biblio
, “Bond length variations: electron number profiles and transferable atomic sizes”, Journal of Molecular Structure, vol. 936, no. 1-3, pp. 1-8, 2009.
, “Effect of solvents having different dielectric constants on reactivity: a conceptual DFT approach”, International Journal of Quantum Chemistry, vol. 110, no. 9, pp. 1642-1647, 2010.
, “Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method”, Molecular Simulation, vol. 37, no. 11, pp. 953-963, 2011.
, “Behaviour of density functional theory for electric response properties at distorted geometries of molecules”, Theoretical Chemistry Accounts, vol. 131, no. 2, p. 1094, 2012.
, “Radical mediated deoxygenation of inositol benzylidene acetals: conformational analysis, DFT calculations, and mechanism”, Carbohydrate Research, vol. 351, pp. 26-34, 2012.
, “GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives”, Magnetic Resonance in Chemistry, vol. 51, no. 12, pp. 767-774, 2013.
, “Role of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study”, Journal of Chemical Sciences, vol. 125, no. 5, pp. 1247-1258, 2013.
, “First naphthosemiquinone complex of K+ with vitamin K3 analog: experiment and density functional theory”, Journal of Molecular Structure, vol. 1088, pp. 56-63, 2015.
, “Does the position of the electron-donating nitrogen atom in the ring system influence the efficiency of a dye-sensitized solar cell? A computational study”, Journal of Molecular Modeling, vol. 22, no. 6, p. 121, 2016.
, “Site-selective synthesis and characterization of BODIPY-acetylene copolymers and their transistor properties”, Journal of Polymer Science Part A-Polymer Chemistry, vol. 54, no. 13, pp. 1978-1986, 2016.
, “Binding selectivity of vitamin K3 based chemosensors towards nickel(II) and copper(II) metal ions”, Journal of molecular Structure, vol. 1143, 2017.
, “Novel interaction study of Th(IV) and Zr(IV) with 4-sulfonatocalix[6]arene: experimental and theoretical investigation”, Polyhedron, vol. 137, p. 137, 2017.
, “Tetranuclear cubane Cu4O4 complexes as prospective anticancer agents: Design, synthesis, structural elucidation, magnetism, computational and cytotoxicity studies”, Inorganic Chimica Acta, vol. 473, pp. 121-132, 2018.
, “Aluminum cluster for CO and O-2 adsorption”, Journal of Molecular Modeling, vol. 25, no. 1, p. 2, 2019.
, “Nature of electrophilic oxygen: insights from periodic density functional theory investigations”, Surface Science, vol. 679, pp. 188-195, 2019.
, “Synthesis, characterization, pharmacological and computational studies of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole incorporated azo dyes”, Journal of Molecular Structure, vol. 1179, pp. 630-641, 2019.
, “Amidinato germylene-zinc complexes: synthesis, bonding, and reactivity”, Chemistry-An Asian Journal, vol. 15, no. 19, pp. 3116-3121, 2020.
, “Mixed metal oxide: a new class of catalyst for methanol activation”, Applied Surface Science, vol. 534, p. 147449, 2020.
, “Glycerol-triazole conjugated rhodamine as colorimetric and fluorimetric sensor for Cu2+”, ChemistrySelect, vol. 6, no. 34, pp. 9288-9292, 2021.
, “Insights into the nature of self-extinguishing external donors for ziegler-natta catalysis: a combined experimental and DFT study”, ChemCatChem, vol. 13, no. 2, pp. 674-681, 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.
, “Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene”, vol. 566, p. 150586, 2021.
, “Unsymmetrical sp(2)-sp(3) disilenes”, Angewandte Chemie-International Edition, vol. 60, no. 38, pp. 20706-20710, 2021.
, “Doped 2D VX2 (X = S, Se, Te) monolayers as electrocatalysts for ammonia production: a DFT based study”, Applied Surface Science, vol. 602, p. 154401, 2022.
, “From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study”, Applied Surface Science, vol. 602, p. 154150, 2022.
, “Looking beyond adsorption energies to understand interactions at surface using machine learning”, ChemistrySelect, vol. 7, no. 39, p. e202202414, 2022.
, “Regioselectivity in metalloradical catalyzed C-H bond activation: a theoretical study”, Journal of Organometallic Chemistry, vol. 957, p. 122179, 2022.
, “Role of facet in the competitive pathway of ethylene epoxidation”, Surface Science, vol. 716, p. 121954, 2022.
, “Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization”, European Polymer Journal, vol. 181, p. 111676, 2022.
, “Electronic fingerprints for diverse interactions of methanol with various Zn-based systems”, Surface Science, vol. 736, p. 122350, 2023.
, “Enhancing diradical character of chichibabin's hydrocarbon through fluoride substitution”, ChemPlusChem, vol. 88, no. 8, p. e202300273, 2023.
, “Hydrogen from catalytic non-thermal plasma-assisted steam methane reforming reaction”, International Journal of Hydrogen Energy, vol. 48, no. 63, pp. 24328-24341, 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.
, “4-aminoantipyrine linked bis-1,2,3-triazole based probes for Cu(II) sensing”, Journal of Molecular Structure , vol. 1297, 2024.
, “Designing of imine thiophene-ligated metal-complexes and implication in ethylene polymerization”, Journal of Macromolecular Science Part A-Pure and Applied Chemistry, 2024.
, “Exploring the catalytic potential of Mg-Cu alloys for enhanced activity toward CO2 hydrogenation”, Molecular Catalysis , vol. 556, 2024.
, “From digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions”, Applied Surface Science, vol. 669, p. 160527, 2024.
, “Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation”, Journal of Molecular Graphics and Modelling , vol. 126, 2024.
, “What leads to direct epoxidation? an exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)”, Computational Materials Science , vol. 239, 2024.
, “Design and synthesis of PtPdNiCoMn high-entropy alloy electrocatalyst for enhanced alkaline hydrogen evolution reaction: a theoretically supported predictive design approach”, Advanced Functional Materials, vol. 35, no. 17, 2025.
, “Facet dependence for solvent-modulated proton-coupled electron transfer in furfural acetalization on Pd nanostructures”, Chemical Engineering Journal, vol. 514, p. 163159, 2025.
, “In silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers”, International Journal of Hydrogen Energy, vol. 133, pp. 91-100, 2025.
, “Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole”, Journal of Molecular Structure, vol. 1338, p. 142274, 2025.