FARAH MARSOOSI - Amirkabir University of Technology

Supervised PhD Theses

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Thesis title

By

Date

1

Molecular dynamics simulation of the SARS-CoV-2 spike protein and main protease in the presence of adamantane-based drug derivatives

SARINA YOUSEFBEIGI

2025 Sep

2

Molecular dynamics simulation of niosomal membrane and spherical structure based on the development of a coarse-grained model of niosomes composed of span 60 and tween 60 for the encapsulation of gallic acid

SHIVA NAJAFIAN & KAVOOS MIRABBASZADEH

2025 Oct

Supervised MSc Theses

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Thesis title

By

Date

1

Analysis and simulation of diffusion of sodium ions in solid electrolyte batteries of NASICON type by changing the density of sodium, silicon and phosphorus elements

MAHAN SABERI ZAFARGHANDI

2024 May

2

Molecular dynamics simulation of the interaction of aminoadamantane derivatives, that have the inhibition property of Amyloid beta aggregation

MOHAMMAD SADEGHI SHARIF

2024 Apr

3

Study of ionic conductivity in with using the bond valence experimental method (BV) and molecular dynamics (MD)

MOHAMMAD REZA VALIZADEH

2023 May

4

Study of Ionic Conductivity in Li10GeP2S12 Crystal as Electrolyte for Solid State Batteries Using Geometrical Analysis and Molecular Dynamics

SHAHRZAD DABIRONEZARE

2023 May

5

Temperature dependency of Youngs modulus of a Graphene nanodrum via molecular dynamic simulation

ALI SEYFI & Afshin Taghvaeipour

2022 Mar

6

Electric and Optical properties of carbon nanoparticles for use in cancer treatment

MARYAM ROSTAMI

2021 Oct

7

Theoretical Feasibility of Using Coronene Molecule and its Derivatives as DNA Bio-molecule Sensor By the method of Density Functional Theory

MOHAMMAD AJMAL KHISHKAI

2019 Oct

8

Thermal transport across Grain boundaries in polycrytalline graphene from Nonequilibrium molecular Dynamics simulations

FATEMEH KHAMSEHTABAR

2018 Nov

9

Molecular dynamics investigations of fluorne atoms desorbtion from graphene surface and study of melting process in a single-side fluorofraphene structure

YALDA PEDRAM

2018 Nov

10

DFT investigation of opto-electronic properties of diamond nanowires partially saturated with metals

ZAHRA HAMIDIA

2018 Feb

11

investigation of optoelectronic properties of carbon nanowire in diamond structure shape by using Density function theory

SEYEDMOSTAFA MONAVARI

2016 Oct

12

Theoretical investigate the structural and optoelectronic properties of P3HT -graphene nanocomposites with various graphene concentration

SANAZ GERIVANI

2015 Oct

13

Study of optical properties of organic or inorganic nanoparticles

MOHAMMAD GASEMNAZHAND

2015 Feb

14

Investigating the performance of graphene membranes in water purification from sodium chloride and lead chloride using molecular dynamics simulations

SARA SHAHSAVAN

2026 May

15

Optimization of Porous Boron Nitride Membranes for Cyanide Removal from Wastewater of Steel Manufacturing Plants

REZA GHORBANPOR GANJI

2025 Jun

Journal Papers

1

YOUSEFBEIGI SARINA ، MARSOOSI FARAH, "Advanced Computational Approaches to Evaluate the Potential of New-Generation Adamantane-Based Drugs as Viroporin Inhibitors: A Case Study on SARS-CoV-2", Journal of Physical Chemistry B, 2025 Aug vol. 129, no. 32, pp.8127-8143, 2025.

2

NAJAFIAN SHIVA ، MARSOOSI FARAH ، MIRABBASZADEH KAVOOS, "Martini 3 coarse-grained models of the niosomes based on Span60 and Tween60", Journal of Molecular Liquids, 2024 Aug vol. 410, no. 410, pp.1-12, 2024.

3

Seyyed Mostafa Monavari ، Nafiseh Memarian ، MARSOOSI FARAH, "Carbon nanotube-assisted detection of methylated cytosine: A DFT study for epigenetic biomarker analysis", Diamond and Related Materials, 2024 May vol. 146, no. 146, pp.1-7, 2024.

