biblio
, “Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters”, Journal of Physical Chemistry C, vol. 113, no. 17, pp. 7101-7106, 2009.
, “Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction”, Chemical Physics Letters, vol. 484, no. 4-6, pp. 374-379, 2010.
, “Probing lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: a periodic density functional study”, Journal of Molecular Catalysis A-Chemical, vol. 329, no. 1-2, pp. 36-43, 2010.
, “Understanding the reactivity properties of Au-n (6 <= n <= 13) clusters using density functional theory based reactivity descriptors”, Journal of Physical Chemistry C, vol. 114, no. 14, pp. 6690-6703, 2010.
, “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.
, “Size- and shape-sensitive reactivity behavior of Al-n(n=2-5, 13, 30, and 100) clusters toward the N-2 molecule: a first-principles investigation”, Journal of Physical Chemistry C, vol. 115, no. 30, pp. 14615-14623, 2011.
, “Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method”, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.
, “First principle investigation on the thermal stability of a golden fullerene: a case study of Au-32”, Catalysis Today, vol. 198, no. 1, pp. 106-109, 2012.
, “Influence of charge and ligand on the finite temperature behavior of gold clusters: a BOMD study on Au-6 cluster”, Journal of Physical Chemistry C, vol. 117, no. 40, pp. 20982-20990, 2013.
, “Understanding the site selectivity in small-sized neutral and charged AI(n) (4 <= n <= 7) clusters using density functional theory based reactivity descriptors: a validation study on water molecule adsorption”, Journal of Physical Chemistry A, vol. 117, no. 36, pp. 8691-8702, 2013.
, “Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation”, Theoretical Chemistry Accounts , vol. 134, no. 1, p. 1597, 2014.
, “Dinitrogen activation by silicon and phosphorus doped aluminum clusters”, Journal of Physical Chemistry C, vol. 118, no. 34, pp. 19869-19878, 2014.
, “Effect of silicon doping on the reactivity and catalytic activity of gold clusters”, Journal of Physical Chemistry C, vol. 118, no. 14, pp. 7501-7507, 2014.
, “Contriving a catalytically active structure from an inert conformation: a density functionalinvestigation of Al, Hf, and Ge doping of Au-20 tetrahedral clusters”, Journal of Physical Chemistry C, vol. 120, no. 35, pp. 19636-19641, 2016.
, “DFT based assay for tailor-made terpyridine ligand-metal complexation properties”, Molecular Simulations, vol. 42, no. 8, pp. 618-627, 2016.
, “Endohedrally doped gold nanocages: efficient catalysts for O-2 activation and CO oxidation”, Physical Chemistry Chemical Physics, vol. 18, no. 10, pp. 7068-7074, 2016.
, “N-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support”, Physical Chemistry Chemical Physics, vol. 18, no. 40, pp. 27721-27727, 2016.
, “Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters”, Journal of Physical Chemistry C, vol. 121, no. 47, pp. 26493-26498, 2017.
, “Au26: a case of fluxionality/co-existence”, Physical Chemistry Chemical Physics , vol. 20, no. 13, pp. 8616-8623, 2018.
, “Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study”, Physical Chemistry Chemical Physics , vol. 20, no. 41, pp. 26506-26512, 2018.
, “Dinitrogen activation on graphene anchored single atom catalysts: local site activity or surface phenomena”, Journal of Physical Chemistry C, vol. 123, no. 45, pp. 27492-27500, 2019.
, “Effective polysulfide trapping polar interlayer for high rate Li-S batteries”, Journal of Materials Chemistry A, vol. 7, no. 16, pp. 10067-10076, 2019.
, “Molecular and dissociative adsorption of oxygen on au-pd bimetallic clusters: role of composition and spin state of the cluster”, Acs Omega, vol. 4, no. 7, pp. 12687-12695, 2019.
, “Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule”, Computational and Theoretical Chemistry, vol. 1170, p. 112624, 2019.
