biblio
Found 31 results
Filters: Keyword is Density functional theory [Clear All Filters]
, “Evaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation”, Chemical Physics, vol. 595, p. 112682, 2025.
, “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.
, “Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study”, Journal of Energy Storage, vol. 84, 2024.
, “Role of aromatic alcohol additives on asymmetric organocatalysis reactions: insights from theory”, Chemistry-an asian jounrnal, vol. 19, 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.
, “Unveiling electronic structure and magnetic properties of AFe2O4 (A = Co, Ni, Zn, and Mg): Synergizing experimentation with DFT investigation”, Solid State Communications, vol. 382, p. 115459, 2024.
, “Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study”, Applied Surface Science, vol. 619, p. 156745, 2023.
, “Mitigating dendrite formation on a Zn electrode in aqueous zinc chloride by the competitive surface chemistry of an imidazole additive”, ACS Applied Materials and Interfaces, vol. 15, no. 19, pp. 23093-23103, 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.
, “Insights into chemical reactions at the beginning of the universe: from HeH+ to H-3 (+)”, Frontiers in Chemistry, vol. 9, p. 679750, 2021.
, “One-dimensional multichannel g-C3N4.7 nanostructure realizing an efficient photocatalytic hydrogen evolution reaction and its theoretical investigations”, ACS Applied Energy Materials, vol. 4, no. 4, pp. 3118-3129, 2021.
, “Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation”, Journal of Alloys and Compounds, vol. 817, p. 152758, 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.
, “Facile production of mesoporous WO3-rGO hybrids for high-performance supercapacitor electrodes: an experimental and computational study”, ACS Sustainable Chemistry & Engineering, vol. 7, no. 2, pp. 2350-2359, 2019.
, “VSe2-reduced graphene oxide as efficient cathode material for field emission”, Journal of Physics and Chemistry of Solids , vol. 128, pp. 384-390, 2019.
, “B(C6F5)(3): catalyst or initiator? insights from computational studies into surrogate silicon chemistry”, ACS Catalysis, vol. 8, no. 7, pp. 6163-6176, 2018.
, “Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)”, Solar Energy, vol. 162, pp. 336-343, 2018.
, “Tuning of terahertz resonances of pyridyl benzamide derivatives by electronegative atom substitution”, Journal of Infrared, Millimeter, and Terahertz Waves, vol. 39, no. 7, pp. 636–650, 2018.
, “Computational survey of ligand properties on iron(III)-iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds”, Monatshefte Fur Chemie, vol. 148, no. 4, pp. 655-668, 2017.
, “Nitrogen-doped graphene with a three-dimensional architecture assisted by carbon nitride tetrapods as an efficient metal-free electrocatalyst for hydrogen evolution”, Chemelectrochem, vol. 4, no. 10, pp. 2643-2652, 2017.
, “DFT based assay for tailor-made terpyridine ligand-metal complexation properties”, Molecular Simulations, vol. 42, no. 8, pp. 618-627, 2016.
, “Photoluminescent tetrahedral d(10)-metal Schiff base complexes exhibiting highly ordered mesomorphism”, Polyhedron, vol. 105, pp. 150-158, 2016.
, “Can substituted allenes be highly efficient leaving groups in catalytic processes? a computational investigation”, Journal of Computational Chemistry, vol. 36, no. 11, pp. 795-804, 2015.
, “Enhanced electron field emission from NiCo2O4 nanosheet arrays”, Materials Research Express, vol. 2, no. 9, p. 095011, 2015.
, “Novel 2,6-diformyl-4-methyl phenol based chemosensor for Zn-II ion by ratiometric displacement of Cd-II ion and its application for cell imaging on human melanoma cancer cells”, Journal of the Indian Chemical Society, vol. 92, no. 11, pp. 1729-1745, 2015.
, “Theoretical insight of nitric oxide adsorption on neutral and charged Pd-n (n=1-5) clusters”, International Journal of Quantum Chemistry, vol. 115, no. 13, pp. 837-845, 2015.
, “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.
, “Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation”, ACS Catalysis, vol. 3, no. 5, pp. 920-927, 2013.
, “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.
, “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.
, “Density functional response approach for electric properties of molecules”, in International Conference on Computational Methods in Sciences and Engineering (ICCMSE 2005), Corinth, Greece, 2005, vol. 3, pp. 142-151.