Saeedeh Sarabadani Tafreshi - Amirkabir University of Technology

nickelate perovskite oxides ANiO3 A alkaline and alkaline earth elementsDensity functional theory studies of the structural electronic and optical properties of the

SEYEDE PARDIS HOSSEINI NEJAD SABET

2024 Apr

Density functional theory studies of the structural, electronic and optical properties of manganate ((perovskite oxides,Amno3 (A: alkaline and alkaline earth elements

SEYED MOHAMMAD REZA NAJIBI
Other Supervisor: Mohammad Hassan Mousazadeh

2024 Jan

Density functional theory studies of the structural ,electronic and optical properties of the stannate perovskite oxides ASnO3 (A = alkaline and alkaline earth elements )

MAHDI EHSANI NASAB

2023 Oct

Density Functional Theory Study Of CO Hydrogenation On Sio2 Based Catlaysts

MONIREH KAKAVAND & MAJID ABDOUSS
Other Supervisor:

2023 Mar

Computational Study of CO2 Hydrogenation on two-dimensional Scandium Nitride Surfaces using Density Functional Theory

MASOME PARTOO

2023 Mar

Computational study of CO hydrogenation through Fischer-Tropsch synthesis over graphene oxide based catalysts using density functional theory

HANIEH BAKHTIARY
Other Supervisor: MAJID ABDOUSS

2022 Oct

Density functional theory calculations on hydrogenation of carbon monoxide through Fischer-Tropsch synthesis in the presence of Cobalt

MOSTAFA TORKASHVAND

2022 Sep

Computational study of application of phosphorene as a new drug-delivery system to chemotherapy drugs using density functional theory

SAMIRA KHAIRY

2022 Jun

Computational study of the factors improving perovskite solar cell performance using density functional theory

MARYAM RAEISIAN ASL

2021 Oct

Computational study of CO2 conversion on the early transition metal carbide surfaces using density functional theory

MAHKAME RANJBAR

2021 May

Computational studies on catalytic activation and hydrogenation of carbon monoxide on different Co3C surfaces in presence of metal promotes using density functional theory: implications for the Fischer-Tropsch process.

MOHAMMAD EYDI

2025 Mar

Computational studies on catalytic activation and hydrogenation of carbon monoxide on different cobalt surfaces in presence of metal promoters using density functional theory :implicatiors for the Fischer-tropsch process

MOHAMMAD KOOCHAKI

2025 Apr

Computational studies on catalytic activation and hydrogenation of carbon monoxide on different Co2C surfaces in presence of metal promotens using density functional theory: implications for the fischer-tropsch process

NONA MOHAMMADI SARASIA

2025 Apr

Journal Papers

M. Torkashvand, S. Sarabadani Tafreshi, C. Cocchi, S. Kumar, "Janus MoSSe/WSSe Heterobilayers as Selective Photocatalysts for Water Splitting", Nanoscale, 2026 Jun vol. 0, no. 0, pp.1-9, 2026.

S.P. Hosseini Nejad Sabet, S. Sarabadani Tafreshi, M. Torkashvand, "First-principles insights into the electronic and optical behavior of ANiO3 perovskites with alkali and alkaline earth metal substitution", Materials Today Sustainability, 2026 Jun vol. 34, no. , pp.101334-101346, 2026.

S. Khairy, S. Sarabadani Tafreshi, R. Maryam, "A DFT study of adsorption of alkylating-agent chemotherapy drugs on pristine and Ca-, Fe-doped phosphorene", Results In Chemistry, 2026 May vol. 27, no. , pp.103441-103462, 2026.

M. Torkashvand, S. Sarabadani Tafreshi, "Exploring the geometrical, electronic and optical properties of low-miller index surfaces of TiO? in anatase phase: A DFT study", Surfaces and Interfaces, 2026 Mar vol. 85, no. , pp.108708-108720, 2026.