, “Iron-catalyzed C(sp(2))-H alkylation of indolines and benzo[h]quinoline with unactivated alkyl chlorides through chelation assistance”, ACS Catalysis, vol. 10, no. 13, pp. 7312-7321, 2020.
, “Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters”, Physical Chemistry Chemical Physics, vol. 22, no. 40, pp. 23351-23359, 2020.
, “Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches”, Journal of Hazardous Materials, vol. 388, p. 121755, 2020.
, “Unsymmetrical squaraine dyes for dye-sensitized solar cells: position of the anchoring group controls the orientation and self-assembly of sensitizers on the TiO2 surface and modulates its flat band potential”, Journal of Physical Chemistry C, vol. 124, no. 34, pp. 18436-18451, 2020.
, “Durable metalloporphyrin 2D-polymer for photocatalytic hydrogen and oxygen evolution from river and sea waters”, ChemCatChem, vol. 13, no. 7, pp. 1717-1721, 2021.
, “Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C”, Materials Advances, no. 1, 2021.
, “Enhanced photocatalytic properties of a chemically modified blue phosphorene”, RSC Advances , vol. 11, no. 22, pp. 13348-13358, 2021.
, “Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting”, New Journal of Chemistry, vol. 45, no. 7, pp. 3570-3580, 2021.
, “Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels”, New Journal of Chemistry, vol. 45, no. 18, pp. 8217-8227, 2021.
, “Graphene-based frustrated Lewis pairs as bifunctional catalysts for CO2 reduction via the dissociative chemisorption of molecular H-2: a periodic density functional perspective”, New Journal of Chemistry, vol. 45, no. 22, pp. 9959-9966, 2021.
, “An innovative light assisted production of acetic acid from CO2 and methanol: a first photocatalytic approach using a reusable cobalt(ii) molecular hybrid at atmospheric pressure”, Green Chemistry, vol. 23, no. 22, pp. 9048-9060, 2021.
, “Mechanistic investigations on the catalytic transfer hydrogenation of lignin-derived monomers over Ru catalysts: theoretical and kinetic studies”, ACS Sustainable Chemistry & Engineering, vol. 9, no. 42, pp. 14040-14050, 2021.
, “Ni(II)-catalyzed intramolecular C-H/C-H oxidative coupling: an efficient route to functionalized cycloindolones and indenoindolones”, ACS Catalysis, vol. 11, no. 19, pp. 12384-12393, 2021.
, “Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through dual and multiphilic descriptors”, Journal of Colloid and Interface Science, vol. 600, pp. 480-491, 2021.
, “Role of chemical structure of support in enhancing the catalytic activity of a single atom catalyst toward NRR: a computational study”, Frontiers in Chemistry, vol. 9, 2021.
, “Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene”, vol. 566, p. 150586, 2021.
, “Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study”, Theoretical Chemistry Accounts, vol. 140, no. 9, p. 132, 2021.
, “Facile fabrication of nano silver phosphate on B-doped g-C3N4: an excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction”, Journal of Alloys and Compounds, vol. 898, p. 162853, 2022.
, “First-principles investigation of the electrocatalytic reduction of CO2 on zirconium-based single-, double-, and triple-atom catalysts anchored on a graphitic carbon nitride monolayer”, ACS Applied Nano Materials, vol. 5, no. 10, pp. 15409-15417, 2022.
, “Free base phthalocyanine coating as a superior corrosion inhibitor for copper surfaces: a combined experimental and theoretical study”, Colloids and Surfaces A-Physicochemical and Engineering Aspects, vol. 648, p. 129138, 2022.
, “From ``Cosmic Cooking'' to chemistry of the future: a collective dialogue on chemistry as a tribute to Prof. Sourav Pal.”, Frontiers in Chemistry, vol. 10, p. 908165, 2022.
, “Lewis acid-catalyzed chemodivergent and regiospecific reaction of phenols with quaternary peroxyoxindoles”, Journal of Organic Chemistry, vol. 87, no. 21, pp. 14155-14167, 2022.
, “Mapping the finite-temperature behavior of conformations to their potential energy barriers: case studies on Si6B and Si5B clusters”, ACS Omega, vol. 7, no. 7, pp. 6167-6173, 2022.
