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Journal Article
M. More, Pahari, S., Roy, S., and Venkatnathan, A., “Characterization of the structures and dynamics of phosphoric acid doped benzimidazole mixtures: a molecular dynamics study”, Journal of Molecular Modeling, vol. 19, no. 1, pp. 109-118, 2013.
S. Pahari and Roy, S., “Evidence and characterization of dynamic heterogeneity in binary mixtures of phosphoric acid and benzimidazole”, Journal of Chemical Physics, vol. 139, no. 15, p. 154701, 2013.
A. A. Deshpande, Torris, A. A. T., Pahari, S., Menon, S. K., Badiger, M. V., Rajamohanan, P. R., Wadgaonkar, P. P., Roy, S., and Tonelli, C., “Mechanism of the formation of microphase separated water clusters in a water-mediated physical network of perfluoropolyether tetraol”, Soft Matter, vol. 14, pp. 2339-2345, 2018.
S. Pahari, Choudhury, C. Kumar, Pandey, P. Raj, More, M., Venkatnathan, A., and Roy, S., “Molecular dynamics simulation of phosphoric acid doped monomer of polybenzimidazole: a potential component polymer electrolyte membrane of fuel cell”, Journal of Physical Chemistry B, vol. 116, no. 24, pp. 7357-7366, 2012.
S. Pahari and Roy, S., “Proton transport mechanism of imidazole, triazole and phosphoric acid mixtures from ab initio molecular dynamics simulations”, Physical Chemistry Chemical Physics, vol. 17, no. 45, pp. 30551-30559, 2015.
S. Pahari and Roy, S., “Structural and conformational properties of polybenzimidazoles in melt and phosphoric acid solution: a polyelectrolyte membrane for fuel cells”, RSC Advances, vol. 6, no. 10, pp. 8211-8221, 2016.