Drupal-Biblio17<style face="normal" font="default" size="100%">Bond length variations: electron number profiles and transferable atomic sizes</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Effect of solvents having different dielectric constants on reactivity: a conceptual DFT approach</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%">Behaviour of density functional theory for electric response properties at distorted geometries of molecules</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Radical mediated deoxygenation of inositol benzylidene acetals: conformational analysis, DFT calculations, and mechanism</style>Drupal-Biblio17<style face="normal" font="default" size="100%">GIAO/DFT studies on 1,2,4-triazole-5-thiones and their propargyl derivatives</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Role of substituents on the reactivity and electron density profile of diimine ligands: a density functional theory based study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">First naphthosemiquinone complex of K+ with vitamin K3 analog: experiment and density functional theory</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Site-selective synthesis and characterization of BODIPY-acetylene copolymers and their transistor properties</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Binding selectivity of vitamin K3 based chemosensors towards nickel(II) and copper(II) metal ions</style>
Drupal-Biblio17<style face="normal" font="default" size="100%">Novel interaction study of Th(IV) and Zr(IV) with 4-sulfonatocalix[6]arene: experimental and theoretical investigation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Tetranuclear cubane Cu4O4 complexes as prospective anticancer agents: Design, synthesis, structural elucidation, magnetism, computational and cytotoxicity studies</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Aluminum cluster for CO and O-2 adsorption</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Nature of electrophilic oxygen: insights from periodic density functional theory investigations</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Synthesis, characterization, pharmacological and computational studies of 4, 5, 6, 7-tetrahydro-1, 3-benzothiazole incorporated azo dyes</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Amidinato germylene-zinc complexes: synthesis, bonding, and reactivity</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Mixed metal oxide: a new class of catalyst for methanol activation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Glycerol-triazole conjugated rhodamine as colorimetric and fluorimetric sensor for Cu2+</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Insights into the nature of self-extinguishing external donors for ziegler-natta catalysis: a combined experimental and DFT study</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%">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%">Unsymmetrical sp(2)-sp(3) disilenes</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Doped 2D VX2 (X = S, Se, Te) monolayers as electrocatalysts for ammonia production: a DFT based study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">From molecular adsorption to decomposition of methanol on various ZnO facets: a periodic DFT study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Looking beyond adsorption energies to understand interactions at surface using machine learning</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Regioselectivity in metalloradical catalyzed C-H bond activation: a theoretical study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Role of facet in the competitive pathway of ethylene epoxidation</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%">Electronic fingerprints for diverse interactions of methanol with various Zn-based systems</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Enhancing diradical character of chichibabin's hydrocarbon through fluoride substitution</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Hydrogen from catalytic non-thermal plasma-assisted steam methane reforming reaction</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%">4-aminoantipyrine linked bis-1,2,3-triazole based probes for Cu(II) sensing</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Designing of imine thiophene-ligated metal-complexes and implication in ethylene polymerization</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Exploring the catalytic potential of Mg-Cu alloys for enhanced activity toward CO2 hydrogenation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">From digital blueprint to chemical reality: methanol to formaldehyde at ambient conditions</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Insights on prussian blue analogue cathode material engineered with polypyrrole surface protection layer for aqueous rechargeable zinc metal battery</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Single-atom alloys of Cu(211) with earth-abundant metals for enhanced activity towards CO2 dissociation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">What leads to direct epoxidation? an exhaustive DFT investigation of electrophilic oxygen mediated epoxidation of ethylene on Ag(100)</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Design and synthesis of PtPdNiCoMn high-entropy alloy electrocatalyst for enhanced alkaline hydrogen evolution reaction: a theoretically supported predictive design approach</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Facet dependence for solvent-modulated proton-coupled electron transfer in furfural acetalization on Pd nanostructures</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%">Synthesis, crystal structure, DFT calculation and catalytic activity of a polymer complex of zinc(II) succinate with 2-amino-1,3,4-thiadiazole</style>