Faculty Profile

Effect of Electron WithdrawingDonating Groups on the Sensitizing Action of the Novel Organic Dye 3(5(4(diphenylamino)styryl)thiophen2yl)2cyanoacrylic acid for Ntype Dye Sensitized Solar Cells A Theoretical Study. J. Phys. Chem. C, Scopus, APR-Select, Accepted, 00

Chemistry of Biologically active Oxadiazole analogues Current Status and Future Applications,Russian Journal of Bioorganic chemistry, Scopus, -2021, XX, 00

Triazole based isatin derivatives may inhibit kinases that are crucial for cancer growth Insight from Electronic Structure, Docking and MD SimulationsJ. Mol. Graph. Model, Scopus, APR-2021, XX, 00

The role of anchoring groups in ruthenium(II)bipyridine sensitized ptype semiconductor solar cells a quantum chemical approachJournal of Physics B Atomic, Molecular and Optical Physics, Web of science, AUG-2020, Accepted, 00

Determination of potential inhibitors based on isatin derivatives against SARSCoV2 main protease (mpro) a molecular docking, molecular dynamics and structureactivity relationship studiesJournal of Biomolecular Structure and Dynamics, Web of science, OCT-2020, Xx, 00

The role of anchoring groups in ruthenium(II)bipyridine sensitized ptype semiconductor solar cellsa quantum chemical approachJournal of Physics B Atomic, Molecular and optical physics , Web of science, NOV-2020, 53, 234001

Screening donor and acceptor groups for organic azobased dyes for dye sensitized solar cellsJ. Mol. Structure , Web of science, OCT-2020, 1228, 129776

In silico studies to understand the adsorbent properties of CuO nanoclusters for toxic water soluble dyesJournal of the Indian Chemical Society, Scopus, SEP-2020, 97, 1531-1538

Can Stereoelectronically Rich Heterocyclic Systems Used as Peroxosolvates?Int. J. Innov. Sci. Res. Tech. , Google scholar, -2019, 4, 642-654

Does involving additional linker always increase the efficiency of an organic dye for ptype dye sensitized solar cells?ACS Applied Energy Materials, Scopus, -2019, 2, 6341-6347

Promising sensitizers for Dye Sensitized Solar Cells A comparison of Ru(II) with other earths scarce and abundant metal polypyridine complexesInt. J. Quant. Chem. , Scopus, -2019, 119, 25963

Enantioselectivity of [4 2] cycloaddition between cyclopentadiene and azachalcone with DNA based hybrid catalyst in aqueous medium A computational studyJ. Indian Chem. Soc., Scopus, -2018, 95, 1551-1558

ElectrodeElectrolyte Interface in the LiO2 Battery Insight from Molecular Dynamics Study.J. Phys. Chem. C, Scopus, -2017, 121, 14463-14469

Exploiting hydrogen bonding interactions to probe smaller linear and cyclic diamines binding with Gquadruplexes A DFT and Molecular Dynamics Study.Phys. Chem. Chem. Phys., Scopus, -2017, 19, 11474-11484

Exploiting hydrogen bonding interactions to probe smaller linear and cyclic diamines binding with G-quadruplexes: A DFT and Molecular Dynamics Study. Mrinal K. Si, Anik Sen, Bishwajit Ganguly, Phys. Chem. Chem. Phys. 2017, 19, 11474-11484, ISSN. No. 1463-9084.Phys. Chem. Chem. Phys., , APR-2017, ,

H bond and electric field correlations for water in highly hydrated crystalsInt. J. Quant. Chem. , Scopus, -2016, 116, 67-80

Revealing the parameters to design the habit modifiers for rocksalt crystals empirical to rational approachCan. J. Chem., Scopus, -2015, 93, 1219-1225

Design of Efficient MetalFree Organic Dyes Having an Azacyclazine Scaffold as the Donor Fragment for Dye Sensitized Solar CellsJ. Phys. Chem. C, Scopus, -2014, 118, 20763-20771

Probing the role of solvation in predicting the pi Facial Selectivity of 5 Fluoro 2 methylene adamantane with peracid A Case Study. Computational and Theoretical Chemistry , Scopus, -2013, 1026, 46-54

In Silico Studies towards Understanding the Interactions of the DNA basepairs with protonated LinearCyclic DiaminesJ. Phys. Chem. B, Scopus, -2013, 117, 9840-9850

A computational study toward understanding the separation of ions of potassium chloride microcrystal in waterTheoretical Chemistry Accounts, Scopus, -2012, 131, 1-13

Is Dual Morphology of RockSalt Crystals Possible with a Single Additive? The Answer Is Yes, with Barbituric AcidAngew. Chem. Int. Ed. , Scopus, -2012, 51, 11279-11283

Microwave assisted isomerization of alkenyl aromatics over solid base catalysts an understanding through theoretical studyRSC Advances, Scopus, -2012, 2, 6871-6878

Does Bridging Geometry Influence Interfacial Electron Transfer Dynamics? Case of Enediol TiO2 System. J. Phys. Chem. C, Scopus, -2012, 116, 98-103

Photosensitization of nanoparticulate TiO2 using a Re(I)polypyridyl complex studies on interfacial electron transfer in the ultrafast time domainPhys. Chem. Chem. Phys., Scopus, -2012, 14, 8192-8198

A computational approach towards predicting pi facial selectivity in sterically unbiased olefins an evaluation of the relative importance of electrostatic and orbital effectsTetrahedron, Scopus, -2011, 67, 3754-3762

First principle study towards the influence of Cd2 on the morphology of sodium chloride. J. Mol. Graph. Model., Scopus, -2010, 28, 413-419

Probing the influence of solvent effects on the conformational behavior of 1,4diazacyclohexane systemsJ. Mol. Struct. , Scopus, -2010, 984, 294-299

Electrostatic origin towards the reversal of facial selectivity of 5,6cis,exodisubstituted bicyclic[2.2.2]oct2enes with mchloroperbenzoic acid and diazomethane a computational studyTetrahedron Letters, Scopus, -2010, 51, 143-146

Effect of steric crowding on ion selectivity for calixcrown hybrid ionophores experimental, molecular modeling and crystallographic studiesNew Journal of Chemistry, Scopus, -2010, 34, 2796-2805

What is the Minimum Number of Water Molecules Required to Dissolve a Potassium Chloride Molecule? J. Comput. Chem. , Scopus, -2010, 31, 2948-2954

Sensitization of Nanocrystalline TiO2 anchored with pendant catechol functionality using a new tetracyanato ruthenium(II) polypyridyl complex. Inorg. Chem., Scopus, -2010, 49, 4167-4174

Probing the influence of pH dependent citric acid towards the morphology of rock salt a computational study.CrystEngComm, Scopus, -2009, 11, 2660-2667