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RESEARCH PAPER · Inorganic Chemistry · 2021

Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage Materials

Muhammad Ramzan Saeed Ashraf Janjua

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Theoretical Framework for Encapsulation of Inorganic B12N12 Nanoclusters with Alkaline Earth Metals for Efficient Hydrogen Adsorption: A Step Forward toward Hydrogen Storage MaterialsOriginalQuantum chemical design of near‐infrared sensitive fused ring electron acceptors containing selenophene as π‐bridge for high‐performance organic solar cells79Theoretical Investigation of Jack-in-the-Box Electro-Optical Compounds: In-Silico Design of Mixed-Argon Benzonitriles Towards the Template of Clusters1Small Amount Makes a Big Difference: Critical ( n – 1)d Valence Orbitals of Heavy Alkaline Earth Metals inside Cage Clusters6High-Throughput Designing and Investigation of D–A−π–A-Type Donor Materials for Potential Application in Greenhouse-Integrated Solar Cells47Prediction and Understanding: Quantum Chemical Framework of Transition Metals Enclosed in a B12N12 Inorganic Nanocluster for Adsorption and Removal of DDT from the Environment67Deciphering the role of invited guest bridges in non-fullerene acceptor materials for high performance organic solar cells74Quantum Chemical Design of D–π–A‐Type Donor Materials for Highly Efficient, Photostable, and Vacuum‐Processed Organic Solar Cells72Quantum Chemical Approach of Donor−π–Acceptor Based Arylborane–Arylamine Macrocycles with Outstanding Photovoltaic Properties Toward High-Performance Organic Solar Cells117Computational engineering to enhance the photovoltaic by end‐capped and bridging core alterations: Empowering the future with solar energy through synergistic effect in D‐A materials16Exploring the effect of end-capped modifications of carbazole-based fullerene-free acceptor molecules for high-performance indoor organic solar cell applications65Insights into end‐capped modifications effect on the photovoltaic and optoelectronic properties of S‐shaped fullerene‐free acceptor molecules: A density functional theory computational study for organic solar cells64Hydrogen storage on superalkali NLi4 decorated β12-borophene: A first principles insights41Accelerating the discovery of high-performance donor/acceptor pairs in photovoltaic materials via machine learning and density functional theory23Revealing the new structure of B8N8 nanocage and comparison of hydrogen storage capacity5All-small-molecule organic solar cells with high fill factor and enhanced open-circuit voltage with 18.25 % PCE: Physical insights from quantum chemical calculations78Theoretical investigation of functionalized fullerene nano carrier drug delivery of fluoxetine11Physicochemical insights and in silico designing of new fullerene-free acceptor molecules for highly efficient and stable organic solar cells2Physicochemical insights into the rational designing of new acceptor molecules by donor bridge modifications for efficient solar cells: In silico chemistry2High capacity reversible hydrogen storage in Si substituted and Li decorated C 20 fullerene: Acumen from density functional theory simulations17Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT89Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction69Chromate ions chemisorption over the exterior surface of pristine boron nitride (B12N12) nanocage: A computational study10Advanced nanomaterials for hydrogen storage1Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT18Theoretical studies with B12N12 as a toxic gas sensor: a review36Theoretical study on the adsorption of sulforaphane on B 12 N 12 -related nanocages based on density functional theory11Tailoring the solar cell efficiency of Y-series based non-fullerene acceptors through end cap modification12Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications17Reactivity of 2,2‐disubstituted quinazolinone towards electrophilic substitution: First in silico design to verify experimental evidence of quinazolinone‐based new organic compounds1Fe and Au-codoping of molybdenum carbide (MoC) nanosheet for hydrogen adsorption5Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug25Highly symmetrical B12@Mg20C12 with icosahedral B12 motif: A potential hydrogen storage medium2In Silico modeling and exploration of new acceptor molecules with enhanced power conversion efficiency for high-performance organic solar cell applications8Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application10Anthracene-bridged sensitizers for environmentally compatible dye-sensitized solar cells: In silico modelling and prediction6Doping superalkalis on chlorine substituted coronene: Interactive design computation of new NLO materials for optoelectronics13A first-principal study of pure and encapsulation boron nitride cluster with alkaline metals as the metformin drug carrier15Impact of symmetry breaking on the performance of non-fullerene acceptors (NFAs) for photo and thermally stable organic solar cells (OSCs): A DFT-based interrogation and investigation36The electronic properties, stability and catalytic activity of metallofullerene (M@C60) for robust hydrogen evolution