Novel first-principles insights into graphene fluorination von Malakoutikhah, Tahereh, Hashemifar, S. Javad, Alaei, Mojtaba

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First-principles insights into f magnetism: A case study on some magnetic pyrochlores von Deilynazar, Najmeh, Khorasani, Elham, Alaei, Mojtaba, Javad Hashemifar, S.

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Linear and nonlinear optical properties of RbTiOPO4–KTiOPO4 alloys studied from first principles von Ghoohestani, Marzieh, Hashemifar, S. Javad, Arab, Ali

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Stable isomers and electronic, vibrational, and optical properties of WS2 nano-clusters: A first-principles study von Hafizi, Roohollah, Hashemifar, S. Javad, Alaei, Mojtaba, Jangrouei, MohammadReza, Akbarzadeh, Hadi

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Ab-initio investigation of Rb substitution in KTP single crystal von Ghoohestani, Marzieh, Arab, Ali, Hashemifar, S. Javad, Sadeghi, Hossein

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Twin boundary energy and characterization of charge redistribution near the twin boundaries of cupperate superconductors von Mohammadi, Mahnaz, Khoshnevisan, Bahram, Javad Hashemifar, S.

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First-principles insights into interaction of Au with small Co clusters von Aghajani, Mahdieh, Javad Hashemifar, S., Akbarzadeh, Hadi

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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 von Horastani, Zahra Karami, Horestani, Fatemeh Karami, Hajiani, Saber Jamali, Safaiee, Rosa, Hashemifar, Seyed Javad

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Ab initio analysis of structural and electronic properties and excitonic optical responses of eight Ge-based 2D materials von Ghojavand, Ali, Hashemifar, S. Javad, Tarighi Ahmadpour, Mahdi, Shapeev, Alexander V., Alhaji, Amir, Hassanzada, Qaem

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The quasi-particle electronic structure of charged oxygen vacancies in TiO2 von Kazempour, Ali, Javad Hashemifar, S, Akbarzadeh, Hadi

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Half-metallicity at the Heusler alloy Co2Cr0.5Fe0.5Al(001) surface and its interface with GaAs(001) von Zarei, Sareh, Javad Hashemifar, S, Akbarzadeh, Hadi, Hafari, Zohre

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Density-functional study of the pure and palladium doped small copper and silver clusters von Kahnouji, Hamideh, Najafvandzadeh, Halimeh, Hashemifar, S. Javad, Alaei, Mojtaba, Akbarzadeh, Hadi

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Ab initio study of different structures of CaC: Magnetism, bonding, and lattice dynamics von Nourbakhsh, Zahra, Hashemifar, S. Javad, Akbarzadeh, Hadi

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First-principles insights into p magnetism in CaC and CaN ionic compounds von Nourbakhsh, Zahra, Hashemifar, S. Javad, Akbarzadeh, Hadi

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Prediction of novel two-dimensional Dirac nodal line semimetals in Al2B2 and AlB4 monolayers von Abedi, Saeid, Esmaeil Taghizadeh Sisakht, Hashemifar, S Javad, Nima Ghafari Cherati, Sarsari, Ismaeil Abdolhosseini, Peeters, Francois M

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Preserving the half-metallicity at the heusler alloy Co2MnSi(001) surface : A density functional theory study von HASHEMIFAR, S. Javad, KRATZER, Peter, SCHEFFLER, Matthias

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Topological properties of MoP 1 − x N x (x = 0, 0.25, 0.5, 0.75, 1) compounds: A density functional approach von Namjoo, Shirin, Hashemifar, Seyed Javad

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Topological properties of MoP1−xNx (x = 0, 0.25, 0.5, 0.75, 1) compounds: A density functional approach von Namjoo, Shirin, Hashemifar, Seyed Javad

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Physical Properties of III-Antiminodes -- a First Principles Study von Ahmed, Rashid, Fazal-E-Aleem, Hashemifar, S. Javad, Rashid, Haris, Akbarzadeh, H

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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 von Karbasi, Minoo, Hashemifar, S. Javad, Karimzadeh, Fathallah, Giannakis, Stefanos, Pulgarin, César, Raeissi, Keyvan, Sienkiewicz, Andrzej

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