Saeid Yeganegi

Education

BSc. in Pure chemistry , Shiraz University , Iran (1987 - 1991)
Thesis title:
PhD. in Physical Chemistry , University of Tehran , Iran (1994 - 2000)
Thesis title: Molecular Dynamic Simulation of Diffusion and Thermodiffusion processes and Study of the effect of Intermolecular Potential
MSc. in Physical Chemistry , University of Maznadaran , Iran (1991 - 1994)
Thesis title: The Effect of Geometry of System on Diffusion and Diffusion Thermoeffect Processes in the Presence of Other Perturbation Effects

Courses

Master Of Science

Advanced physical chemistry

Statistical Thermodynamics I

PHD

Simulation and Modeling

Computational Chemistry

Statistical Thermodynamics II

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Research activities

Journal Papers

A simulation study of microstructure and dynamics of dual-functionalised imidazolium based ionic liquids (DFILs) Hamid Ghasemi, Saeid Yeganegi (2024)

The diffusion of light gases through polyvinyl butyral: Molecular hydrogen, helium, and neon Mohammad Shadman, Saeid Yeganegi, Chérif Matta, Khashayar Ghandi, Farhood Ziaie (2022)

Molecular simulations of the adsorption and separation of hydrogen sulfide, carbon dioxide, methane, and nitrogen and their binary mixtures (H2S/CH4), (CO2/CH4) on NUM-3a metal-organic frameworks Azita Amouzad Khalili, Saeid Yeganegi (2021)

Computational study of the effect of functionalization on natural gas components separation and adsorption in NUM-3a MOF Azita Amouzad Khalili, Saeid Yeganegi (2020)

Adsorption of 5-Fluorouracil and Thioguanine drugs into ZIF-1, ZIF-3 and ZIF-6 by simulation methods Maryam Gomar, Saeid Yeganegi (2019)

Computational study of halogen-free Boron based dicationic ionic liquids of [bis-Mim][BMB]2 and [bis-Mim][BScB]2 Seyed Morteza Alavi, Saeid Yeganegi (2019)

H2S separation from biogas by adsorption on functionalized MIL-47-X(X =−OH and−OCH3): A simulation study Vahid Sokhanvaran, Maryam Gomar, Saeid Yeganegi (2019)

DFT study of structures and hydrogen bonds of imidazolium based halogen-free boron containing dicationic ionic liquids Seyed Morteza Alavi, Saeid Yeganegi (2018)

Molecular simulations of adsorption and separation of ethylene/ethane and propylene/propane mixtures on Ni2 (dobdc) and Ni2 (m-dobdc) metal-organic frameworks Mohammad Gholami, Saeid Yeganegi (2017)

MD study of structure and dynamic properties of the 1-n-alkyl-3-methylimidazolium tris(perfluoroalkyl)trifl uorophosphate ionic liquids Kazem Gholizadeh, Saeid Yeganegi, Abbasali Rostami (2017)

Molecular Dynamics Simulations of Amide Functionalized Imidazolium Bis (trifluoromethanesulfonyl) imide Dicationic Ionic Liquids Hassan Khakan, Saeid Yeganegi (2017)

Adsorption of 5-fluorouracil, hydroxyurea and mercaptopurine drugs on zeolitic imidazolate frameworks (ZIF-7, ZIF-8 and ZIF-9) Maryam Gomar, Saeid Yeganegi (2017)

Molecular dynamic simulation study of molten cesium Saeid Yeganegi, Vahid Moeini, Zohreh Doroodi (2017)

Adsorption of propylene, propane, ethylene and ethane in an isoreticular series of MOF-74 structures Mohammad Gholami, Saeid Yeganegi (2017)

Molecular simulations of adsorption and separation of acetylene and methane and their binary mixture on MOF-5, HKUST-1 and MOF-505 metal–organic frameworks Saeid Yeganegi, Mohammad Gholami, Vahid Sokhanvaran (2016)

Multiscale Computational Study on the Adsorption and Separation of CO2/CH4 and CO2/H2 on Li+-Doped Mixed-Ligand MOF Zn2(NDC)2(diPyNI) Vahid Sokhanvaran, Saeid Yeganegi (2016)

