformer Networks'
      MM '17 Proceedings of the 2017 ACM on Multimedia Conference (2017)
      DOI:10.1145/3123266.3123333
    13. A. Dubey and S. Agarwal
      'Modeling Image Virality with Pairwise Spatial Transformer Networks'
      arXiv.org e-Print archive (2017)
      arXiv:1709.07914
    14. M. Gupta, P. Khatua, C. Chakravarty and S. Bandyopadhyay
      'The sensitivity of folding free energy landscapes of trpzips to mutations in the hydrophobic core'
      Physical Chemistry Chemical Physics (2017)
      DOI:10.1039/C7CP03825A
    15. N. Katyal and S. Deep
      'Inhibition of GNNQQNY prion peptide aggregation by trehalose: a mechanistic view'
      Physical Chemistry Chemical Physics (2017)
      DOI:10.1039/C7CP02912H
    16. D. DasGupta, V. Mandalaparthy and B. Jayaram
      'A component analysis of the free energies of folding of 35 proteins: A consensus view on the thermodynamics of folding at the molecular level'
      Journal of Computational Chemistry (2017)
      DOI:10.1002/jcc.25072
    17. S. Mohanty, A. D. Rao and H. K. Pradhan
      'Estimates of internal tide energetics in the western Bay of Bengal'
      Journal of Ocean Engineering (2017)
      DOI:10.1109/JOE.2017.2765978
    18. M. Gupta, T. S. Khan, S. Gupta, Md. I. Alam, M. Agarwal and M. A. Haider
      'Non-Bonding and Bonding Interactions of Biogenic Impurities with the metal catalyst and the design of bimetallic alloys'
      Journal of Catalysis (2017)
      DOI:10.1016/j.jcat.2017.06.027
    19. S. Kaur, S. Sharma and H. K. Kashyap
      'Bulk and interfacial structures of reline deep eutectic solvent: A molecular dynamics study'
      The Journal of Chemical Physics (2017)
      DOI:10.1063/1.4996644
    20. A. Agrawal, S. Agarwal and S. Husain
      'Role of Expectation and Working Memory Constraints in Hindi Comprehension: An Eye-tracking Corpus Analysis'
      Journal of Eye Movement Research (2017)
      DOI:10.16910/jemr.10.2.4
    21. A. Quiyoom, R. Golani, V. Singh, and V. V. Buwa
      'Effect of differential flow schemes on gas-liquid flow and liquid phase mixing in a Basic Oxygen Furnace'
      Chemical Engineering Science (2017)
      DOI:10.1016/j.ces.2017.03.010
    22. C. Singh, D. Ganguly and S. K. Dash
      'Climate Modeling in India: Present Status and the Way Forward'
      AMS American Meteorological Society (2017)
      DOI:10.1175/BAMS-D-16-0322.1
    23. C. Singh, D. Ganguly and S. K. Dash
      'Dust load and rainfall characteristics and their relationship over the South Asian monsoon region under various warming scenarios'
      Journal of Geophysical Research Atmospheres (2017)
      DOI:10.1002/2017JD027451
    24. L. K. Ragta, B. Srinivasan, and S. S. Sinha
      'Unified gas kinetic scheme combined with Cartesian grid method for intermediate Mach numbers'
      Numerical Methods In Fluids (2017)
      DOI:10.1002/fld.4393
    25. P. Ranjan and A. Dewan
      'A PANS study of fluid flow and heat transfer from a square cylinder approaching a plane wall'
      International Journal of Thermal Sciences (2017)
      DOI:10.1016/j.ijthermalsci.2017.06.015
    26. L. K. Ragta, B. Srinivasan and S. S. Sinha
      'Efficient simulation of multidimensional continuum and non-continuum flows by a parallelised unified gas kinetic scheme solver'
