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Dissociative mechanism from NH3 and CH4 on Ni-doped graphene: Tuning electronic and optical properties
Applied Surface Science,
2025
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P6C5 monolayer as promising anode for high-performance sodium-ion batteries: Insights from DFT and AIMD study
Journal of Power Sources,
2024
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Strain Driven Electrical Bandgap Tuning of Atomically Thin WSe2
Advanced Electronic Materials,
2024
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P6C5 monolayer as promising anode for high-performance sodium-ion batteries: Insights from DFT and AIMD study
Journal of Power Sources,
2024
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Photochromic Carbon Nanomaterials: An Emerging Class of Light‐Driven Hybrid Functional Materials
Advanced Materials,
2024
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Strain Driven Electrical Bandgap Tuning of Atomically Thin WSe2
Advanced Electronic Materials,
2024
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Dirac magnons in honeycomb nanostructures
Physical Review B,
2023
DOI:10.1103/PhysRevB.107.104418
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Graphene based chemiresistor sensors for the detection of toxic air pollutants: A theoretical overview
Journal of the Indian Chemical Society,
2023
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One-Dimensional Moiré Physics and Chemistry in Heterostrained Bilayer Graphene
The Journal of Physical Chemistry Letters,
2023
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Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe–N–C Materials
Journal of the American Chemical Society,
2022
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Properties and Functionalization of Graphene - A Computational Chemistry Approach
Theoretical and Computational Chemistry,
2022
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Understanding the Dispersion Diagrams of Two-Dimensional Supercells
2022 Microwave Mediterranean Symposium (MMS),
2022
DOI:10.1109/MMS55062.2022.9825507
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Multilevel Computational Studies Reveal the Importance of Axial Ligand for Oxygen Reduction Reaction on Fe–N–C Materials
Journal of the American Chemical Society,
2022
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Study of structural and electronic properties of graphene and some graphene derivatives based on orthorhombic unit cell by density functional theory
Vietnam Journal of Science and Technology,
2022
DOI:10.15625/2525-2518/16542
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Properties and Functionalization of Graphene - A Computational Chemistry Approach
Theoretical and Computational Chemistry,
2022
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First-Principles Density Functional Theory Study on Graphene and Borophene Nanopores for Individual Identification of DNA Nucleotides
ACS Applied Nano Materials,
2021
DOI:10.1021/acsanm.1c03015
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First-Principles Density Functional Theory Study on Graphene and Borophene Nanopores for Individual Identification of DNA Nucleotides
ACS Applied Nano Materials,
2021
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Carbon Nanotubes and Graphene Powder Based Multifunctional Pressure, Displacement and Gradient of Temperature Sensors
Semiconductors,
2020
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Carbon nanotubes, orange dye, and graphene powder based multifunctional temperature, pressure, and displacement sensors
Journal of Materials Science: Materials in Electronics,
2020
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Lattice deformation on flat-band modulation in 3D Hopf-linked carbon allotrope: Hopfene
Applied Physics Letters,
2019
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Carbon Nanotubes and Graphene Powder based Multifunctional Pressure, Displacement and Gradient of Temperature Sensors
Semiconductors,
2019
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Lattice deformation on flat-band modulation in 3D Hopf-linked carbon allotrope: Hopfene
Applied Physics Letters,
2019
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Improvement of accuracy in the wave-function-matching method for transport calculations
Physical Review B,
2018
DOI:10.1103/PhysRevB.97.115450
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