Last modified: June 02 2017.

hpchelp@iitd.ac.in

Publications



    2017

  1. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. 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. 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
  2. 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
  3. 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
  4. 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
  5. 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
  6. 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
  7. 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
  8. 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
  9. 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
  10. 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
  11. 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
  12. 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
  13. 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
  14. ★ 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
  15. 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
  16. 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
  17. 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
  18. 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
  19. 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
  20. 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
  21. G. Shrivastav and M. Agarwal
    'Stress-Strain Relationships in Hydroxyl Substituted Polyethylene'
    Journal of Physical Chemistry B (2016)
    DOI:10.1021/acs.jpcb.6b05275
  22. 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
  23. ★ 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
  24. 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
  25. 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
  26. 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
  27. 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
  28. 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
  29. 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
  30. 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)