, “Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization”, European Polymer Journal, vol. 181, p. 111676, 2022.
, “Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: a first principles perspective”, International Journal of Hydrogen Energy, vol. 47, no. 87, pp. 36873-36885, 2022.
, “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.
, “Active site engineering and theoretical aspects of ``Superhydrophilic'' nanostructure array enabling efficient overall water electrolysis”, Small, vol. 19, no. 50, 2023.
, “Can Li atoms anchored on boron- and nitrogen-doped graphene catalyze dinitrogen molecules to ammonia? a DFT study”, ChemPhysChem, vol. 24, no. 12, 2023.
, “Catalyst-assisted selective vinylation and methylallylation of a quaternary carbon center using tert-butyl acetate”, Journal of Organic Chemistry, vol. 88, no. 14, pp. 9686-9703, 2023.
, “Chemical bridge-mediated heterojunction electron transport layers enable efficient and stable perovskite solar cells”, ACS Applied Materials and Interfaces, vol. 15, no. 24, pp. 29597-29608, 2023.
, “Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study”, Applied Surface Science, vol. 619, p. 156745, 2023.
, “D-A-D-based unsymmetrical thiosquaraine dye for the dye-sensitized solar cells(dagger)”, Photochemistry and Photobiology, vol. 99, no. 2, pp. 529-537, 2023.
, “Electrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters”, Applied Surface Science, vol. 623, p. 157024, 2023.
, “Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations”, Applied Surface Science, vol. 614, p. 156066, 2023.
, “FeCl2-catalyzed rearrangement of aryl peroxyoxindole into 1,3-benzooxazin-4-One”, Advanced Synthesis & Catalysis, vol. 365, pp. 515-521, 2023.
, “Functionalized Mo2BX2 (X = H, OH, O) MBenes as a promising sensor, capturer and storage material for environmentally toxic gases: A case study of 1T and 2H phase”, Applied Surface Science, vol. 615, p. 156299, 2023.
“High rate, high temperature, dendrite free plating/stripping of Li in 3-dimensional honeycomb boron carbon nitride to realize an ultrastable lithium metal anode”, Journal of Energy Storage, vol. 68, p. 107547, 2023.
, “Insights into adsorption of various gases on extra-framework cations of zeolite: a dispersion corrected DFT study on zeolite cluster models with Li plus , Na plus and K plus ions”, Microporous and Mesoporous Materials, vol. 361, p. 112739, 2023.
, “Investigation of the effect of zeolite supports and the role of W-species for one-pot catalytic conversion of cellulose to ethylene glycol: theoretical & experimental studies.”, Chemistry-An Asian Journal, vol. 18, no. 4, 2023.
, “Iron-catalyzed regioselective C-H alkylation of indoles: an additive-free approach in renewable solvent”, Green Chemistry , vol. 25, no. 23, pp. 9733-9743, 2023.
, “MnXWO4 nanostructure-based catalysts for single-step oxidation of cyclohexane and methane to oxygenates”, ACS Applied Nano Materials, vol. 6, no. 9, pp. 7245-7258, 2023.
, “Quantum dot (Aun/Agn, n=3-8) capped single lipids: interactions and physicochemical properties”, Physical Chemistry Chemical Physics, vol. 25, no. 33, pp. 22294-22303, 2023.
, “Shape-controlled MoO3/MnO x nanocatalyst for the selective synthesis of 2-phenylquinoxaline drug motifs”, ACS Applied Nano Materials, vol. 6, no. 24, pp. 23442-23453, 2023.
, “Steric and electronic effect in unsymmetrical squaraine dyes for dye-sensitized solar cells”, Journal of physical chemistry C , vol. 127, pp. 22473-22488, 2023.
, “Sulfonated zinc phthalocyanine coating as an efficient and ecofriendly corrosion inhibitor for copper surfaces: an in silico led design and its experimental validation”, Langmuir, vol. 39, no. 48, pp. 17295-17307, 2023.
