Last modified: December 26 2016.

hpchelp@iitd.ac.in

Publications



    2017

  1. 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. 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
  2. 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
  3. S. Sharma, A. Gupta, D. Dhabal and H. K. Kashyap
    'Pressure-dependent Morphology of Trihexyl(tetradecyl)phosphonium Ionic Liquids: A Molecular Dynamics Study'
    Journal of Chemical Physics (2016)
    DOI:10.1063/1.4963271
  4. D. Dhabal, C. Chakravarty, V. Molinero and H. K. Kashyap
    'Comparison of Liquid-state Anomalies in Stillinger-Weber Models of Water, Silicon and Germanium'
    Journal of Chemical Physics (2016)
    DOI:10.1063/1.4967939
  5. 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
  6. 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
  7. ★ 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
  8. 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
  9. 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
  10. 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
  11. 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 (2016)
    DOI:10.1002/fld.4291
  12. 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
  13. 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
  14. 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
  15. G. Shrivastav and M. Agarwal
    'Stress-Strain Relationships in Hydroxyl Substituted Polyethylene'
    Journal of Physical Chemistry B (2016)
    DOI:10.1021/acs.jpcb.6b05275
  16. 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
  17. ★ H. O. S. Yadav, G. Shrivastav, M. Agarwal, C. Chakravarty
    'Effective interactions between nanoparticles: Creating temperature-independent solvation environments for self-assembly'
    Journal of Chemical Physics (2016, ★ Featured Article : Volume 144, Issue 24, 28 June)
    DOI:10.1063/1.4954325
  18. 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
  19. 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
  20. 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
  21. 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
  22. 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
  23. 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
  24. 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



Conference Presentations


  1. M. Gupta, D. Nayar and C. Chkaravarty Nanoparticle Assembly: From Fundamentals to Applications Faraday Discussion held at IIT Bombay, Mumbai, India (Jan 07-09, 2016)
  2. M. Devak and Dhanya C.T. American Geophysical Union (AGU-2015) held at San Francisco, USA (Dec 14-18, 2015)
  3. B. M. Ningegowda and B. Premachandran Frontiers in Computational Physics Conference: Energy Sciences held at ETH Zurich, Switzerland (June 3 - June 5, 2015)
  4. Dr. Saswata Bhattacharya Hands-on workshop density-functional theory and beyond: First-principles simulations of molecules and materials held at Harnack-Haus of the Max Planck Society, Berlin, Germany (July 13 - July 23, 2015)
  5. 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 held at Texas U.S.A. (January 10 - January 15, 2016)
  6. M. Gupta, D. Nayar and C. Chkaravarty Theoretical Chemistry Symposium held at CSIR-NCL, Pune, India (Dec 18-21, 2014)
  7. M. Gupta, D. Nayar and C. Chkaravarty Dynamics of Complex Chemical and Biological Systems held at IIT Kanpur, Kanpur, India (Feb 13-15, 2014)