Quantum DFT methods to explore the interaction of 1-Adamantylamine with pristine, and P, As, Al, and Ga doped BN nanotubes von Nemati‐Kande, Ebrahim, Pourasadi, Amir, Aghababaei, Fatemeh, Baranipour, Samaneh, Mehdizadeh, Ata, Sardroodi, Jaber Jahanbin

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A Facile Synthesis of Xanthene‐1,8(2H)‐dione Derivatives by Using Tetrapropylammonium Bromide as Catalyst von Poursattar Marjani, Ahmad, Abdollahi, Sima, Ezzati, Mahnaz, Nemati‐Kande, Ebrahim

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Quantum mechanical investigation of the choline chloride/carboxylic acid deep eutectic solvents von Hosseini, Farzaneh, Nemati‐Kande, Ebrahim

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Quantum DFT studies on the drug delivery of favipiravir using pristine and functionalized chitosan nanoparticles von Ataei, Sheyda, Nemati-Kande, Ebrahim, Bahrami, Aidin

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Crystal structure, stability, and transport properties of Li2BeAl and Li2BeGa Heusler alloys: a DFT study von Mahmoudi, Sima, Golzan, Mir Maqsood, Nemati-Kande, Ebrahim

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Phase diagrams of PEG1000,1500,2000,4000,6000 + lithium citrate + water ATPSs, and the partitioning of salbutamol at T = 298.15 K von Nemati-Kande, Ebrahim, Azizi, Zolfa, Mokarizadeh, Marziyeh

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Feasibility of Pristine and Decorated AlN and SiC Nanotubes in Sensing of Noble Gases: A DFT study von Nemati‐Kande, Ebrahim, Abbasi, Mahdi, Mohammadi, Mohsen Doust

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Using Quantum Density Functional Theory Methods to Study the Adsorption of Fluorouracil Drug on Pristine and Al, Ga, P and As Doped Boron Nitride Nanosheets von Maleki, Parisa Amirkhani, Nemati‐Kande, Ebrahim, Saray, Akbar Abdi

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DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube von Nemati‐Kande, Ebrahim, Abbasi, Mahdi, Doust Mohammadi, Mohsen

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Experimental and DFT Studies on the FT‐IR, NMR and UV/Vis Spectra of a Xanthene Derivative: The Case of 9‐benzoyl‐3,4,5,6,7,9‐hexahydro‐1h‐xanthene‐1,8(2h)‐dione von Sima Abdollahi, Mrs, Nemati‐Kande, Ebrahim, Poursattar Marjani, Ahmad

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PES and transport properties of the He HBr complex from kinetic theory and molecular dynamics simulations von Aghababaei, Fatemeh, Nemati-Kande, Ebrahim

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Calculation of the Transport and Relaxation Properties of the Ar···HCl van der Waals Complex Using a New Potential Energy Surface: Comparison of the Classical and Full Quantum Mech... von Sadeghi, Salar, Nemati-Kande, Ebrahim

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Feasibility of pristine, Al-doped and Ga-doped Boron Nitride nanotubes for detecting SF4 gas: A DFT, NBO and QTAIM investigation von Nemati-Kande, Ebrahim, Karimian, Ramin, Goodarzi, Vahabodin, Ghazizadeh, Ehsan

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Enhancing the reactivity of carbon-nanotube for carbon monoxide detection by mono- and co-doping of boron and nitrogen heteroatoms: A DFT and TD-DFT study von Abbasi, Mahdi, Nemati-Kande, Ebrahim

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Temperature Effect on the Phase Equilibrium of Polyethylene Glycol 2000 + Trilithium Citrate + Water Aqueous Two-Phase Systems at T = 288.15, 298.15, 308.15, and 318.15 K von Mokarizadeh, Marziyeh, Nemati-Kande, Ebrahim

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Quantum mechanical and classical calculation of the transport and relaxation properties of He⋯CO 2 complex using a new PES von Nemati-Kande, Ebrahim, Aghababaei, Fatemeh, Sadeghi, Salar

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Quantum mechanical and classical calculation of the transport and relaxation properties of He CO complex using a new PES von Nemati-Kande, Ebrahim, Aghababaei, Fatemeh, Sadeghi, Salar

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Quantum mechanical and classical calculation of the transport and relaxation properties of He⋯CO2 complex using a new PES von Nemati-Kande, Ebrahim, Aghababaei, Fatemeh, Sadeghi, Salar

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DFT studies on the interactions of pristine, Al and Ga-doped boron nitride nanosheets with CH3X (X=F, Cl and Br) von Nemati-Kande, Ebrahim, Abbasi, Mahdi, Mohammadi, Mohsen Doust

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Doping of the first row transition metals onto B12N12 nanocage: A DFT study von Abbasi, Mahdi, Nemati-Kande, Ebrahim, Mohammadi, Mohsen Doust

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