      International Journal of Computational Fluid Dynamics (2017)
      DOI:10.1080/10618562.2017.1350265
    27. A. Bupathy, V. Banerjee and S. Puri
      'Columnar domains and anisotropic growth laws in dipolar systems'
      Physical Review E (2017)
      DOI: 10.1103/PhysRevE.95.060103
    28. R. Sharma, N. Sisodia, P. Durrenfeld, J. Akerman and P. K. Muduli
      'Time-domain stability of parametric synchronization in a spin-torque nano-oscillator based on a magnetic tunnel junction'
      Physical Review B (2017)
      DOI:10.1103/PhysRevB.96.024427
    29. M. Sharma, Jayadeva, S. Soman, and H. Pant
      'Large-Scale Minimal Complexity Machines Using Explicit Feature Maps'
      IEEE Transactions on Systems, Man, and Cybernetics:Systems (2017)
      DOI:10.1109/TSMC.2017.2694321
    30. G. Shrivastav and M. Agarwal
      'Analyzing Molecular Simulations Trajectories by Utilizing CUDA on GPU Architecture'
      arXiv.org e-Print archive (2017)
      arXiv:1708.08619
    31. U. Anjum, M. Agarwal, T. S. Khan and M. A. Haider
      'Effect of Fe-Doping on Oxygen Anion Diffusion in PrBaCo2-xFexO5+δ Double Perovskite Electrodes for Solid Oxide Fuel Cells'
      ECS Trasactions (2017)
      DOI:10.1149/07710.0125ecst
    32. C. Singh, D. Ganguly and S. K. Dash
      'On the dust load and rainfall relationship in South Asia: an analysis from CMIP5'
      Climate Dynamics (2017)
      DOI:10.1007/s00382-017-3617-x
    33. S. Kaur and H. K. Kashyap
      'Three-dimensional Morphology and X-ray Scattering Structure of Aqueous tert-Butanol Mixtures: A Molecular Dynamics Study'
      Journal of Chemical Sciences (2017)
      DOI:10.1007/s12039-016-1207-9
    34. M. Sharma, Jayadeva, S. Soman and H. Pant
      'Large-Scale Minimal Complexity Machines Using Explicit Feature Maps'
      IEEE Transactions on Systems, Man and Cybernetics: Systems (2017)
      DOI:10.1109/TSMC.2017.2694321
    35. D. Dhabal, K. T. Wikfeldt, L. B. Skinner, C. Chakravarty and H. K. Kashyap
      'Probing the triplet correlation function in liquid water by experiments and molecular simulations'
      Physical Chemistry Chemical Physics (2017)
      DOI:10.1039/C6CP07599A
    36. A. Jana, S. Bhowmick, S. Kaur, H. K. Kashyap and N. Das
      'Design of a flexible organometallic tecton: host–guest chemistry with picric acid and self-assembly of platinum macrocycles'
      2017 (Dalton Transactions)
      DOI:10.1039/C6DT03498E
    37. G. Shrivastav, M. Agarwal, C. Chakravarty and H. K. Kashyap
      'Thermodynamic Regimes Over Which Homologous Alkane Fluids Can be Treated As Simple Liquids'
      Journal of Molecular Liquids (2017)
      DOI:10.1016/j.molliq.2017.01.085
    38. G. Shrivastav, A. Gupta, A. Rastogi, D. Dhabal and H. K. Kashyap
      'Molecular dynamics study of nanoscale organization and hydrogen bonding in binary mixtures of butylammonium nitrate ionic liquid and primary alcohols'
      The Journal of Chemical Physics (2017)
      DOI:10.1063/1.4975172
    39. D. Dhabal, A. Gupta and H. K. Kashyap
      'Structural investigation of room-temperature ionic liquids and high-temperature ionic melts using triplet correlation functions'
      The Journal of Chemical Physics (2017)
      DOI:10.1063/1.4976305
