Drupal-Biblio17<style face="normal" font="default" size="100%">Density functional investigation of relativistic effects on the structure and reactivity of tetrahedral gold clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Influence of plane wave cut-off on structural and electronic properties in Sn-BEA and Ti-BEA zeolite water molecule interaction</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Probing lewis acidity and reactivity of Sn- and Ti-beta zeolite using industrially important moieties: a periodic density functional study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Understanding the reactivity properties of Au-n (6 <= n <= 13) clusters using density functional theory based reactivity descriptors</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Finite temperature behavior of gas phase neutral Au-n (3 <= n <= 10) clusters: a first principles investigation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Understanding the molecular conformations of Na-dimyristoylphosphatidylglycerol (DMPG) using DFT-based method</style>Drupal-Biblio17<style face="normal" font="default" size="100%">First principle investigation on the thermal stability of a golden fullerene: a case study of Au-32</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Influence of charge and ligand on the finite temperature behavior of gold clusters: a BOMD study on Au-6 cluster</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Computational investigation on the catalytic activity of Rh-6 and Rh4Ru2 clusters towards methanol activation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Dinitrogen activation by silicon and phosphorus doped aluminum clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Effect of silicon doping on the reactivity and catalytic activity of gold clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Contriving a catalytically active structure from an inert conformation: a density functionalinvestigation of Al, Hf, and Ge doping of Au-20 tetrahedral clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">DFT based assay for tailor-made terpyridine ligand-metal complexation properties</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Endohedrally doped gold nanocages: efficient catalysts for O-2 activation and CO oxidation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">N-2 activation on Al metal clusters: catalyzing role of BN-doped graphene support</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Dissociative adsorption of molecular hydrogen on BN-doped graphene-supported aluminum clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Au26: a case of fluxionality/co-existence</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Dissociative chemisorption of hydrogen molecules on defective graphene-supported aluminium clusters: a computational study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Dinitrogen activation on graphene anchored single atom catalysts: local site activity or surface phenomena</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Effective polysulfide trapping polar interlayer for high rate Li-S batteries</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Molecular and dissociative adsorption of oxygen on au-pd bimetallic clusters: role of composition and spin state of the cluster</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Probing the catalytic activity of pristine and doped Pd and Ni metal clusters towards H2O molecule</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Iron-catalyzed C(sp(2))-H alkylation of indolines and benzo[h]quinoline with unactivated alkyl chlorides through chelation assistance</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Surface functionalization: an efficient alternative for promoting the catalytic activity of closed shell gold clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Unravelling the distinct surface interactions of modified graphene nanostructures with methylene blue dye through experimental and computational approaches</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Durable metalloporphyrin 2D-polymer for photocatalytic hydrogen and oxygen evolution from river and sea waters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Electrocatalytic nitrogen reduction directed through the p-band center of boron on BSAC@Mo2C</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Enhanced photocatalytic properties of a chemically modified blue phosphorene</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Exploring edge functionalised blue phosphorene nanoribbons as novel photocatalysts for water splitting</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Finite temperature behavior of carbon atom-doped silicon clusters: depressed thermal stabilities, coexisting isomers, reversible dynamical pathways and fragmentation channels</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Graphene-based frustrated Lewis pairs as bifunctional catalysts for CO2 reduction via the dissociative chemisorption of molecular H-2: a periodic density functional perspective</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Mechanistic investigations on the catalytic transfer hydrogenation of lignin-derived monomers over Ru catalysts: theoretical and kinetic studies</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Ni(II)-catalyzed intramolecular C-H/C-H oxidative coupling: an efficient route to functionalized cycloindolones and indenoindolones</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Nitrogen activation to reduction on a recyclable V-SAC/BN-graphene heterocatalyst sifted through dual and multiphilic descriptors</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Role of chemical structure of support in enhancing the catalytic activity of a single atom catalyst toward NRR: a computational study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Substrate augmented catalytic activity towards NRR: a case study of Li doped Al clusters on defective graphene</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Thermal stability of an endohedrally doped aluminum nanoclusters: a BOMD study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Facile fabrication of nano silver phosphate on B-doped g-C3N4: an excellent p-n heterojunction photocatalyst towards water oxidation and Cr (VI) reduction</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Free base phthalocyanine coating as a superior corrosion inhibitor for copper surfaces: a combined experimental and theoretical study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">From ``Cosmic Cooking'' to chemistry of the future: a collective dialogue on chemistry as a tribute to Prof. Sourav Pal.