Search Results - "Yeganegi, Saeed"

Comparison of efficiency equilibrium and non-equilibrium molecular dynamics calculations of thermal diffusion factor by YEGANEGI, Saeed, ANBARFAM, Mojdeh

“…The performance of the equilibrium and direct nonequilibrium simulation methods for the calculation of thermal diffusion are examined. Both methods show size…”
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Thermal Diffusion Factor of Binary Mixtures of Square Well Fluids by YEGANEGI, Saeed, AZITA AMOOZAD KHALILI, HAMZEHLOOIAN, Mahshid

“…In this work we have performed HEX-NEMD simulations to calculate thermal diffusion factor (TDF) for binary mixtures of square well particles for a wide range…”
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Temperature dependence of thermal diffusion factor for isotopic binary mixtures by non-equilibrium molecular dynamics simulation by YEGANEGI, Saeed

“…We have studied the dependence of thermal diffusion factor to the temperature for supercritical dense equimolar isotopic binary mixtures of atoms by direct…”
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An experimental and theoretical investigation of the regio- and stereoselectivity of the polar [3+2] cycloaddition of azomethine ylides to nitrostyrenes by Alimohammadi, Kamal, Sarrafi, Yaghoub, Tajbakhsh, Mahmood, Yeganegi, Saeed, Hamzehloueian, Mahshid

“…The regio- and stereochemical polar [3+2] cycloaddition of the azomethine ylides, which were generated in situ by the reaction of isatin derivatives and…”
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A Differential Scanning Calorimetry and Theoretical Study on the Isomerization of trans-[Co(cyclam)(ONO)2]X (X = PF6-, ClO4-) by Eslami, Abbas, Hasani, Nahid, Yeganegi, Saeed

“…The solid‐state interconversion of trans‐[Co(cyclam)(ONO)2]X (X = PF6–, ClO4–; cyclam = 1,4,8,11‐tetraazacyclotetradecane, [14]aneN4; dinitrito isomer) and…”
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A Differential Scanning Calorimetry and Theoretical Study on the Isomerization of trans-[Co(cyclam)(ONO) sub(2)]X (X = PF sub(6) super(-), ClO sub(4) super(-)) by Eslami, Abbas, Hasani, Nahid, Yeganegi, Saeed

“…The solid-state interconversion of trans-[Co(cyclam)(ONO) sub(2)]X (X = PF sub(6) super(-), ClO sub(4) super(-); cyclam = 1,4,8,11-tetraazacyclotetradecane,…”
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Ab initio interaction potential of methane and nitrogen by Shadman, Muhammad, Yeganegi, Saeed, Ziaie, Farhood

“…A new global potential for the CH 4–N 2 derived at the MP2 level of theory. A new global interaction potential for the CH 4 and N 2 complex has been derived at…”
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Thermal diffusion factor of model 2CLJD mixtures from non-equilibrium molecular dynamics by Yeganegi, Saeed, Shadman, Muhammad

“…Using non-equilibrium molecular dynamic simulation we have tried to clarify the effect of the electrostatic interaction on the thermal diffusion factor…”
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Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study by Ahadi, Zohreh, Shadman, Muhammad, Yeganegi, Saeed, Asgari, Farid

“…Hydrogen adsorption in multi-walled boron nitride nanotubes and their arrays was studied using grand canonical Monte Carlo simulation. The results show that…”
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The effect of corrugation of pore wall on the thermal diffusion in nanopores by molecular dynamics simulations by Yeganegi, Saeed, Pak, Ebrahim

“…In this work we have studied the effect of corrugation on the thermal diffusion (soret effect) in isotopic and non-isotopic fluid mixtures confined in a slit…”
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Non-equilibrium molecular dynamics calculation of thermal diffusion factor in binary mixtures of hard spheres by Yeganegi, Saeed, Zolfaghari, Mahdieh

“…The thermal diffusion factor for binary mixtures of hard spheres was calculated by a direct non-equilibrium molecular dynamics simulation method. The results…”
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First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C60 fullerene by Ganji, Masoud Darvish, Nashtahosseini, Mahnaz, Yeganegi, Saeed, Rezvani, Mahyar

“…The interaction between oxazepam and C 60 fullerene was explored using first-principles vdW-DF calculations. It was found that oxazepam binds weakly to the…”
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Cyclic voltammetric and computational study of a 4-bromophenyl monolayer on a glassy carbon electrode by Khoshroo, Maryam, Rostami, Abbas A., Yeganegi, Saeed

“…A glassy carbon (GC) surface modified with monolayer of 4-bromophenyl was examined as voltammetric electrode for some redox systems. The modified electrode…”
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Dependence of thermal diffusion factor of binary mixtures to the thermodynamic state by NEMD simulation by Yeganegi, Saeed, Ganji, Masoud Darvish

“…In this paper, we investigate the dependence of thermal diffusion factor and thermal conductivity to the temperature, density and mole fraction in…”
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Theoretical study of energetics and mechanisms of cis– trans interconversion of 1,3-diphenyltriazene by Yeganegi, Saeed, Forozani, Mahdi, Keshvari, Abas Ali, Tajbakhsh, Mahmood

“…The optimized molecular structures of cis and trans conformers of 1,3-diphenyltriazene (DPT) molecule have been calculated using ab initio Hartree–Fock (HF),…”
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