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“Selective binding of benzoquinone with a Pt-II-cyclophane constructed on the skeleton of N,N `-bis(salicylidene)-p-phenylenediamine: synthesis and spectroscopic studies”, Indian Journal of Chemistry Section A-Inorganic Bio-Inorganic Physical Theoretical & Analytical Chemistry, vol. 48, no. 12, pp. 1644-1651, 2009.
, “Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5”, International Journal of Hydrogen Energy, vol. 36, no. 17, pp. 10816-10827, 2011.
, “Scandium-decorated MOF-5 as potential candidates for room-temperature hydrogen storage: a solution for the clustering problem in MOFs”, Journal of Physical Chemistry C, vol. 116, no. 33, pp. 17336-17342, 2012.
, “Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: first-principle DFT computations supporting the systematic experimental endeavor”, International Journal of Hydrogen Energy, vol. 39, no. 8, pp. 3637-3648, 2014.
, “Hydrogen adsorption in ZIF-7: A DFT and ab-initio molecular dynamics study”, Chemical Physics Letters, vol. 651, pp. 178-182, 2016.
, “Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation”, Catalysis Science & Technology, vol. 12, no. 1, pp. 310-319, 2022.
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