    40. S. Sharma and H. K. Kashyap
      'Interfacial Structure of Pyrrolidinium Cation Based Ionic Liquids at Charged Carbon Electrodes: The Role of Linear and Nonlinear Alkyl Tails'
      The Journal of Physical Chemistry C (2017)
      DOI:10.1021/acs.jpcc.7b03225
    41. D. Basu, J. Nandi, A. M. Jayannavar and R. Marathe
      'Two coupled, driven Ising spin systems working as an engine'
      Physical Review E (2017)
      DOI:PhysRevE.95.052123
    42. S. Prasad and C. Chakravarty
      'Solvation of LiCl in model liquids with high to low hydrogen bond strengths'
      The Journal of Chemical Physics (2017)
      DOI:10.1063/1.4982828
    43. S. Gautam, S. Karmakar, R. Batra, P. Sharma, P. Pradhan, J. Singh, B. Kundu and P. K. Chowdhury
      'Polyphenols in combination with β-cyclodextrin can inhibit and disaggregate α-synuclein amyloids under cell mimicking conditions: A promising therapeutic alternative'
      Biochimica et Biophysica Acta - Proteins and Proteomics (2017)
      DOI:10.1016/j.bbapap.2017.02.014
    44. R. Singh, R. Bansal, A. S. Rathore and G. Goel
      'Equilibrium Ensembles for Insulin Folding from Bias-Exchange Metadynamics'
      Biophysical Journal (2017)
      DOI:10.1016/j.bpj.2017.03.015
    45. H. O. S. Yadav and C. Chakravarty
      'Thiolated gold nanoparticle solvation in near-critical fluids: The role of density, temperature, and topology'
      The Journal of Chemical Physics (2017)
      DOI:10.1063/1.4982755
    46. A. Jindal and V. V. Buwa
      'Effect of Bed Characteristics on Local Liquid Spreading in a Trickle Bed'
      AIChE Journal (2017)
      DOI:10.1002/aic.15455
    47. V. Haridas, S. Sadanandan, S. Dhawan, R. Mishra, I. Jain, G. Goel, Y. Hu and S. Patel
      'Synthetic minimalistic tryptophan zippers as a chiroptical switch'
      Org. Biomol. Chem (2017)
      DOI:10.1039/C6OB02617F
    48. Prakash K.R. and V. Pant
      'Upper oceanic response to tropical cyclone Phailin in the Bay of Bengal using a coupled atmosphere-ocean model'
      Ocean Dynamics (2017)
      DOI:10.1007/s10236-016-1020-5
    49. J. Singh, A. Srivastava, P. Sharma, P. Pradhan and B. Kundu
      'DNA intercalators as amyloid assembly modulators: Mechanistic insights'
      RSC Advances (2017)
      DOI:10.1039/C6RA26313E
    50. N. Parashar, B. Srinivasan, S. S. Sinha and M. Agarwal
      'GPU-accelerated direct numerical simulations of decaying compressible turbulence employing a GKM-based solver'
      International Journal for Numerical Methods in Fluids (2017)
      DOI:10.1002/fld.4291
    51. D. Sarker, S. Bhattacharya, P. Srivastava and S. Ghosh
      'Triggering of spin-flipping-modulated exchange bias in FeCo nanoparticles by electronic excitation'
      Scientific Reports (2017)
      DOI:10.1038/srep39292
    52. S. Prasad, C. Chakravarty and H. K. Kashyap
      'Concentration-dependent structure and dynamics of aqueous LiCl solutions: A molecular dynamics study'
      Journal of Molecular Liquids (2017)
      DOI:10.1016/j.molliq.2016.11.042

      2016

    1. S. Kumar, S. K. Pattanayek, G. G. Pereira and S. Mohanty
      ' Effect of Uniformly Applied Force and Molecular Characteristics of a Polymer Chain on Its Adhesion to Graphene Substrates'
      Langmuir (2016)