4

YOUSEFBEIGI SARINA ، MARSOOSI FARAH, "Structural insights into ACE2 interactions and immune activation of SARS-CoV-2 and its variants: an in-silico study", Journal of Biomolecular Structure and Dynamics, 2023 Nov vol. 1, no. 1, pp.1-14, 2023.

5

VALIZADEH MOHAMMAD REZA ، MARSOOSI FARAH, "Investigating and comparing the penetration mechanism and diffusion path of sodium and lithium in the structure of NaSICONs", Iranian Journal of Physics Research, 2023 Aug vol. 23, no. 2, pp.255-266, 2023.

6

KHISHKAI MOHAMMAD AJMAL ، GHASEMINEJAD MOHAMAD ، MARSOOSI FARAH, "Biosensors based on graphene molecular nanoscale for detecting DNA molecular components", , 2023 Apr vol. 10, no. 1, pp.40-47, 2023.

7

S. M. Monavari ، MARSOOSI FARAH ، Memarian, N ، GASEMNAZHAND MOHAMMAD, "Carbon nanotubes and nanobelts as potential materials for biosensor", Scientific Reports, 2023 Feb vol. 13, no. 13, pp.3118-3127, 2023.

8

KHODAPARASTSIAHMAZGI ESHAGH ، GHASEMINEJAD MOHAMAD ، MARSOOSI FARAH, "Theoretical investigation of using armchair and zigzag carbon nano rings for DNA sequencing based on density functional theory", Iranian Journal of Physics Research, 2023 Feb vol. 22, no. 4, pp.879-897, 2023.

9

MARSOOSI FARAH ، Elahe Mostaani ، N. D. Drummond, "Quantum Monte Carlo study of three-dimensional Coulomb complexes: Trions and biexcitons, hydrogen molecules and ions, helium hydride cations, and positronic and muonic complexes", Physical Review A, 2022 Dec vol. 106, no. 62822, pp.1-17, 2022.

10

Mohammad Qasemnazhand ، Farhad Khoeini ، MARSOOSI FARAH, "Fullerene, fullerane and the fulleryne: A comparative thermodynamic study for a new member of the carbon cage family", Results In Physics, 2022 Oct vol. 43, no. 43, pp.106066-106073, 2022.

11

YOUSEFBEIGI SARINA ، MARSOOSI FARAH ، PEDRAM YALDA, "Dynamics of fluorine atoms in a single-sided fluorination process on graphene: a molecular dynamics study", Journal of Research On Many-Body Systems, 2021 Oct vol. 11, no. 4, pp.124-138, 2021.

12

PEDRAM YALDA ، MARSOOSI FARAH ، YOUSEFBEIGI SARINA, "Melting Process of Fluorinated Graphene: A Molecular Dynamics Study", Chemical Physics Letters, 2021 Sep vol. 780, no. 780, pp.138920-138920, 2021.

13

PEDRAM YALDA ، MARSOOSI FARAH ، YOUSEFBEIGI SARINA, "Dynamics of fluorine atoms in a single-sided fluorination process on graphene: a molecular dynamics study", Journal of Research On Many-Body Systems, 2021 Jul vol. 11, no. 3, pp.142-165, 2021.

14

Mohammad Qasemnazhand ، Farhad Khoeini ، MARSOOSI FARAH, "Optical Response of Sila-Fulleranes in Interaction With Glycoproteins for Environmental Monitoring", Frontiers In Physics, 2021 Jun vol. 9, no. 9, pp.691034-691040, 2021.

15

Mohammad Qasemnazhand ، Farhad Khoeini ، MARSOOSI FARAH, "Predicting the new carbon nanocages, fullerynes: a DFT study", Scientific Reports, 2021 Jun vol. 11, no. 11, pp.2511-2525, 2021.

16

MARSOOSI FARAH ، MONAVARI SEYEDMOSTAFA, "Phononic and electronic features of diamond nanowires", Diamond and Related Materials, 2020 Nov vol. 109, no. 108051, , 2020.

