Last modified: December 05 2017.

hpchelp@iitd.ac.in

Publications



    2017

  1. Nishant Parashar, Sawan Suman Sinha, Mohammad Danish, and Balaji Srinivasan
    'Lagrangian investigations of vorticity dynamics in compressible turbulence'
    Physics of Fluids (2017)
    DOI:10.1063/1.5009017
  2. D. Dasgupta, V. Mandalaparthy, 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
  3. A. Dubey and S. Agarwal
    'Modeling Image Virality with Pairwise Spatial Transformer Networks'
    arXiv.org e-Print archive (2017)
    arXiv:1709.07914
  4. 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
  5. 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
  6. N. Kumari, P. Kr Tiwari, M Ali Haider, and S. Basu
    'Electrochemical Performance of Infiltrated Cu-GDC and Cu-PDC Cathode for CO2 Electrolysis in a Solid Oxide Cell'
    ECS Transactions (2017)
    DOI:10.1149/07801.3329ecst
  7. U. Anjum, M. Agarwal, T. S. Khan, and M. Ali Haider
    'Ca-Doped Double Perovskite PrBa0.8Ca0.2Co2O5+δ Thin-Film Electrodes: Experimental and Theoretical Study '
    ECS Transactions (2017)
    DOI:10.1149/07801.0499ecst
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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
  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. 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
  17. M. Gupta, P. Khatua, C. Chakravarty, and Sanjoy 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
  18. 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
  19. G. Shrivastav, and M. Agarwal
    'Analyzing Molecular Simulations Trajectories by Utilizing CUDA on GPU Architecture'
    arXiv.org e-Print archive (2017)
    arXiv:1708.08619
  20. 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
  21. L. 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
  22. 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
  23. 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
  24. 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
  25. D. Sarker and S. Bhattacharya
    'Elucidating the role of Sn-substitution and Pb-☐ in regulating stability and carrier concentration in CH3NH3Pb1-X-YSnXYI3'
    arXiv.org e-Print archive (2017)
    arXiv:1704.03221v1
  26. 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
  27. M. Gupta, T. S. Khan, S. Gupta, Md. I. Alam, M. Agarwal, 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
  28. 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
  29. 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 (10.1039/C6DT03498E)
    DOI:
  30. G. Shrivastav, M. Agarwal, C. Chakravarty, 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
  31. 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
  32. 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
  33. 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
  34. 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
  35. 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
  36. 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
  37. 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
  38. R. Singh, R. Bansal, A. S. Rathore, G. Goel
    'Equilibrium Ensembles for Insulin Folding from Bias-Exchange Metadynamics'
    Biophysical Journal (2017)
    DOI:10.1016/j.bpj.2017.03.015
  39. 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
  40. 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
  41. 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
  42. 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
  43. J. Singh,A. Srivastava, P. Sharma, P. Pradhan, B. Kundu
    'DNA intercalators as amyloid assembly modulators: Mechanistic insights'
    RSC Advances (2017)
    DOI:10.1039/C6RA26313E
  44. N. Parashar, B. Srinivasan, S. S. Sinha, 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
  45. D. Sarker, S. Bhattacharya, P. Srivastava, S. Ghosh
    'Triggering of spin-flipping-modulated exchange bias in FeCo nanoparticles by electronic excitation'
    Scientific Reports (2017)
    DOI:10.1038/srep39292
  46. S. Prasad, C. Chakravarty, 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:10.1021acs.langmuir.5b04028
  2. N. Arora, A. Gupta, S. Sanghi, H. Aono, 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, 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

    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