reaction: DFT insights50Predicting benzodithiophene based donor materials with enhanced 19.09% PCE, open-circuit voltage and optoelectronic attributes for solar cell applications: Photochemical insights from DFT60Effect of the homonuclear bonds in the lithium retention by 0D boron nitride structures7Progress and Advances in Porous Silica‐based Scaffolds for Enhanced Solid‐state Hydrogen Storage: A Systematic Literature Review27A DFT investigation of Osmium decorated single walled carbon nanotubes for hydrogen storage19Effect of the phenyl group on the non-linear optical (NLO) and aggregation induced emission (AIE) properties of ferrocene conjugated linear D–π–A/D–π–A–π–A chromophores8Optimizing 2-furylated imidazole π-bridges for NIR lipid droplet imaging17Theoretical study on photophysical properties of double helicenes entwined with two perylene diimides0Nonlinear optical properties of azo sulfonamide derivatives45A Highly Stable Microporous Calcium-Based MOF for C2H2/CO2 Separation with Low Regenerative Energy21Cycloaddition reaction of methylidyne radical with dipyrromethanol: quantum chemical insights into the formation of di(pyridin-2-yl)methanol3Chalcone derivatives with strong nonlinear optical activity31Styrene monomer as potential material for design of new optoelectronic and nonlinear optical polymers: density functional theory study6Quantum Computational and Spectroscopic Investigation of 3-aminosalicylic Acid2Complexation between inorganic-fullerene B 12 N 12 nanocage cluster and Schiff’s bases of trans -2-hexenal with cytosine and L-leucine4First-principles investigation of Irida-graphene decorated with alkali metal for reversible hydrogen storage21Phenyl-urea chromophores: DFT insights into nonlinear optical enhancement7DFT insights into the nonlinear optical properties of azulene-stilbene dyads for photonics and optoelectronics4Solvation modeling and optical properties of CdSO4-Doped L-Valine crystals2Solid-state hydrogen storage materials79Theoretical Study on Second-Order Nonlinear Optical Responses of Pyrazine-carbazole Derivatives in Gas, Solution, and Crystal States7A path to the formation of superacids HPtnF5n+1(n=1–3) and their ability to form supersalts by using the ab initio technique0Tuning optical and electronic properties of indanthrene derivatives with electron-withdrawing groups (–Cl, –NO2 and –C≡N) for enhanced organic solar cell performance: a DFT approach15A comparative DFT evaluation of the photocatalytic activity and NLO properties of monolayer two-dimensional M 3 X 4 (M = C, Si, Ge; X = N, P, As) quantum dots0Enhancing hydrogen storage efficiency: The impact of magnesium and calcium decoration on Si4B32 heteroborospherene via DFT analysis3Encapsulation of inert gas on Sc-decorated Si12C12 heterofullerene for reversible hydrogen storage: A first-principles investigation7Probing azobenzene-like boron nitride triazoles for their photoswitching attributes through long range push–pull effects: a DFT study0Early Detection of Lung Cancer with Pd-doped GaAs Nanocluster: A DFT Study9A novel Zn-MOF for efficient adsorption and separation of C2H2/CO2 and selective sensing of Fe3+ ions of two doped MOFs with Eu3+ and Tb3+6Synthesis of Vanillin derivative Schiff's bases from threonine, and valine: Structural study and multiscale computational modeling3Geodesic truncated dodecahedral La12B60: Electronic structure and hydrogen storage properties1Theoretical investigation of H2 adsorption on B12N12 nanocages decorated with Y, Zr, and Nb: stability, electronic properties and dynamic behavior7Probing the electro-catalytic activity of first row late transition metals doped carbon nitride nano sheet (C3N2) for hydrogen evolution reaction; a DFT approach1Metal-free quasi-molecular hydrogen adsorption on DNA nucleobases: a first-principles investigation0Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites0Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites0Tuning Nonlinear Optical and Photovoltaic Properties of Amino-Acid-based ABX₃ Perovskites0Yttrium-Modified B 12 N 12 Nanocages for High-Performance H 2 Sensing: Insights from DFT Calculations on Sensitivity, Selectivity, and Recovery6Computational Study of Pristine, Al‐ and P‐Doped B 12 N 12 Nanocages for BrCN Adsorption and Detection under Electrostatic Fields Using Density Functional Theory, Time‐Dependent‐Density Functional Theory, and Reduced Density Gradient1Unveiling the mechanistic insights of molecular interactions of biorelevant drug with C24 and B12N12 nanocages0Sc-Induced Modulation of Structural Distortion, Chemical Stability Trade-Off, and Nonlinear Optical Response in X12Y12 (X = B, Al, C, Si, Ge, Li, Zn, Cd, Pb, Sb, Bi, Cu; Y = N, P, O, F, Cl) Nanocages: a DFT Perspective0Hydrogen activation and adsorption mechanisms on Cr-modified B12N12 nanocages: A combined DFT, molecular dynamics and CI-NEB study0Tuning nonlinear optical and photovoltaic properties of amino-acid-based ABX3 perovskites0

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  21. Electrocatalytic activity of metal encapsulated, doped, and engineered fullerene-based nanostructured materials towards hydrogen evolution reaction

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