</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Lewis acid-catalyzed chemodivergent and regiospecific reaction of phenols with quaternary peroxyoxindoles</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Mapping the finite-temperature behavior of conformations to their potential energy barriers: case studies on Si6B and Si5B clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Structure-property insights into chiral thiophene copolymers by direct heteroarylation polymerization</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Synergetic storage of ammonia over Al quantum dots embedded graphene sheets: a first principles perspective</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Tantalum based single, double, and triple atom catalysts supported on g-C2N monolayer for effective nitrogen reduction reaction: a comparative DFT investigation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Active site engineering and theoretical aspects of ``Superhydrophilic'' nanostructure array enabling efficient overall water electrolysis</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Can Li atoms anchored on boron- and nitrogen-doped graphene catalyze dinitrogen molecules to ammonia? a DFT study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Catalyst-assisted selective vinylation and methylallylation of a quaternary carbon center using tert-butyl acetate</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Chemical bridge-mediated heterojunction electron transport layers enable efficient and stable perovskite solar cells</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">D-A-D-based unsymmetrical thiosquaraine dye for the dye-sensitized solar cells(dagger)</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Electrocatalytic nitrogen reduction on defective graphene modulated from single atom catalyst to aluminium clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Expounding lemonal terpenoids as corrosion inhibitors for copper using DFT based calculations</style>Drupal-Biblio17<style face="normal" font="default" size="100%">FeCl2-catalyzed rearrangement of aryl peroxyoxindole into 1,3-benzooxazin-4-One</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">High rate, high temperature, dendrite free plating/stripping of Li in 3-dimensional honeycomb boron carbon nitride to realize an ultrastable lithium metal anode</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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.</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Iron-catalyzed regioselective C-H alkylation of indoles: an additive-free approach in renewable solvent</style>Drupal-Biblio17<style face="normal" font="default" size="100%">MnXWO4 nanostructure-based catalysts for single-step oxidation of cyclohexane and methane to oxygenates</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Quantum dot (Aun/Agn, n=3-8) capped single lipids: interactions and physicochemical properties</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Shape-controlled MoO3/MnO x nanocatalyst for the selective synthesis of 2-phenylquinoxaline drug motifs</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Steric and electronic effect in unsymmetrical squaraine dyes for dye-sensitized solar cells</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Sulfonated zinc phthalocyanine coating as an efficient and ecofriendly corrosion inhibitor for copper surfaces: an in silico led design and its experimental validation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Understanding the stability of an unprecedented Si-Be bond within quantum confinement</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Understanding the thermal stability of a 3d, 4d, and 5d element doped aluminium nanocluster through BOMD simulations</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Visible-light-active unsymmetrical squaraine dyes with pyridyl anchoring groups for dye-sensitized solar cells</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Aniline and indoline donors based far-red active unsymmetrical squaraine dyes for dye sensitized solar cells</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Breaking the Pt electron symmetry and OH spillover towards ptir active center for performance modulation in direct ammonia fuel cell</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Computational identification of most potent atom pair catalysts for electrocatalytic nitrogen reduction reaction over hydrogen evolution reaction</style>Drupal-Biblio17<style face="normal" font="default" size="100%">First-principles simulation of active site selectivity for CO2 and H2 adsorption on Mg(OH)+/Mg2+ and Ca(OH)+/Ca2+ zeolites</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Indazole-5-amine (AIA) as competing corrosion coating to Benzotriazole (BTAH) at the interface of Cu: A DFT and BOMD case study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Investigation of cathinone analogs targeting human dopamine transporter using molecular modeling</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Iron-catalyzed C-C and C-N bond-forming tandem amidation offering access to 3-amino-3-aminomethyl-2-oxindole frameworks</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Metal-organic