Drupal-Biblio17<style face="normal" font="default" size="100%">Correlation between the variation in observed melting temperatures and structural motifs of the global minima of gallium clusters: an ab initio study</style>Drupal-Biblio10<style face="normal" font="default" size="100%">Design and engineering of organic molecules for customizable terahertz tags</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Rationalizing the role of structural motif and underlying electronic structure in the finite temperature behavior of atomic clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Scaling up the shape: a novel growth pattern of gallium clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Multifaceted thermodynamics of Pb-n (n=16-24) clusters: a case study</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Partial ionic bonding in homogeneous sodium clusters</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Pt-nanoparticle functionalized carbon nano-onions for ultra-high energy supercapacitors and enhanced field emission behaviour</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Terahertz spectroscopy and solid-state density functional theory calculations of cyanobenzaldehyde isomers</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%">Agro-waste extracted cellulose supported silver phosphate nanostructures as a green photocatalyst for improved photodegradation of RhB dye and industrial fertilizer effluents</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Experimental and theoretical investigations of the effect of heteroatom-doped carbon microsphere supports on the stability and storage capacity of nano-Co3O4 conversion anodes for application in lithium-ion batteries</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%">Understanding the ML black box with simple descriptors to predict cluster-adsorbate interaction energy</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Copolymers of bipyridinium and metal (Zn & Ni) porphyrin derivatives; theoretical insights and electrochemical activity towards CO2</style>Drupal-Biblio17<style face="normal" font="default" size="100%">DART: deep learning enabled topological interaction model for energy prediction of metal clusters and its application in identifying unique low energy isomers</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Disordered but efficient: understanding the role of structure and composition of the Co-Pt alloy on the electrocatalytic methanol oxidation reaction</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Lowering the C-H bond activation barrier of methane by means of SAC@Cu(111): periodic DFT investigations</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%">Predicting the redox potentials of phenazine derivatives using DFT-assisted machine learning</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Pseudo-boehmite AlOOH supported NGr composite-based air electrode for mechanically rechargeable Zn-air battery applications</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%">Baby step in assembling and integrating the components of an artificial photosynthesis device with forced heterojunctions towards improved efficiency</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%">Hydrogen from catalytic non-thermal plasma-assisted steam methane reforming reaction</style>Drupal-Biblio17<style face="normal" font="default" size="100%">MeGen-generation of gallium metal clusters using reinforcement learning</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Photoinduced CO2 and N2 reductions on plasmonically enabled gallium oxide</style>Drupal-Biblio17<style face="normal" font="default" size="100%">Aluminium, nitrogen-dual-doped reduced graphene oxide Co-existing with cobalt-encapsulated graphitic carbon nanotube as an activity modulated electrocatalyst for oxygen electrocatalyst for oxygen electrochemistry applications</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%">HyStor: an experimental database of hydrogen storage properties for various metal alloy classes</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%">Remarkable SO2 and H2S resistant ability on CO oxidation by unique Pd/WO3 3D 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