Simulation of methane adsorption and diffusion in a carbon nanotube channel Saeid Yeganegi, Fatemeh Gholampour (2016)

Adsorption of hydrogen and methane on intrinsic and alkali metal cations-doped Zn2 (NDC) 2 (diPyTz) metal–organic framework using GCMC simulations Saeid Yeganegi, Vahid Sokhanvaran (2016)

Hydrogen physisorption and selectivity in single-walled silicon carbon nanotubes: a grand canonical Monte-Carlo study Mohammad Shadman, Saeid Yeganegi, Mahshid Rahimi Galugahi (2016)

A Differential Scanning Calorimetry and Theoretical Study on the Isomerization of trans-[Co(cyclam)(ONO)2]X (X = PF6–, ClO4–) Abbas Eslami, Nahid Hasani, Saeid Yeganegi (2014)

Ab initio study of hydrogen adsorption on Zn2(NDC)2(diPyTz) metal-organic framework decorated with alkali and alkaline earth metal cations Saeid Yeganegi, Vahid Sokhanvaran (2014)

Molecular simulation study on the adsorption and separation of acidic gases in a model nanoporous carbon Saeid Yeganegi, Fatemeh Gholampour (2014)

A theoretical investigation on the regioselectivity of the intramolecular hetero Diels-Alder and 1,3-dipolar cycloaddition reaction of 2-(vinyloxy)benzaldehyde derivatives Mahshid Hamzehloueian, Saeid Yeganegi, Yaghoub Sarrafi, Kamal Alimohammadi, Marzieh Sadatshahabi (2014)

Study of thermodynamic properties of imidazolium-based ionic liquids and investigation of the alkyl chain length effect by molecular dynamics simulation Saeid Yeganegi, Vahid Sokhanvaran, Azim Soltanabadi (2013)

Methane adsorption and diffusion in a model nanoporous carbon: an atomistic simulation study Saeid Yeganegi, Fatemeh Gholampour (2013)

First-principles vdW-DF investigation on the interaction between the oxazepam molecule and C60 fullerene masoud DarvishGanji, Mahnaz Nashtahosseini, Saeid Yeganegi, Mahyar Rezvani (2013)

DFT Study of the Geometrical and Electronic Structures of Geminal Dicationic Ionic Liquids 1,3-Bis[3-methylimidazolium-1-yl]hexane Halides Davood Farmanzadeh, Azim Soltanabadi, Saeid Yeganegi (2013)

Thermal diffusion factor of Stockmayer mixtures: A non-equilibrium molecular dynamic study Saeid Yeganegi, Panah Kameli (2013)

Separation of Bio gas Components with Single Wall Car bon Nanotubes: a GCMC Simulation Saeid Yeganegi, Fatemeh Gholampour (2012)

Experimental and theoretical approaches to [1,5]-prototropic generation of an azomethine ylide and a 1,3-dipolar cycloaddition for novel spiropyrrolidine oxindoles synthesis Yaghoub Sarrafi, Mahshid Hamzehloueian, Kamal Alimohammadi, Saeid Yeganegi (2012)

Molecular Dynamic Simulation of Dicationic Ionic Liquids: Effects of Anions and Alkyl Chain Length on Liquid Structure and Diffusion Saeid Yeganegi, Azim Soltanabadi, Davood Farmanzadeh (2012)

Hydrogen adsorption capacities of multi-walled boron nitride nanotubes and nanotube arrays: a grand canonical Monte Carlo study Zohreh Ahadi, Mohammad Shadman, Saeid Yeganegi, Farid Asgari (2011)

Phosphonate Monoesters as Carboxylate-like Linkers for Metal Organic Frameworks Simon Iremonger, Junmei Liang, Ramanathan Vaidhyanathan, Isaac Martens, George Shimizu, Tom Woo, Saeid Yeganegi, Mohammad Zein Aghaji, Thomas Daff (2011)