17

MARSOOSI FARAH ، MONAVARI SEYEDMOSTAFA, "Improvement of performance of electronic devices based on polythiophane by using band gap engineering in the presence of graphene", Journal of Research On Many-Body Systems, 2019 Mar vol. 8, no. 19, pp.187-203, 2019.

18

MARSOOSI FARAH ، N D Drummond ، M Verstraete, "The physics of single-side fluorination of graphene: DFT and DFT + U studies", Carbon, 2018 Dec vol. 144, no. 1, pp.615-627, 2018.

19

MARSOOSI FARAH ، MONAVARI SEYEDMOSTAFA, "Engineering of electronic gap of diamond nanowires saturated with hydrogen atoms by NH3 molecule: an ab initio study", Iranian Journal of Physics Research, 2018 Aug vol. 2, no. 18, pp.311-320, 2018.

20

MARSOOSI FARAH, "Nuclear dynamic effects on electronic properties of functionalized T diamondoids", Physica E-Low-Dimensional Systems and Nanostructures, 2018 Jul vol. 103, no. 103, pp.435-443, 2018.

21

GASEMNAZHAND MOHAMMAD ، MARSOOSI FARAH, "Theoretical study of opto-electronic properties of silafulleranes using density functional theory", Journal of Research On Many-Body Systems, 2017 Dec vol. 7, no. 15, pp.77-85, 2017.

22

MARSOOSI FARAH ، I A Fedorov ، GERIVANI SANAZ, "Graphene-induced band gap renormalization in polythiophene: a many-body perturbation study", Journal of Physics-Condensed Matter, 2017 Dec vol. 30, no. 3, pp.35002-35008, 2017.

23

Mehri Javan Khoshkholgh ، Mohammad Reza Abolhassani ، MARSOOSI FARAH, "farah marsusi farah marsusi Theoretical study of thieno-thiophene based low band gap copolymers and substituent effect on the optoelectronic properties of them", Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 2017 Jun vol. A, no. 181, pp.24-29, 2017.

24

MARSOOSI FARAH ، GASEMNAZHAND MOHAMMAD, "Sila-fulleranes: promising chemically active fullerene analogs", Nanotechnology, 2016 May vol. 27, no. 27, pp.275704-275715, 2016.

25

Javan ، MARSOOSI FARAH ، Aboulhasani, "Density functional theory investigation of opto-electronic properties of thieno[3,4-b]thiophene and benzodithiophene polymer and derivatives and their applications in solar cell.", Spectrochimica Acta Part A-Molecular and Biomolecular Spectroscopy, 2016 Feb vol. A, no. 136, pp.373-380, 2016.

26

I.A.Fedorov ، MARSOOSI FARAH ، T.P.Fedorova ، Y.N.Zhuravlev, "First principles study of the electronic structure and phonon dispersion of naphthalene under pressure", Journal of Physics and Chemistry of Solids, 2015 Mar vol. 83, no. 83, pp.24-31, 2015.

27

MARSOOSI FARAH ، J. Sabbaghzadeh, "Theoretical model obtained in momentum space for charge transport in a system consisting of noninteracting polarons", Physical Review B, 2012 Mar vol. B, no. 85, pp.115302-115309, 2012.

28

MARSOOSI FARAH ، Sabbaghzadeh ، N. D. DRummond, "Comparison of quantum Monte Carlo with time-dependent and static density-functional theory calculations of diamondoid excitation energies and Stokes shifts", Physical Review B, 2011 Dec vol. B, no. 84, pp.24531-24542, 2011.

Conference Papers

1

MARSOOSI FARAH, "Fluorinated Graphene: Electronic and Magnetic Properties,", International Conference on Graphene, Semiconductors &2D Mterials, Mar 2023.

2

ROSTAMI MARYAM ، Mohammad Qasemnagand ، MARSOOSI FARAH, "Functionalization of graphene nanoparticles with functional groups and investigation of its optical and electronic properties,", Fourth International Conference on Physics, Mathematics and Basic, Aug 2021.

3

ROSTAMI MARYAM ، Mohammad Qasemnazhand ، MARSOOSI FARAH, "Investigation the optical properties of functionalizing nano-graphene particle,", Fourth International Conference on Physics, Mathematics and Basic Science, Aug 2021.