      DOI:10.1021/acs.langmuir.5b04028
    2. N. Arora, A. Gupta, S. Sanghi, H. Aono and W. Shyy
      'Flow patterns and efficiency-power characteristics of a self-propelled, heaving rigid flat plate'
      Journal of Fluids and Structures (2016)
      DOI:10.1016/j.jfluidstructs.2016.08.005
    3. M. Gupta, D. Nayar, C. Chakravarty and S. Bandyopadhyay
      'Comparison of hydration behavior and conformational preferences of the Trp-cage mini-protein in different rigid-body water models'
      Physical Chemistry Chemical Physics (2016)
      DOI:10.1039/C6CP04634G
    4. D. Sarker, S. Bhattacharya, P. Srivastava and S. Ghosh
      'Triggering of spin- flipping-modulated exchange bias in FeCo nanoparticles by electronic excitation'
      Nature Science Reports (2016)
      DOI:10.1038/srep39292
    5. J.-H. Yoon, P. J. Rasch, H. Wang, V. Vinoj and D. Ganguly
      'The role of carbonaceous aerosols on short-term variations of precipitation over North Africa'
      Atmospheric Science Letters (2016)
      DOI:10.1002/asl.672
    6. M. Danish, S. S. Sinha and B. Srinivasan
      'Influence of compressibility on the Lagrangian statistics of vorticity--strain-rate interactions'
      Physical Review E (2016)
      DOI:10.1103/PhysRevE.94.013101
    7. R. Kumar and A. Dewan
      'A Study of LES-SGS Closure Models Applied to a Square Buoyant Cavity'
      International Journal of Heat and Mass Transfer (2016)
      DOI:10.1016/j.ijheatmasstransfer.2016.02.057
    8. P. Ranjan and A. Dewan
      'Effect of Side Ratio on Fluid Flow and Heat Transfer from Rectangular Cylinders using the PANS Method'
      International Journal of Heat and Fluid Flow (2016)
      DOI:10.1016/j.ijheatfluidflow.2016.05.004
    9. S. Kaur, A. Gupta and H. K. Kashyap
      'Nanoscale Spatial Heterogeneity in Deep Eutectic Solvents'
      Journal of Physical Chemistry B (2016)
      DOI:10.1021/acs.jpcb.6b04187
    10. S. Sharma, A. Gupta and H. K. Kashyap
      'How Structure of Pyrrolidinium Ionic Liquids is Susceptible to High Pressure'
      Journal of Physical Chemistry B (2016)
      DOI:10.1021/acs.jpcb.6b01133
    11. S. Sharma, A. Gupta, D. Dhabal and H. K. Kashyap
      'Pressure-dependent Morphology of Trihexyl(tetradecyl)phosphonium Ionic Liquids: A Molecular Dynamics Study'
      The Journal of Chemical Physics (2016)
      DOI:10.1063/1.4963271
    12. D. Dhabal, C. Chakravarty, V. Molinero and H. K. Kashyap
      'Comparison of Liquid-state Anomalies in Stillinger-Weber Models of Water, Silicon and Germanium'
      The Journal of Chemical Physics (2016)
      DOI:10.1063/1.4967939
    13. K. R. Prakash and V. Pant
      'Upper oceanic response to tropical cyclone Phailin in the Bay of Bengal using a coupled atmosphere-ocean model'
      Ocean Dynamics (2016)
      DOI:10.1007/s10236-016-1020-5
    14. K. Yadav, B. R. Mehta, S. Bhattacharya, J. P. Singh
      'A fast and effective approach for reversible wetting-dewetting transitions on ZnO nanowires'
      Nature Science Reports (2016)
      DOI:10.1038/srep35073
    15. ★ Md. I. Alam, S. Gupta, A. Bohre, E. Ahmad, T. S. Khan, B. Saha and M. A. Haider
      'Development of 6-amyl-α-pyrone as a potential biomass-derived platform molecule'
      Green Chemistry (2016, ★ Inside Cover!)
