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D.  Mishra and Pal, S., ?Ionization potential and structure relaxation of adenine, thymine, guanine and cytosine bases and their base pairs: a quantification of reactive sites?, Journal of Molecular Structure-Theochem, vol. 902, no. 1-3, pp. 96-102, 2009.\par \par H. Sekhar De, Krishnamurty, S., Mishra, D., and Pal, S., ?Finite temperature behavior of gas phase neutral Au-n (3 <= n <= 10) clusters: a first principles investigation?, Journal of Physical Chemistry C, vol. 115, no. 35, pp. 17278-17285, 2011.\par \par D.  Mishra, Pal, S., and Krishnamurty, S., ?Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method?, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.\par \par G.  Priya, Kotmale, A. S., Gawade, R. L., Mishra, D., Pal, S., Puranik, V. G., Rajamohanan, P. R., and Sanjayan, G. J., ?Helical folding in heterogeneous foldamers without inter-residual backbone hydrogen-bonding?, Chemical Communications, vol. 48, no. 71, pp. 8922-8924, 2012.\par \par B. S.  Kulkarni, Mishra, D., and Pal, S., ?Role of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study?, Journal of Chemical Sciences, vol. 125, no. 5, pp. 1247-1258, 2013.\par \par D.  Mishra, Das, S., Krishnamurthy, S., and Pal, S., ?Understanding the orientation of water molecules around the phosphate and attached functional groups in a phospholipid molecule: a DFT-based study?, Molecular Simulation, vol. 39, no. 12, pp. 937-955, 2013.\par \par M. K.  Munshi, Gade, S. M., Mane, M. V., Mishra, D., Pal, S., Vanka, K., Rane, V. H., and Kelkar, A. A., ?1,8-Diazabicyclo[5.4.0]undec-7-ene (DBU): a highly efficient catalyst in glycerol carbonate synthesis?, Journal of Molecular Catalysis A-Chemical, vol. 391, pp. 144-149, 2014.\par \par }