frameworks for enhanced hydrogen generation from syngas: a density functional theory approach</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Polyvalent interaction and confinement to suppress polysulfide dissolution and improve electrocatalysis</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Scalable approach using a gC3N4 -covalent organic framework hybrid catalyst towards sustainable hydrogen production from seawater and wastewater</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Size and morphology dependent activity of Cu clusters for CO2 activation and reduction: a first principles investigation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Surface electronic properties-driven electrocatalytic nitrogen reduction on metal-conjugated porphyrin 2D-MOFs</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Synergistic combination of ZnCl2/Cu-BTC MOF for the photocatalytic oxidative deamination of benzylamines using CO2 under visible-light irradiation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Synergistic effect of lactam and pyridine nitrogen on polysulfide chemisorption and electrocatalysis in lithium sulfur batteries</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Triazatruxene amine donor-based visible-light-responsive unsymmetrical squaraine dyes for dye-sensitized solar cells</style>Drupal-Biblio17<style face="normal" font="default" size="100%">`Turning on' to glutathione: a rhodamine-based fluorescent chemodosimeter with nanomolar sensitivity</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Ultra-small Au nanoclusters with tailored photoluminescence properties using modified thiol ligands: a computational and experimental demonstration</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Binderless low silica X zeolite for methane separation from binary CO2/CH4 biogas stream: A comprehensive experimental and computational study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Boosting the CO2 reduction activity of Cu double-atom catalysts through coordination environment engineering</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Clove essential oil-supported disposable in-tip cellulose paper (DICP) device for facile extraction of anesthetic drugs from postmortem samples: a white analytical toxicology (WAT) approach</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Diamondoid all-carbon porous aromatic framework host for lithium-sulfur batteries</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Effect of cyclization and alkyl group wrapping in visible-light-active unsymmetrical squaraine dyes for dye-sensitized solar cells</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Effect of doping on electrocatalytic dehydrogenation and hydrogenation of methyl decalin-methyl naphthalene system</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Evaluating the preferential adsorption of N2 from a binary mixture of N2/O2 on extra-framework cations of zeolites: a computational and experimental study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Far-red active squaraine dye-sensitized photoanode for dye-sensitized solar cells with a copper (II/I) electrolyte</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Graphitic carbon nitride supported boron quantum dots: a transition metal free alternative for di-nitrogen to ammonia reaction</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Hot injection assisted electronically modulated twin and grain boundary rich sub-2 nm pt3co alloy resistant to phosphate ion for PEMFCs</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Hybrid pincer (PNN)Ni(II) complex catalyzed selective C-H alkylation of pyridones using unactivated alkyl chlorides</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Hydrogel electrolyte-mediated in situ Zn-anode modification and the Ru-RuO2/NGr-coated cathode for high-performance solid-state rechargeable Zn-air batteries</style>Drupal-Biblio17<style face="normal" font="default" size="100%">In silico designing of electrocatalysts for hydrogen evolution reaction: a focus on titanium metal-based diboride monolayers</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Integrated flue gas CO2 capture and conversion to formate: a sustainable approach</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Long cycling stability imparted to li-ion batteries by conjugated polymers with low dihedral angles and high electron density on functional groups</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Mimicking characteristics of cast iron for enhanced electrocatalytic dehydrogenation of methane</style>Drupal-Biblio17<style face="normal" font="default" size="100%">syn-Selective hydrosilylation and hydroboration of alkynes at room temperature catalyzed by a phosphine-free (NNN)Fe(ii) complex</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Unlocking enhanced redox dynamics: the power of a bifunctional catalytic zinc phosphide interface in full cell and pouch lithium-sulfur batteries</style>Drupal-Biblio17<style face="normal" font="default" size="100%">CO2, N2 and H2 adsorption in Zn2+-containing zeolites and metal-organic frameworks</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Dual-functional phosphomolybdic acid-polypyrrole-ionic liquid nanocomposites for energy storage and hydrogen evolution: experimental and theoretical studies</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Orthogonally Engineered Redox-Active Polyimide-Carbon Nanotube Hybrids for Long-Life Lithium-Ion Battery Cathode</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Self-healing hydrogel electrolyte enabled by dynamic polar covalent and noncovalent interactions for high-performance rechargeable zinc-metal batteries: a leap toward sustainable energy storage</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Silico imine-based ligand engineering of CALF-20 for electrocatalytic ammonia production</style>