      DOI:10.1039/C6GC02528E
    16. M. Gupta, C. Chakravarty and S. Bandyopadhyay
      'Sensitivity of Protein Glass Transition to the Choice of Water Model'
      Journal of Chemical Theory and Computation (2016)
      DOI:10.1021/acs.jctc.6b00825
    17. D. Sarker, S. Bhattacharya, S. Ghosh and P. Srivastava
      'Micro-structural origin of elongation in swift heavy ion irradiated Ni nanoparticles: A combined EXAFS and DFT study'
      Acta Materialia (2016)
      DOI:10.1016/j.actamat.2016.09.002
    18. A. Bhattacharya and S. Bhattacharya
      'Unraveling the role of vacancies in the potentially promising thermoelectric clathrates Ba8ZnxGe46−x−yy'
      Physical Review B (2016)
      DOI:10.1103/PhysRevB.94.094305
    19. D. Chattaraj, S. Bhattacharya, S. Dash and C. Majumder
      'Atomic, electronic, and magnetic properties of bimetallic ZrCo clusters: A first-principles study'
      Journal of Applied Physics (2016)
      DOI:10.1063/1.4961563
    20. S. Bajaj, D. Dey, R. Bhukar, M. Kumar, M. Banerjee
      'Non-Enveloped Virus Entry: Structural Determinants and Mechanism of Functioning of a Viral Lytic Peptide'
      Journal of Molecular Biology (2016)
      DOI:10.1016/j.jmb.2016.06.006
    21. M. Danish, S. S. Sinha, and B. Srinivasan
      'Influence of compressibility on the Lagrangian statistics of vorticity–strain-rate interactions'
      Physical Review E (2016)
      DOI:10.1103/PhysRevE.94.013101
    22. G. Shrivastav and M. Agarwal
      'Stress-Strain Relationships in Hydroxyl Substituted Polyethylene'
      Journal of Physical Chemistry B (2016)
      DOI:10.1021/acs.jpcb.6b05275
    23. N. Kumari, M. Ali Haider, M. Agarwal, N. Sinha and S. Basu
      'Role of Reduced CeO2(110) Surface for CO2 Reduction to CO and Methanol'
      Journal of Physical Chemistry C (2016)
      DOI:10.1021/acs.jpcc.6b02860
    24. ★ H. O. S. Yadav, G. Shrivastav, M. Agarwal, C. Chakravarty
      'Effective interactions between nanoparticles: Creating temperature-independent solvation environments for self-assembly'
      The Journal of Chemical Physics (2016, ★ Featured Article)
      DOI:10.1063/1.4954325
    25. S. Gupta, Md. I. Alam, T. S. Khan, N. Sinha, M. Ali Haider
      'On the mechanism of retro-Diels–Alder reaction of partially saturated 2-pyrones to produce biorenewable chemicals'
      RSC Advances (2016)
      DOI:10.1039/C6RA11697C
    26. S. Gupta, R. Arora, N. Sinha, Md. I. Alam, M. Ali Haider
      'Mechanistic insights into the ring-opening of biomass derived lactones'
      RSC Advances (2016)
      DOI:10.1039/C5RA22832H
    27. U. Anjum, N. Khatoon, M. Sardar, M. Agarwal, S. Vashishtha, M. Ali Haider
      'Nanoparticle Synthesis and Oxygen Anion Diffusion in Double Perovskite GdBaCo2-xFexO5+δ Electrodes for SOFC'
      ECS Transactions (2016)
      DOI:10.1149/07207.0111ecst
    28. D. Sarker, S. Bhattacharya, R. D. Rodriguez, E. Sheremet, D. Kabiraj, D. K. Avasthi⊥, D. R. T. Zahn, H. Schmidt, P. Srivastava, and S. Ghosh
      'Unraveling The Origin of Enhanced Field Emission from Irradiated FeCo-SiO2 Nanocomposites: A Combined Experimental and First-Principles Based Study'
      ACS Applied Materials and Interfaces (2016)
      DOI:10.1021/acsami.5b07937
    29. U. Anjum, S. Vashishtha, M. Agarwal, P. Tiwari, N. Sinha, A. Agrawal, S. Basu, M. Ali Haider
      'Oxygen anion diffusion in double perovskite GdBaCo2O5+δ and LnBa0.5Sr0.5Co2−xFexO5+δ (Ln = Gd, Pr, Nd) electrodes'
      International Journal of Hydrogen Energy (2016)
