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RESEARCH PAPER · Journal of Cluster Science · 2022

Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage Materials

Muhammad Yasir Mehboob, Riaz Hussain, Faiza Younas, Saba Jamil, Malik Muhammad Asif Iqbal, Khurshid Ayub, Nargis Sultana, Muhammad Ramzan Saeed Ashraf Janjua

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Computation Assisted Design and Prediction of Alkali-Metal-Centered B12N12 Nanoclusters for Efficient H2 Adsorption: New Hydrogen Storage MaterialsOriginalTheoretical designing of selenium heterocyclic non-fullerene acceptors with enhanced power conversion efficiency for organic solar cells: a DFT/TD-DFT-based prediction and understanding3Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications15Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT89Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT18Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications17Reversible hydrogen storage on multiple Ti-doped B12C6N6 nanocage24Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug25Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts20Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application10First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics1Endohedral doping of Ca12O12-X (X = Zn, Cd, and Hg) as hydrogen storage materials12Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage9The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study7Design of novel molecular switches using the C20 & C40 nanobud7Insight into the adsorption properties of CO2 and H2 gas on the B12Y12 (YN, P, As, Sb) nanocages from host-guest interaction perspective13Adsorption of gases on B 12 N 12 and Al 12 N 12 nanocages29Progress in the application of first principles to hydrogen storage materials82Investigating the adsorption potential and sensitivity of pristine along with carbon, boron, and nitrogen substituted hetero-nanocages towards azacitidine drug21Enhanced hydrogen storage of alkaline earth metal-decorated Bn (n = 3–14) nanoclusters: a DFT study6A DFT study on the potential application of metal-encapsulated B12N12 nanocage for efficient removal of gemifloxacin in aqueous medium36DFT Analysis of Dynamic, Charge, and TD-DFT Properties of Doped, Encapsulated, and Decorated First-Row Transition Metals on B12N12 Nanocage: Part 212A Highly Stable Microporous Calcium-Based MOF for C2H2/CO2 Separation with Low Regenerative Energy21rt Synthesis of 3-methyl-N-((4′-(3-methylbenzamido)-[1,1′-biphenyl]-4-yl)carbamothioyl)benzamide, X-ray structural analysis, DFT-guided investigation, Hirshfeld analysis and docking to jack bean urease4Morphological, sterical, and localized thermodynamics in the adsorption of CO2 by activated biocarbon from the white rot fungi Trametes gibbosa11Quantum chemical insights into the adsorption performance of pristine and M-encapsulated (M = Li, Na, K) B12N12 nanocages toward ciprofloxacin, levofloxacin, moxifloxacin, delafloxacin and ofloxacin antibiotics23Synthesis, mechanistic insights, and anticancer evaluation of novel 2-aroylbenzo[b]thiophen-3-ols: A DFT and Hirshfeld surface analysis0Adsorption of sulfur mustard on the transition metals (TM = Ti2+, Cr2+, Fe2+, Co2+, Ni2+, Cu2+, Zn2+) porphyrins induced in carbon nanocone (TM-PCNC): Insight from DFT calculation12A path to the formation of superacids HPtnF5n+1(n=1–3) and their ability to form supersalts by using the ab initio technique0Challenges of Hydrogen-Fueled Internal Combustion Engines: Production, Storage, and Application0Smart design of phenanthrene-based organic photovoltaics using machine learning6Enhanced hydrogen storage in Ca-doped aluminum phosphide nanocages: A DFT study on alkali and alkaline earth metal dopants9Enhancing hydrogen storage efficiency: The impact of magnesium and calcium decoration on Si4B32 heteroborospherene via DFT analysis3Adsorption and gas sensing performances of pristine and Ni-decorated fullerene/inorganic fullerene-like nanocages X12Y12 (X = Al, B and Y = N, P) nanocages toward CO and NO gases: DFT investigations8Metal-cluster (Be, Sc, Ti) decorated C24 nanocages and their hydrogen storage performance6Computational investigation of Sb-doping of CsSnI 3 : Insights into structural, electronic, optical, and photovoltaic performance analysis6High-Throughput Molecular Design of Donors and Non-Fullerene Acceptors for Organic Solar Cells Based on Convolutional Neural Networks12Theoretical design of PQDM-related molecules for singlet fission and organic optoelectronic devices2Theoretical investigation of H2 adsorption on B12N12 nanocages decorated with Y, Zr, and Nb: stability, electronic properties and dynamic behavior7Insights from DFT calculations for Zn54O54 nano-flake as removing of pesticides and drug delivery vehicle. In silico investigation1Exploring the interaction of pristine and hybrid nanocages with 5-fluorouracil0First-principles study of hydrogen adsorption energy and preferred storage site in Mg Ni alloys1Chlorin-based chlorophyll c derivatives as bioinspired donor and sensitizer materials for organic and dye-sensitized solar cells1Rational molecular design of star-shaped small molecule donors based on BODIPY for high-performance organic solar cells applications0Investigation of the temperature effect on the lithium-based energy storage system {LiBF₄ + γ-butyrolactone} using the molecular dynamics approach and the DFT method0Theoretical study of the application of Cu-modified B12N12 nanocages for 5-fluorouracil delivery in cancer treatment3Investigation on the regulation mechanism of an MDEA/NHD/HCl ternary phase change absorption system: molecular dynamics and density functional theory0Exploring the electronic structure and binding affinity of 3-(4-fluorophenyl)-3,4-dihydro-2H-naphtho[2,3-e][1,3]oxazine-5,10-dione through DFT and molecular docking3Achieving 9.7 wt% hydrogen mass fraction with enhanced adsorption in wavy alternating magnesium/chromium–titanium alloy monolayers1Phytochemical profiling of Vitex negundo seeds via UHPLC-QTOF-MS/MS analyses with antimicrobial evaluation and in silico targeting of DNA Gyrase B and Secreted Aspartic Proteinase 2 (SAP2)1Structure–Property Relationships in Boron–Carbon–Nitride Nanocages: Heteroatom Patterning and Symmetry Effects on Nonlinear Optical Response and Hydrogen Adsorption0Irradiation-enhanced hydrogen storage in vacancy-engineered carbon and boron nitride nanocones: A coupled DFT and PHITS analysis0Hydrogen activation and adsorption mechanisms on Cr-modified B12N12 nanocages: A combined DFT, molecular dynamics and CI-NEB study0

