| 1 |
High performance of a vacancy-defected B3C2N3 nanosheets for lithium storage in Li-ion batteries: A first-principles study
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Materials Science in Semiconductor Processing
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| 2 |
Electronic transport and photoelectric properties of WTe2‑MoTe2 heterostructure transistor
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optical and quantum electronics
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| 3 |
High capacity CO₂ capture by α-BeH₂ nanosheet through charge modulation: A first-principles study
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Materials Science in Semiconductor Processing
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| 4 |
DFT study of the adsorption properties and sensitivity of a B2N monolayer toward harmful gases
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Scientific Reports
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| 5 |
B3C2N3 monolayer as a potential biosensor for the sensitive and selective detection of liver cancer biomarkers: A DFT study
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Materials Science in Semiconductor Processing
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| 6 |
Exploring the adsorption behavior of Ocontaining VOCs in human breath on a B2N monolayer using DFT simulations
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Physical Chemistry Chemical Physics
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| 7 |
Adsorption capability and sensitivity of a pentagonal BCP nanosheet toward S‑containing pollutant gases: a DFT outlook
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Journal of nanoparticle research
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| 8 |
Title Cited by Year Adsorption of arsenite (As3+) ions pollution by synthesized BC2N graphene-like nanosheets: DFT investigation
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Materials Science in Semiconductor Processing
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| 9 |
Increasing the cell voltage of a magnesium ion battery with B24O24 anode through encapsulating halides: a DFT study
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Molecular Physics
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| 10 |
A novel pentagonal BCN monolayer for sensing and drug delivery of nitrosourea and hydroxyurea anticancer drugs: A DFT outlook
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Materials Science in Semiconductor Processing
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| 11 |
A study combining DFT and molecular dynamics simulations into the performance of B6N6 nanosheets for CO2 capture and separatio
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Applied Physics A
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| 12 |
Covalent triazine-based monolayer with dual application in sensing and delivery of mercaptopurine anticancer drug: a periodic DFT study
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Molecular Physics
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| 13 |
H i g h l y e f f i c i e n t H2S capture using pentagonal B2C monolayer: A periodic DFT study
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International Journal of Quantum Chemistry
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| 14 |
Sensing response of pentagonal B2C nanosheet towards VOCs: A study combining DFT and molecular dynamics simulations
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Chemical Physics
|
| 15 |
In silico study of B3O3 nanosheet as a disposable platform for sensing and delivery of carmustine anticancer drug
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Journal of Drug Delivery Science and Technology
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| 16 |
A periodic DFT study on superior adsorption of an azo dye over B3O3 monolayer
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Colloid & Nanoscience Journal
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| 17 |
پHigh sensitivity of 2D covalent triazine framework for recognition of NO, NO2, and HO2 radicals: A periodic DFT study
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Chemical Physics Letters
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| 18 |
Two-dimensional covalent triazine frameworks as a superior nanocarrier for drug delivery of thioguanine anti-cancer drugs: A periodic DFT study
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NEW JOURNAL OF CHEMISTRY
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| 19 |
Empowering hydrogen storage performance of B4C3 monolayer through decoration with lithium: A DFT study
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SURFACES AND INTERFACES
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| 20 |
Potential application of XC3 (X = B, N) nanosheets in drug delivery of hydroxyurea anticancer drug: a comparative DFT study
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MOLECULAR PHYSICS
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| 21 |
B3O3 monolayer with dual application in sensing of COVID-19 biomarkers and drug delivery for treatment purposes: A periodic DFT study
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Journal of Molecular Liquids
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| 22 |
First‑principles studies on two‑dimensional B3O3 adsorbent as a potential drug delivery platform for TEPA anticancer drug
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Journal of Molecular Modeling
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| 23 |
B3O3 monolayer: an emerging 2D material for CO2 capture
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NEW JOURNAL OF CHEMISTRY
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| 24 |
Sensing ability of 2D Al2C monolayer toward toxic pnictogen hydrides: A first-principles perspective
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Sensors and Actuators A: Physical
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| 25 |
Gas-sensing performance of BC3 nanotubes for detecting poisonous cyanogen gas: a periodic DFT approach
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NEW JOURNAL OF CHEMISTRY
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| 26 |
High-Performance Hydrogen Storage Properties of Li-Decorated B2N2 Nanosheets: A Periodic Density Functional Theory Study
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Energy and Fuels
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| 27 |
High-Performance Hydrogen Storage Properties of Li-Decorated 2 B2N2 Nanosheets: A Periodic Density Functional Theory Study
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Energy and Fuels
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| 28 |
Periodic DFT insights into hydrogen storage of a B4CN3 nanosheet
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NEW JOURNAL OF CHEMISTRY
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| 29 |
Pristine B3CN4 monolayer for hydrogen storage: A first-principles approach
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Physics Letters A
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| 30 |
Hydrogen storage on pristine and Li-decorated BC6N monolayer from first-principles insights
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MOLECULAR PHYSICS
|
| 31 |
Li-decorated Al2C monolayer as a potential template for hydrogen storage: A first-principles perspective
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International Journal of Quantum Chemistry
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| 32 |
First-principles survey on the pristine BC2N monolayer as a promising vehicle for delivery of β-lapachone anticancer drug
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Journal of Molecular Liquids
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| 33 |
Toxic volatile organic compounds sensing by Al2C monolayer: A first-principles outlook
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Journal of Hazardous Materials
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| 34 |
Ab initio calculations and molecular dynamics simulation of H2 adsorption on CN3Be3+ cluster
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Structural Chemistry
|
| 35 |
Toxic volatile organic compounds sensing by Al2C monolayer: A first-principles outlook
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Journal of Hazardous Materials
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| 36 |
First-principles study of superior hydrogen storage performance of Li-decorated Be2N6 monolayer
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International Journal of Hydrogen Energy
|
| 37 |
BC3 graphene-like monolayer as a drug delivery system for nitrosourea anticancer drug: A first-principles perception
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Applied Surface Science
|
| 38 |
The potential application of borazine (B3N3)-doped nanographene decorated with halides as anode materials for Li-ion batteries: a first-principles study
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Journal of Molecular Modeling
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| 39 |
BC3 graphene-like monolayer as a drug delivery system for nitrosourea anticancer drug: A first-principles perception
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Applied Surface Science
|
| 40 |
Hydrogen abstraction of methanimine by X12N12 (X = B, Al) nanoclusters: a DFT study
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Structural Chemistry
|
| 41 |
Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study
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Structural Chemistry
|
| 42 |
Hydrogen abstraction of methanimine by X12N12 (X = B, Al) nanoclusters: a DFT study
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Structural Chemistry
|
| 43 |
Hydrazine trapping ability of Si12C12 fullerene-like nanoclusters: a DFT study
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Structural Chemistry
|
| 44 |
Electronic properties of B12N12 fullerene–like nanoclusters functionalized with Schiff bases: a DFT study
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Structural Chemistry
|
| 45 |
Can bowl-like B30 nanostructure sense toxic cyanogen gas in air?: a theoretical study
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MOLECULAR PHYSICS
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| 46 |
Adsorption of rare gases on the C20 nanocage: A theoretical investigation
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Materials Research Express
|
| 47 |
A computational study for the B30 bowl-like nanostructure as a possible candidate for drug delivery system for amantadine
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Computational and Theoretical Chemistry
|