Drupal-Biblio47<style face="normal" font="default" size="100%">Density functional response approach for electric properties of molecules</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Ab initio and periodic DFT investigation of hydrogen storage on light metal-decorated MOF-5</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%">Metal or nonmetal cooperation with a phenyl group: route to catalysis? a computational investigation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Photoelectrochemical splitting of water with nanocrystalline Zn1-xMnxO thin films: first-principle DFT computations supporting the systematic experimental endeavor</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Can substituted allenes be highly efficient leaving groups in catalytic processes? a computational investigation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Enhanced electron field emission from NiCo2O4 nanosheet arrays</style>Drupal-Biblio17<style face="normal" font="default" size="100%">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</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Theoretical insight of nitric oxide adsorption on neutral and charged Pd-n (n=1-5) 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%">Photoluminescent tetrahedral d(10)-metal Schiff base complexes exhibiting highly ordered mesomorphism</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Computational survey of ligand properties on iron(III)-iron(II) redox potential: exploring natural attenuation of nitroaromatic compounds</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Nitrogen-doped graphene with a three-dimensional architecture assisted by carbon nitride tetrapods as an efficient metal-free electrocatalyst for hydrogen evolution</style>Drupal-Biblio17<style face="normal" font="default" size="100%">B(C6F5)(3): catalyst or initiator? insights from computational studies into surrogate silicon chemistry</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Revealing optoelectronic and transport properties of potential perovskites Cs2PdX6 (X = Cl, Br): A probe from density functional theory (DFT)</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Tuning of terahertz resonances of pyridyl benzamide derivatives by electronegative atom substitution</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Facile production of mesoporous WO3-rGO hybrids for high-performance supercapacitor electrodes: an experimental and computational study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">VSe2-reduced graphene oxide as efficient cathode material for field emission</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Investigating effect of strain on electronic and optical properties of lead free double perovskite Cs2AgInCl6 solar cell compound: A first principle calculation</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%">Insights into chemical reactions at the beginning of the universe: from HeH+ to H-3 (+)</style>Drupal-Biblio17<style face="normal" font="default" size="100%">One-dimensional multichannel g-C3N4.7 nanostructure realizing an efficient photocatalytic hydrogen evolution reaction and its theoretical investigations</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%">Chemically modified graphene sheets as potential sensors for organophosphate compounds(pesticide): A DFT study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Mitigating dendrite formation on a Zn electrode in aqueous zinc chloride by the competitive surface chemistry of an imidazole additive</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%">Quasi-molecular hydrogen storage capacity of graphene quantum dots: A dispersion corrected DFT study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Role of aromatic alcohol additives on asymmetric organocatalysis reactions: insights from theory</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%">Unveiling electronic structure and magnetic properties of AFe2O4 (A = Co, Ni, Zn, and Mg): Synergizing experimentation with DFT investigation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">C=C insertion over N=C=O of allyl isocyanate into the Ge-Si bond of a germylene</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Electronic, magnetic, and mechanical properties of co-doped GaSb: A promising diluted magnetic semiconductor</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Evaluating the catalytic potential of Lithium-decorated graphene quantum dots for small molecule activation</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Synthesis, characterization, computational and biological evaluation of pyrazole hydrazones as promising anti-inflammatory agents</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Effect of sulfonation density on acid strength in ion exchange resins: Insights from solid-state NMR and density functional theory</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Structural characterisation, anticancer properties, and BSA binding of 2,6-dipyrazinylpyridines: Insights from experiment and theory</style>