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Pradip Kumar Ghorai

IISc, Bangalore (2005)
Area of Interest:
Computational and Theoretical Chemistry
Email ID:
Research Interest:

Computer simulation studies of

  • diffusion in confined media such as zeolites and in liquids

  • electron transfer

  • self-assembly

  • solvation dynamics
Academic Qualification:
  • Ph.D. (Computational Chemistry), Indian Institute of Science, Bangalore, 2005
  • M.Sc. (Physics), University of Calcutta, 1998
  • B.Sc. (Physics), University of Calcutta, 1996
  • Positions:
  • Postdoctoral Research Associate, Arizona State University, USA (2005)
  • Postdoctoral Research Associate, University of Michigan, Ann Arbor (2006-07)
  • Assistant Professor, Indian Institute of Science Education and Research (2008 - )
  • Awards and Honors:

    List of Publications:
    1. Phenalenyl Based Molecules: Tuning the  Lowest Unoccupied Molecular Orbital to Design Catalyst (with T. K. Sen, A. Mukherjee, A. Modak, D. Kratzert, M. Granitzka, D. Stalke and S. K. Mandal), Chem. Eur. J., 18, 54 (2012).

    2. Living Nanocatalyst for Effective Synthesis of Symmetrical Biaryls (with S. Santra, P. Ranjan and S. K. Mandal), Inorg. Chim. Acta, 372, 47 (2011).

    3. Assembling Zirconium and Calcium Moieties through an Oxygen Center for Intramolecular Hydroamination Reaction:  A Single System for Double Activation (with A. Mukherjee, S. Nembenna, T. K. Sen, S. P. Sarish, H. Ott, D. Stalke, S. K. Mandal and H. W. Roesky), Angew. Chem. Int. Ed., 50, 3968 (2011).

    4. Atomistic Simulation Study of Striped Phase Separation in Mixed-Ligand Self-Assembled Monolayer Coated Nanoparticles (with Sharon C Glotzer), J. Phys. Chem. C, 114, 19182 (2010).
    5. Conformational Preferences of n-Butane Inside Zeolite NaY: Comparison of Other Related Properties with iso-Butane", Pradip Kr. Ghorai, J. Phys. Chem. C, 114, 6492 (2010).

    6. The effect of nanometre-scale structure on interfacial energy (with Jeffrey J. Kuna, Kislon Voïtchovsky, Chetana Singh , Hao Jiang , Steve Mwenifumbo, Molly M. Stevens, Sharon C. Glotzer and Francesco Stellacci), Nature materials, 10, 837 (2009).

    7. Size Limitations for the Formation of Ordered Striped Nanoparticle (with R. P. Carney, G. A. DeVries, C. Dubois, H. Kim, J. Y. Kim, C. Singh, J. B. Tracy, R. L. Stiles, R. W. Murray, S. C. Glotzer, and F Stellacci), J. Am. Chem. Soc., 130, 798 (2008).

    8. Diffusion in Nanoporous Phases: Size Dependence and Levitation Effect (with S. Yashonath), J. Phys. Chem. B, 112, 665 (2008).

    9. Entropy-Mediated Patterning of Surfactant-Coated Nanoparticles and Surfaces (with Chetana Singh, Mark A. Horsch, Alicia M. Jackson, A. M. Larson, Francesco Stellacci, and Sharon C. Glotzer), Phys. Rev. Lett., 99, 226106 (2007).

    10. Molecular dynamics simulation study of self-assembled monolayers of alkanethiol surfactants on spherical gold nanoparticles (with S. C. Gotzer), J. Phys. Chem. C., 111, 15857 (2007).

    11. Solvent reorganization entropy of electron transfer in polar solvents (with Dmitry Matyushov), J. Phys. Chem. A, 110, 8857 (2006).

    12. Evidence in support of levitation effect as the reason for size dependence of ionic conductivity in water: a molecular dynamics study (with S. Yashonath), J. Phys. Chem. B, 110, 12179 (2006).

    13. Existence of a size dependent diffusivity maximum for uncharged solutes in water and its implications (with S. Yashonath), J. Phys. Chem. B, 110, 12102 (2006).

    14. Solvent reorganization of electron transitions in viscous solvents (with Dmitry Matyushov), J. Chem. Phys., 124, 144510 (2006).

    15. Intermolecular potential for methane in zeolite A and Y: Adsorption isotherm and related properties (with M. Sluiter, S. Yashonath and Y. Kawazoe), Solid State Science, 8, 248 (2006).

    16. Reorganization energy of electron transfer at the solvent glass transition (with Dmitry Matyushov), J. Phys. Chem. B, 110, 1866 (2006).

    17. Dynamical Arrest of Electron Transfer in Viscous Solvents (with Dmitry Matyushov), J. Am. Chem. Soc., 127, 16390 (2005).

    18. Diffusion maxima as a function of size in dense liquids (with A. V. Anil Kumar, Srikanth Sastry, and S. Yashonath), Phys. Rev. E, 72, 030202 (2005).

    19. Size-dependent maximum in ion conductivity : the levitation effect provides an alternative explanation (with S. Yashonath and R. M. Lynden-Bell), J. Phys. Chem. B, 109, 8120 (2005).

    20. Stokes-Einstein relation and levitation effect : size-dependent diffusion maximum in dense fluids and close packed disordered solids (with S. Yashonath), J. Phys. Chem. B, 109, 5824 (2005).

    21. Levitation Effect: Distinguishing anomalous from linear regime of guests sorbed in zeolites through the decay of intermediate scattering function and wavevector dependence of self diffusivity (with S. Yashonath), J. Phys. Chem. B, 109, 3979 (2005).

    22. Classification of the third regime in the size dependence of self diffusivity in levitation effect (with S. Yashonath), Chem. Phys. Lett., 402, 222 (2005).

    23. Diffusion anomaly at low temperature in confined systems from the rare events method (with S. Yashonath), J. Phys. Chem. B, 108, 7098 (2004).

    24. Translational and rotational diffusion of SF6 in zeolite NaY (with S. Yashonath), J. Chem. Phys., 120, 5315 (2004).

    25. Adsorption isotherm and other properties of methane in zeolite A from an intermolecular potential derived from ab initio calculations (with M. Sluiter, S. Yashonath and Y. Kawazoe), J. Am. Chem. Soc., 125, 16192 (2003).

    26. Diffusion anomaly as a function of molecular length of linear molecules: levitation effect (with S. Yashonath, P. Demontis and G. B. Suffritti), J. Am. Chem. Soc., 125, 7116 (2003).

    27. Low temperature intracage and intercage migration rates for guest atoms of varying sizes in zeolite NaY (with S. Yashonath), Chem. Phys. Lett., 359, 507 (2002).

    28. Estimation of slow diffusion rates in confined systems: CCl4 in zeolite NaA (with S. Yashonath and R. M. Lynden-Bell), Mol. Phys., 100, 641 (2002).