Last modified: December 16 2018.
Contact: hpchelp [at] iitd.ac.in

Publications



    2018

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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'
    Elsevier (2018)
    DOI:10.1016/j.applthermaleng.2017.12.091
  11. 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
  12. 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'
    Elsevier (2018)
    DOI:10.1016/j.atmosenv.2018.04.054
  13. 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:10.18869/acadpub.jafm.73.248.28758
  14. 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
  15. V. M. Patel and P. Talukdar
    'Determination of radiative properties of representative and real open cell foam structures using the finite volume method'
    Elsevier (2018)
    DOI:10.1016/j.ijthermalsci.2018.06.001
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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
  31. 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
  32. 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
  33. 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
  34. 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

    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

    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