Articles

Title DOI Year Month type
Adsorption behavior of hydrogen sulfide in the channels of Li-ABW zeolite: A study using density functional theory 10.1016/j.jmgm.2024.108765 1403 01 Journal
First-principles calculations of the structural and optoelectronic properties of honeycomb borophene: strain and many-body effects 10.1140/epjp/s13360-024-05166-3 1403 01 Journal
Driven charge density modulation by spin density wave and their coexistence interplay in SmFeAsO: A first-principles study 10.1016/j.physb.2023.415603 1402 11 Journal
Statistical analysis of the performance of a variety of first-principles schemes for accurate prediction of binary semiconductor band gaps 10.1063/5.0138775 1402 02 Journal
Role of the band-gap parameter in the characterization of Landau levels in a gapped-phase semi-Dirac system: Monolayer phosphorene 10.1103/PhysRevB.107.125417 1401 12 Journal
Novel first-principles insights into graphene fluorination 10.1063/5.0091279 1401 05 Journal
Prediction of novel two-dimensional Dirac nodal line semimetals in Al<sub>2</sub>B<sub>2</sub> and AlB<sub>4</sub> monolayers 10.1039/D2NR00888B 1401 03 Journal
Decrypting the photocatalytic bacterial inactivation of hierarchical flower-like Bi2WO6 microspheres induced by surface properties: Experimental studies and ab initio calculations 10.1016/j.cej.2021.131768 1400 10 Journal
First-Principles Investigation of CH4 Adsorption on a Singly and Doubly Decorated (8,0) Single Wall Carbon Nanotube With Palladium/Oxygen Species 10.1109/ACCESS.2021.3107844 1400 05 Journal
Ab initio calculation of structural, electronic, and optical properties of TlxGa1-xAs ternary alloys 10.1016/j.cocom.2020.e00505 1399 09 Journal
Linear and nonlinear optical properties of RbTiOPO4-KTiOPO4 alloys studied from first principles 10.1063/5.0022362 1399 06 Journal
A combined experimental and theoretical optimization of the refractive index of NixMg1-xO solid solution for transparent nanocomposite applications 10.1016/j.ceramint.2020.05.080 1399 05 Journal
Ab initio analysis of structural and electronic properties and excitonic optical responses of eight Ge-based 2D materials 10.1063/5.0008824 1399 03 Journal
محاسبة خواص ساختاري و الكتروني تركيبات نيم رساناي III- V با استفاده از تابعي هاي پيشرفته نظرية تابعي چگالي NULL 1399 01 Journal
Effects of strain on electronic and magnetic properties of Co/WS2 nanolayer: A density functional and Monte Carlo study 10.1103/PhysRevB.100.085423 1398 05 Journal
Ab initio investigation of magnetic ordering in the double perovskite Sr2NiWO6 10.1103/PhysRevB.99.104411 1397 12 Journal
Ab initio simulation of the structure and transport properties of zirconium and ferromagnetic cobalt contacts on the two-dimensional semiconductor WS2 10.1103/PhysRevB.99.035418 1397 10 Journal
ساخت و بهينه سازي قرص هاي كامپوزيتي نانوفسفر استرانسيوم سولفيد آلاييده با سريم و ساماريوم (SrS-Ce, Sm)، به عنوان آشكارساز تشعشع فضايي NULL 1397 10 Journal
First-principles insights into ultrashort laser spectroscopy of molecular nitrogen 10.1016/j.elspec.2018.03.005 1397 02 Journal
First-principles study of MoS2 and MoSe2 nanoclusters in the framework of evolutionary algorithm and density functional theory 10.1016/j.cplett.2018.03.008 1397 01 Journal