, “Understanding the stability of an unprecedented Si-Be bond within quantum confinement”, ACS Omega, vol. 8, no. 16, pp. 14814-14822, 2023.
, “Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations”, Molecular Simulation, vol. 49, no. 3, pp. 245-250, 2023.
, “Visible-light-active unsymmetrical squaraine dyes with pyridyl anchoring groups for dye-sensitized solar cells”, Langmuir, vol. 40, no. 1, pp. 251-263, 2023.
, “Aniline and indoline donors based far-red active unsymmetrical squaraine dyes for dye sensitized solar cells”, Chemphotochem, vol. 8, no. 2, 2024.
, “Breaking the Pt electron symmetry and OH spillover towards ptir active center for performance modulation in direct ammonia fuel cell”, Small, vol. 20, no. 49, 2024.
, “Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction”, Inter., vol. 58, pp. 1345-1358, 2024.
, “First-principles simulation of active site selectivity for CO2 and H2 adsorption on Mg(OH)+/Mg2+ and Ca(OH)+/Ca2+ zeolites”, Journal of Physical Chemistry C, vol. 128, no. 51, pp. 21659-21671, 2024.
, “Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study”, Computational and Theoretical Chemistry, vol. 1239, p. 114762, 2024.
, “Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling”, Journal of Biomolecular Structure & Dynamics, 2024.
, “Iron-catalyzed C-C and C-N bond-forming tandem amidation offering access to 3-amino-3-aminomethyl-2-oxindole frameworks”, Advanced Synthesis & Catalysis, vol. 366, no. 12, pp. 2801-2810, 2024.
, “Metal-organic frameworks for enhanced hydrogen generation from syngas: a density functional theory approach”, CHEMPLUSCHEM, vol. 89, 2024.
, “Polyvalent interaction and confinement to suppress polysulfide dissolution and improve electrocatalysis”, CATALYSIS SCIENCE & TECHNOLOGY, vol. 14, no. 12, pp. 3416-3423, 2024.
, “Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study”, Journal of Energy Storage, vol. 84, 2024.
, “Scalable approach using a gC3N4 -covalent organic framework hybrid catalyst towards sustainable hydrogen production from seawater and wastewater”, CHEMICAL SCIENCE, vol. 15, no. 33, pp. 13381-13388, 2024.
, “Size and morphology dependent activity of Cu clusters for CO2 activation and reduction: a first principles investigation”, ChemPhysChem, vol. 25, no. 24, 2024.
, “Surface electronic properties-driven electrocatalytic nitrogen reduction on metal-conjugated porphyrin 2D-MOFs”, ACS Applied Materials and Interfaces, vol. 16, no. 7, pp. 8707-8716, 2024.
, “Synergistic combination of ZnCl2/Cu-BTC MOF for the photocatalytic oxidative deamination of benzylamines using CO2 under visible-light irradiation”, ACS Applied Engineering Materials, vol. 2, no. 8, pp. 2095–2101, 2024.
, “Synergistic effect of lactam and pyridine nitrogen on polysulfide chemisorption and electrocatalysis in lithium sulfur batteries”, ACS APPLIED MATERIALS & INTERFACES, vol. 16, pp. 42059-42068, 2024.
, “Triazatruxene amine donor-based visible-light-responsive unsymmetrical squaraine dyes for dye-sensitized solar cells”, ACS Applied Energy Materials, vol. 7, no. 18, pp. 7982-7991, 2024.
, “`Turning on' to glutathione: a rhodamine-based fluorescent chemodosimeter with nanomolar sensitivity”, ChemistrySelect, vol. 9, no. 37, p. e202402943, 2024.
, “Ultra-small Au nanoclusters with tailored photoluminescence properties using modified thiol ligands: a computational and experimental demonstration”, Particle & Particle Systems Characterization, vol. 41, no. 10, 2024.
, “Far-red active squaraine dye-sensitized photoanode for dye-sensitized solar cells with a copper (II/I) electrolyte”, Journal of Photochemistry and Photobiology A-Chemistry, vol. 459, p. 116086, 2025.