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  2. Designing efficient A-D-A1-D-A type fullerene free acceptor molecules with enhanced power conversion efficiency for solar cell applications

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  3. Photovoltaic properties and enhancement in near-infrared light absorption capabilities of acceptor materials for organic solar cell applications: A quantum chemical perspective via DFT

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  4. Investigating the drug carrying ability of Al and Ga doped B12N12 nanocages for 5-fluorouracil based on DFT

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  5. Toward Site-Specific Interactions of nH2 (n = 1–4) with Ga12As12 Nanostructured for Hydrogen Storage Applications

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  6. Reversible hydrogen storage on multiple Ti-doped B12C6N6 nanocage

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  7. Transition Metal-Decorated Mg12O12 Nanoclusters as Biosensors and Efficient Drug Carriers for the Metformin Anticancer Drug

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  8. Hydrogen Dissociation Reaction on First-Row Transition Metal Doped Nanobelts

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  9. Molecular Modeling of Cu-, Ag-, and Au-Decorated Aluminum Nitride Nanotubes for Hydrogen Storage Application

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  10. First theoretical engineering of robust C-C single bond-based acceptor materials for efficient organic photovoltaics

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  11. Endohedral doping of Ca12O12-X (X = Zn, Cd, and Hg) as hydrogen storage materials

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  12. Sensing of H2S, NO2, SO2, and O3 through pristine and Ni-doped Zn12O12 nanocage

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  13. The adsorption of sulfur mustard chemical warfare agent on the Ga12N12 and Ca12O12 nanocages; A systematic DFT study

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  14. Design of novel molecular switches using the C20 & C40 nanobud

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  15. Insight into the adsorption properties of CO2 and H2 gas on the B12Y12 (YN, P, As, Sb) nanocages from host-guest interaction perspective

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  16. Adsorption of gases on B 12 N 12 and Al 12 N 12 nanocages

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  18. Investigating the adsorption potential and sensitivity of pristine along with carbon, boron, and nitrogen substituted hetero-nanocages towards azacitidine drug

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  19. Enhanced hydrogen storage of alkaline earth metal-decorated Bn (n = 3–14) nanoclusters: a DFT study

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  22. A Highly Stable Microporous Calcium-Based MOF for C2H2/CO2 Separation with Low Regenerative Energy

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