Khurshid Ayub

Latest

• DFT study on the nature of interaction of ionic liquids with self-assembled belt[14]pyridine
• Finely tuned energy gaps in host-guest complexes: Insights from belt[14]pyridine and fullerene-based nano-Saturn systems
• Proton permeation and selective separation of hydrogen isotopes through fullerene nanocages (X<inf>12</inf>Y<inf>12</inf>): A DFT insights
• Unparalleled single-atom catalytic efficiency of TM@Al12P12 (TM = Fe, Co, Ni, Cu) nanoclusters toward oxygen evolution reaction (OER)
• Understanding the stabilities and non-linear optical response of transition metal endo-doped B<inf>12</inf>N<inf>12</inf> and B<inf>12</inf>P<inf>12</inf> nanocages; a density functional theory investigation
• Comparative analysis of interaction of ionic liquids with porous and non-porous electrode materials
• Probing the catalytic activity of first-row transition metal doped C<inf>20</inf> fullerene as remarkable HER electrocatalysts: A DFT study
• Enhanced nonlinear optical response of alkalides based on stacked Janus all-cis-1,2,3,4,5,6-hexafluorocyclohexane
• Role of Delocalization, Asymmetric Distribution of π-Electrons and Elongated Conjugation System for Enhancement of NLO Response of Open Form of Spiropyran-Based Thermochromes
• Giant NLO response and deep ultraviolet transparency of dual (alkali/alkaline earth) metals doped C<inf>6</inf>O<inf>6</inf>Li<inf>6</inf> electrides
• A three orders of magnitude increase in nonlinear optical response by external electric field on Cryptand[2.2.2] (C222) based alkaline earthides
• Chiral Recognition of Amino Acids Using CC2 Porous Organic Cages
• Nonlinear Optical Properties and Phototunable Absorption of a Substituted Dihydroazulene-Vinylheptafulvene Pair of Photochromes
• Rational Design, Stabilities and Nonlinear Optical Properties of Non-Conventional Transition Metalides; New Entry into Nonlinear Optical Materials
• Transition Metal Sensing with Nitrogenated Holey Graphene: A First-Principles Investigation
• Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts
• Transition Metal-Doped C<inf>20</inf> Fullerene-Based Single-Atom Catalysts with High Catalytic Activity for Hydrogen Dissociation Reaction
• Decorating Mg<inf>12</inf>O<inf>12</inf> Nanocage with Late First-Row Transition Metals To Act as Single-Atom Catalysts for the Hydrogen Evolution Reaction
• Efficient Detection of Nerve Agents through Carbon Nitride Quantum Dots: A DFT Approach
• Metallofullerenes as Robust Single-Atom Catalysts for Adsorption and Dissociation of Hydrogen Molecules: A Density Functional Study
• Remarkable Single Atom Catalyst of Transition Metal (Fe, Co &amp; Ni) Doped on C<inf>2</inf>N Surface for Hydrogen Dissociation Reaction
• Covalent Organic Framework (C<inf>6</inf>N<inf>6</inf>) as a Drug Delivery Platform for Fluorouracil to Treat Cancerous Cells: A DFT Study
• Phototunable Absorption and Nonlinear Optical Properties of Thermally Stable Dihydroazulene-Vinylheptafulvene Photochrome Pair