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First-principles calculations of the structural and optoelectronic properties of honeycomb borophene: strain and many-body effects
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10.1140/epjp/s13360-024-05166-3 |
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Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory
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10.1016/j.jmgm.2024.108765 |
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Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study
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10.1016/j.physb.2023.415603 |
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Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps
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10.1063/5.0138775 |
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Topological properties of MoP1-xNx (x = 0, 0.25, 0.5, 0.75, 1) compounds: A density functional approach
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10.1016/j.physb.2023.414695 |
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Role of the band-gap parameter in the characterization of Landau levels in a gapped-phase semi-Dirac system: Monolayer phosphorene
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10.1103/PhysRevB.107.125417 |
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Novel first-principles insights into graphene fluorination
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10.1063/5.0091279 |
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Prediction of novel two-dimensional Dirac nodal line semimetals in Al<sub>2</sub>B<sub>2</sub> and AlB<sub>4</sub> monolayers
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10.1039/D2NR00888B |
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Decrypting the photocatalytic bacterial inactivation of hierarchical flower-like Bi2WO6 microspheres induced by surface properties: Experimental studies and ab initio calculations
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10.1016/j.cej.2021.131768 |
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First-Principles Investigation of CH4 Adsorption on a Singly and Doubly Decorated (8,0) Single Wall Carbon Nanotube With Palladium/Oxygen Species
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10.1109/ACCESS.2021.3107844 |
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Ab initio calculation of structural, electronic, and optical properties of TlxGa1-xAs ternary alloys
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10.1016/j.cocom.2020.e00505 |
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Linear and nonlinear optical properties of RbTiOPO4-KTiOPO4 alloys studied from first principles
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10.1063/5.0022362 |
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A combined experimental and theoretical optimization of the refractive index of NixMg1-xO solid solution for transparent nanocomposite applications
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10.1016/j.ceramint.2020.05.080 |
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Ab initio analysis of structural and electronic properties and excitonic optical responses of eight Ge-based 2D materials
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10.1063/5.0008824 |
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Effects of strain on electronic and magnetic properties of Co/WS2 nanolayer: A density functional and Monte Carlo study
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10.1103/PhysRevB.100.085423 |
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Ab initio investigation of magnetic ordering in the double perovskite Sr2NiWO6
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10.1103/PhysRevB.99.104411 |
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Ab initio simulation of the structure and transport properties of zirconium and ferromagnetic cobalt contacts on the two-dimensional semiconductor WS2
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10.1103/PhysRevB.99.035418 |
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First-principles insights into ultrashort laser spectroscopy of molecular nitrogen
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10.1016/j.elspec.2018.03.005 |
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First-principles study of MoS2 and MoSe2 nanoclusters in the framework of evolutionary algorithm and density functional theory
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10.1016/j.cplett.2018.03.008 |
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Optical properties of body-centered tetragonal C4 Insights from many-body perturbation and time-dependent density functional theories
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10.1063/1.5001999 |
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