| 1 |
Pristine and Ti- or Al-doped B3CN4 nanosheets as efficient anodes for Mg-ion batteries: A DFT study
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Journal of Energy Storage
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| 2 |
Li, Na and K Storage Capacity of a Novel 2D Graphitic Carbon-Nitride Membrane, C9N4:A Computational Approach
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Chemical Physics Letters
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| 3 |
Outstanding performance of transition-metal decorated BC3 nanotubes for high capacity CH4 storage
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APPLIED SURFACE SCIENCE
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| 4 |
Oxidation of methane and ethylene over Al incorporated N-doped graphene: A comparative mechanistic DFT study
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 5 |
A computational study of CH4 storage on Sc functionalized C48B12 heterofullerene
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Chemical Physics Letters
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| 6 |
Electrochemical reduction of NO catalyzed by boron-doped C60 fullerene: a first-principles study
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RSC Advances
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| 7 |
Defect stabilized Fe atom on porous BN sheet as a potential electrocatalyst for oxygen reduction reaction: A first-principles investigation
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APPLIED SURFACE SCIENCE
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| 8 |
Activation of the methane C-H bond by Al- and Ga-doped graphenes: A DFT investigation
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New Journal of Chemistry
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| 9 |
Exploring the structural and transport properties of glyceline DES-Based boron nitride nanotube Nanofluid: The effects of nanotube diameter
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JOURNAL OF MOLECULAR LIQUIDS
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| 10 |
Are choline chloride-based deep eutectic solvents better than methyl diethanolamine solvents for natural gas Sweetening? theoretical insights from molecular dynamics simulations
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JOURNAL OF MOLECULAR LIQUIDS
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| 11 |
Molecular dynamics simulations of choline chloride and phenyl propionic acid deep eutectic solvents: Investigation of structural and dynamics properties
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 12 |
A mechanistic first-principles study on N2 reduction reaction catalyzed by Ni4 supported defective graphene
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 13 |
NO Electrochemical Reduction over Si-N4 Embedded Graphene: A DFT Investigation
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APPLIED SURFACE SCIENCE
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| 14 |
Theoretical insights into oxygen reduction reaction catalyzed by phosphorus-doped divacancy C3N nanosheet
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 15 |
CuN3 doped graphene as an active electrocatalyst for oxygen reduction reaction in fuel cells: A DFT study
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JOURNAL OF MOLECULAR GRAPHICS & MODELLING
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| 16 |
Electrochemical Reduction of N2 to NH3 Using a Co Atom Stabilized on Defective N-doped Graphene: A Computational Study
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CHEMISTRYSELECT
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