4

MARSOOSI FARAH ، KHODAPARASTSIAHMAZGI ESHAGH, "Theoretical investigation of using Armchair carbon nanotube for DNA sequencing using density functional theory,", Ninth Iranian Conference on Bioinformatics, Mar 2020.

5

Mohammad Qasemnazhand ، Farhad Khoeini ، MARSOOSI FARAH ، Vali Shokri ، Mohammad Amin Arabi, "silicon dodecahedron,", 25th Annual IASBS Meeting on Condensed Matter Physics, Jun 2019.

6

Mohammad Qasemnazhand ، Farhad Khoeini ، MARSOOSI FARAH ، Mohammad Mehdi Sabzi, "investigation of the geometry and quantum confinement effects on the electronic properties of the sila-fullerens,", 25th Annual IASBS Meeting on Condensed Matter Physics, Jun 2019.

7

YOUSEFBEIGI SARINA ، PEDRAM YALDA ، MARSOOSI FARAH, "Dynamics of Fluorine desorption on graphene mono-layer surface : A Molecular Dynamic study,", Annual Physics Conference of Iran 1397, Aug 2018.

8

HASANZADEH ZAHRA SADAT ، HAMIDIA ZAHRA ، MARSOOSI FARAH, "Investigation of the effects of diameter and doping with boron and Nitrogen atoms on optoelectronic properties of hydrogenated diamond nanowires,", 11th conference on recent research in science and technology, Dec 2017.

9

MONAVARI SEYEDMOSTAFA ، MARSOOSI FARAH, "Study of Ammonia Dopants Effects on the Optoelectronic Properties of Carbon Nanowires Saturated Using DFT,", The13th Conference of Metallurgical and Materials Engineering of Iran, Sep 2016.

10

MONAVARI SEYEDMOSTAFA ، MARSOOSI FARAH, "Investigaition of optoelectronic properties for grown diamond nanowire in (111) plane using DFT,", The13th Conference of Metallurgical and Materials Engineering of Iran, Sep 2016.

11

MARSOOSI FARAH ، GASEMNAZHAND MOHAMMAD, "Opto-electronic properties of novel structures: Sila-fulleranes,", International Conference and Exhibition on Advanced and Nano Materials, Aug 2016.

12

MONAVARI SEYEDMOSTAFA ، MARSOOSI FARAH, "Optoelectronic properties of diamond nanowire doped using density functional theory,", Second National Conference on Computational Science, Aug 2016.

13

GERIVANI SANAZ ، MARSOOSI FARAH, "The effect of graphene density on the opto-electronic properties of P3HT-graphene nano-composite,", first scientific and research vonference on nano science physics in Iran, May 2016.

14

MARSOOSI FARAH ، N. D. DRummond, "Effect of nuclear motion on the excitation energy of diamondoids nano-particles,", Electron-vibration coupling: Theoretical and numerical challenges, May 2015.

15

GASEMNAZHAND MOHAMMAD ، MARSOOSI FARAH, "The effect of hexagonal structure on optical properties of Hydrogenated silicon fullerene cluster,", The Second National Conference on Mathematics and Physics, Jan 2015.

16

GASEMNAZHAND MOHAMMAD ، MARSOOSI FARAH, "The effect of size on the optical properties of silicon quantum dots,", The Second National Conference on Mathematics and Physics, Jan 2015.

Taught Courses

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Course title

Description

Headlines

Date

1

Solid State (II)

4051

2

General Physics (I)

مبانی مکانیک بر اساس قانون دوم نیوتن

4042

3

Solid State Physics (I)

یادگیری مفاهیم و مطالعه خواص گرمایی و اپتیکی جامدات بر پایه رفتارهای فونونی و الکترونی و هندسه کریستالی: هندسه کریستال و ریاضیات مربوط به

4042

4

Density Function Theory and Its Applications

فراگیری روش های محاسباتی تابعی چگالی در ماده چگال

4042

5

General Physics (I)

4041

6

Seminar

4041

7

Advanced Solid State Physics (I)

4041

8

Advanced Solid State Physics (I)

4032

9

General Physics (I)

4032