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جستجو و بررسي محاسباتي فازهاي ساختاري آلياژ آلومينيوم - كربن
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Iranian Journal of Physics Research
پژوهش فيزيك ايران |
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Influence of Bi doping on electronic structure and optical behavior of congruent LiNbO3: Insights from density functional theory
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10.1016/j.commatsci.2025.114224 |
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COMPUTATIONAL MATERIALS SCIENCE
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Computational discovery of 2D aluminium and gallium sulfides
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10.1103/dh46-vg51 |
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PHYSICAL REVIEW MATERIALS
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Prediction of novel gallium-sulfur compositions under pressure
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10.1039/d5cp02162f |
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PHYSICAL CHEMISTRY CHEMICAL PHYSICS
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Investigating the influence of vacancy and rhodium doping on nickel-based single-atom catalysts for methane dehydrogenation: A Br?nsted-Evans-Polanyi analysis via density functional theory
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10.1016/j.comptc.2025.115385 |
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Computational and Theoretical Chemistry
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Effects of scandium doping on the oxygen diffusion barrier in monoclinic ZrO2 solid electrolyte: A density functional theory approach
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10.1016/j.commatsci.2025.113993 |
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COMPUTATIONAL MATERIALS SCIENCE
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DFT study of (6,0) boron nitride nanotube as a drug delivery system for 5-fluorouracil and hydroxyurea
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10.1140/epjp/s13360-025-06296-y |
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European Physical Journal Plus
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First-principles insights into tegafur to 5-FU conversion driven by H+ ion in the presence of Na+, K+ ions, and water molecule
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10.1016/j.molliq.2025.127667 |
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JOURNAL OF MOLECULAR LIQUIDS
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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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European Physical Journal Plus
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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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JOURNAL OF MOLECULAR GRAPHICS and MODELLING
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بررسي اثر آلايش ايتريوم بر نفوذ يون اكسيژن در زيركونيا با استفاده از روش DFTدر بهبود طراحي الكتروليت هاي SOFC
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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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سنتز نانوذرات محلول جامد NixMg1-xO به روش سل ژل خود-احتراقي و سنجش ويژگي هاي ساختاري و نوري آن
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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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