      DOI:10.1016/j.ijhydene.2016.02.090
    30. Md. Danish, S. Suman and S. S. Girimaji
      'Influence of flow topology and dilatation on scalar mixing in compressible turbulence'
      Journal of Fluid Mechanics (2016)
      DOI:10.1017/jfm.2016.145
    31. D. Tiwari, N. Sisodia, R. Sharma, P. Durrenfeld, J. Akerman and P. K. Muduli
      'Enhancement of spin-torque diode sensitivity in a magnetic tunnel junction by parametric synchronization'
      Applied Physics Letters (2016)
      DOI:10.1063/1.4942398

      Conference Presentations


      1. M. Gupta, D. Nayar and C. Chkaravarty presented in Nanoparticle Assembly: From Fundamentals to Applications Faraday Discussion held at IIT Bombay, Mumbai, India (Jan 07-09, 2016)
      2. N. Katyal and S. Deep Poster: 'Mechanistic insights into protein stabilization by trehalose:A fresh look at an old conundrum' at Gordon Research Conference on Protein Folding Dynamics presented in Texas U.S.A. held at January 10 - January 15, 2016 ()


      2015

    1. U. Anjum, N. Khatoon, M. Sardar, S. Vashishtha, M. Ali Haider
      'Role of Oxygen Anion Diffusion in Improved Electrochemical Performance of Layered Perovskite LnBa1-ySryCo2-xFexO5+δ (Ln = Pr, Nd, Gd) Electrodes'
      Solid State Ionics (2015)
      DOI:10.1016/j.ssi.2015.08.002
    2. N. Kumari, N. Sinha, M. Ali Haider and S. Basu
      'CO2 Reduction to Methanol on CeO2 (110) Surface: a Density Functional Theory Study'
      Electrochimica Acta (2015)
      DOI:10.1016/j.electacta.2015.01.153
    3. N. Kumari, M. Ali Haider, N. Sinha and S. Basu
      'Density Functional Theory Study of CO2 Adsorption and Reduction on Stoichiometric and Doped Ceria'
      ECS Transactions (2015)
      DOI:10.1149/06803.0155ecst
    4. K. Yadav, B. R. Mehta, K. V. Lakshmi, S. Bhattacharya and J. P. Singh
      'Tuning the Wettability of Indium Oxide Nanowires from Superhydrophobic to Nearly Superhydrophilic: Effect of Oxygen-Related Defects'
      J. Phys. Chem. C (2015)
      DOI:10.1021/acs.jpcc.5b03346
    5. A. Gupta, S. Sharma, and H. K. Kashyap
      'Composition dependent structural organization in trihexyl(tetradecyl)phosphonium chloride ionic liquid-methanol mixtures'
      J. Chem. Phys. (2015)
      DOI:10.1063/1.4916308
    6. S. Sharma and H. K. Kashyap
      'Structure of Quaternary Ammonium Ionic Liquids at Interfaces: Effects of Cation Tail Modification with Isoelectronic Groups'
      J. Phys. Chem. C (2015)
      DOI:10.1021/acs.jpcc.5b06460
    7. D. Dhabal, M. Singh, K. T. Wikfeldt and C. Chakravarty
      'Triplet correlation functions in liquid water'
      J. Chem. Phys. (2014)
      DOI:10.1063/1.4898755


    Conference Presentations


    1. M. Devak and Dhanya C.T. American Geophysical Union (AGU-2015) presented in San Francisco, USA held at Dec 14-18, 2015 ()
    2. B. M. Ningegowda and B. Premachandran Frontiers in Computational Physics Conference: Energy Sciences presented in ETH Zurich, Switzerland held at June 3 - June 5, 2015 ()
    3. Dr. Saswata Bhattacharya Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials presented in Harnack-Haus of the Max Planck Society, Berlin, Germany held at July 13 - July 23, 2015 ()
    4. M. Gupta, D. Nayar and C. Chkaravarty Theoretical Chemistry Symposium presented in CSIR-NCL, Pune, India held at Dec 18-21, 2014 ()
    5. M. Gupta, D. Nayar and C. Chkaravarty Dynamics of Complex Chemical and Biological Systems presented in IIT Kanpur, Kanpur, India held at Feb 13-15, 2014 ()