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“Au26: a case of fluxionality/co-existence”, Physical Chemistry Chemical Physics , vol. 20, no. 13, pp. 8616-8623, 2018.
, “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.
, “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.
, “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.
, “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.
, “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.
, “DFT based assay for tailor-made terpyridine ligand-metal complexation properties”, Molecular Simulations, vol. 42, no. 8, pp. 618-627, 2016.
, “Dinitrogen activation by silicon and phosphorus doped aluminum clusters”, Journal of Physical Chemistry C, vol. 118, no. 34, pp. 19869-19878, 2014.
, “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.
, “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.
, “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.
, “Durable metalloporphyrin 2D-polymer for photocatalytic hydrogen and oxygen evolution from river and sea waters”, ChemCatChem, vol. 13, no. 7, pp. 1717-1721, 2021.
, “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.
, “Effective polysulfide trapping polar interlayer for high rate Li-S batteries”, Journal of Materials Chemistry A, vol. 7, no. 16, pp. 10067-10076, 2019.
, “Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C”, Materials Advances, no. 1, 2021.
, “Electrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters”, Applied Surface Science, vol. 623, p. 157024, 2023.
, “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.
, “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.
, “Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations”, Applied Surface Science, vol. 614, p. 156066, 2023.
, “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.
, “FeCl2-catalyzed rearrangement of aryl peroxyoxindole into 1,3-benzooxazin-4-One”, Advanced Synthesis & Catalysis, vol. 365, pp. 515-521, 2023.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
“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.
, “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.
, “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.
, “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 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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “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.
, “Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization”, European Polymer Journal, vol. 181, p. 111676, 2022.
, “Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene”, vol. 566, p. 150586, 2021.
, “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.
, “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.
, “Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study”, Theoretical Chemistry Accounts, vol. 140, no. 9, p. 132, 2021.
, “Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method”, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.
, “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.
, “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.
, “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.
, “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.
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