Ab Initio Intermolecular Potential Energy Surface of CO2–C 2H2 Complex Saeid Yeganegi, Naser Darzi (2011)

ab initio Study of Restricted Rotation in N-Nitroso-azirine and N-Nitroso-diaziridine Farhoush Kiani, Saeid Yeganegi, Abbasali Rostami, Sasan Sharifi (2010)

Track PVB membrane based on irradiation with high energy protons Mohammad Shadman, Farhood Ziaie, Saeid Yeganegi, Behrooz Niazi, Farshid Ziaee, Abbas Majabadi (2009)

Ab initio interaction potential of methane and nitrogen Mohammad Shadman, Saeid Yeganegi, Farhood Ziaie (2008)

Theoretical study of energetics and mechanisms of cis–trans interconversion of 1,3-diphenyltriazene Saeid Yeganegi, Mahdi Forozani, Abasali Keshvari, mahmood tajbakhsh (2008)

Thermal Diffusion Factor of Binary Mixtures of Square Well Fluids Saeid Yeganegi, Azita Amouzad Khalili, Mahshid Hamzehloueian (2008)

Investigation on polycarbonate nanomembrane production based on alpha particles irradiation Farhood Ziaie, Mohammad Shadman, Saeid Yeganegi, Ali Mollaei, Abbas Majabadi (2008)

Cyclic voltammetric and computational study of a 4-bromophenyl monolayer on a glassy carbon electrode Maryam Khoshroo, Abbasali Rostami, Saeid Yeganegi (2008)

Thermal diffusion factor of model 2CLJD mixtures from non-equilibrium molecular dynamics Saeid Yeganegi, Mohammad Shadman (2007)

Comparison of Efficiency Equilibrium and Non-Equilibrium Molecular Dynamics Calculations of Thermal Diffusion Factor Saeid Yeganegi, Mojdeh ANBARFAM (2007)

The effect of corrugation of pore wall on the thermal diffusion in nanopores by molecular dynamics simulations Saeid Yeganegi, Ebrahim Pak (2007)

Non-equilibrium molecular dynamics calculation of thermal diffusion factor in binary mixtures of hard spheres Saeid Yeganegi, Mahdieh Zolfaghari (2006)

Dependence of thermal diffusion factor of binary mixtures to the thermodynamic state by NEMD simulation Saeid Yeganegi, masoud DarvishGanji (2005)

Temperature Dependence of Thermal Diffusion Factor for Isotopic Binary Mixtures by Non-Equilibrium Molecular Dynamics Simulation Saeid Yeganegi (2003)

Conference Papers

ADSORPTION OF DRUG IN METAL ORGANIC FRAMEWORKS: GRAND CANONICAL MONTE CARLO (GCMC) SIMULATIONS Maryam Gomar, Saeid Yeganegi (2016)

ADSORPTION OF ETHANE AND ETHYLENE IN AN ISORETICULAR SERIES OF MOF-74 STRUCTURES Mohammad Gholami, Saeid Yeganegi (2016)

CARBON DIOXIDE ADSORPTION ON [HKUST-1] METAL-ORGANIC RAMEWORK DOPED WITH LITHIUM CATION USING MOLECULAR SIMULATION Saeid Yeganegi, Nastaran Kouhestan Najafi (2016)

EFFECT OF DIFFERENT METHANOL CONCENTRATIONS ON dsDNA STRUCTURE: AN MOLECULAR DYNAMICS SIMULATION STUDY Maryam Gomar, Saeid Yeganegi (2016)

GCMC SIMULATIONS OF CO2, CH4 AND H2 ADSORPTION ON ZIF-8 Vahid Sokhanvaran, Saeid Yeganegi (2016)

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Research interests

Simulation of Adsorption and Diffusion of Molecules in Metal-Organic Compounds
Monte Carlo simulation of Molecules adsorption in Nano Porouse Materials
Molecular Dynamic Simulation of Fluids
Computational Chemistry

Director of Information Technology of University (1393 - 1401)
Head of Department of Physical Chemistry (1386 - 1388)

Iranian Chemical Society

Saeid Yeganegi

Education

Courses

Research activities

Research interests

Executive activities

Scientific Societies Membership

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