A. Rahmani, A. Kargari, S. Sarabadani Tafreshi, "CO2/N2/CH4 adsorption on pseudo-boehmite: Effective synthesis, adsorption experiments, and DFT simulation", Separation Science and Technology, 2026 Feb vol. 1, no. , pp.1-24, 2026.

M. Partoo, S. Sarabadani Tafreshi, N. De Leeuw, "Two-dimensional Sc2N MXenes as efficient solid catalysts for CO2 adsorption and conversion: a density functional theory study", Philosophical Transactions of The Royal Society A-Mathematical Physical and Engineering Sciences, 2025 Aug vol. 384, no. , pp.20240472-20240490, 2025.

M. Hosseinpourrokni, N. Zeighami, E. Kowsarie, Mahdi Pourfath, S. Sarabadani Tafreshi, Nora H De Leeuw, M.A. Faramarz, "Submolecular insights into the adsorption mechanism of imidazolium-based corrosion inhibitors: A novel quantum parameter for predicting inhibition superiority", Applied Surface Science, 2025 May vol. 706, no. , pp.163569-, 2025.

M. Ehsani Nasab, S. Sarabadani Tafreshi, S. Jouybar, L. Naji, "Density functional theory study of the structural, electronic, optical, and magnetic properties of the stannate perovskite oxides, ASnO3 (A = alkaline and alkaline-earth elements)", Materials Chemistry and Physics, 2025 May vol. 344, no. , pp.131085-131103, 2025.

M. Davoudabdollah, E. Kowsarie, M. Mohammadizadeh Boghrabad, S. Sarabadani Tafreshi, M. Rafieepoor Chirani, Nora De Leeuw, "Doxorubicin-functionalized graphene nanoribbons as novel assistant for ionic liquid-based electrolyte in DSSCs: An experimental and DFT study", Research On Chemical Intermediates, 2025 Mar vol. 51, no. , pp.2105-2126, 2025.

R. Maryam, S. Jouybar, S. Sarabadani Tafreshi, L. Naji, "Exploring the key features for enhanced SrTiO3 functionality: A comprehensive overview", Materials Today Sustainability, 2025 Jan vol. 29, no. 1, pp.101072-101099, 2025.

S. Jouybar, L. Naji, S. Sarabadani Tafreshi, Sayed Ahmad Mozaffari, Nora H. De Leeuw, "Density Functional Theory Study of Alkaline Earth-Based Titanate Perovskite Oxides: Unraveling Their Significance for Solar Cell Applications", Journal of Physical Chemistry C, 2024 Sep vol. 128, no. 37, pp.15298-15318, 2024.

H. Askary, Z. Shariatinia, S. Sarabadani Tafreshi, Nora H. De Leeuw, "Spiro[fluorene-9,9-xanthene] core comprising green imidazole-sulfonylurea moieties devised as excellent hole transport materials for perovskite solar cells", Inorganic Chemistry Communications, 2024 Sep vol. 169, no. 113103, pp.1-17, 2024.

S. Jouybar, L. Naji, S. Sarabadani Tafreshi, Nora H De Leeuw, "A Density Functional Theory Study of the Physico-Chemical Properties of Alkali Metal Titanate Perovskites for Solar Cell Applications", Molecules, 2024 Jul vol. 29, no. 14, pp.3355-3380, 2024.

Hamid Mehdipour, Peter Kratzer, S. Sarabadani Tafreshi, Oleg Prezhdo, "Accelerated Electron-Hole Separation at the Organic-Inorganic Anthracene/Janus MoSSe Interface", Journal of Physical Chemistry Letters, 2024 Jul vol. 15, no. 31, pp.7878-7884, 2024.

M. Kakavand, S. Sarabadani Tafreshi, M. Torkashvand, M. Abdouss, "Computational study of carbon monoxide hydrogenation on SiO2 (001) catalytic surface using density functional theory", Iranian Journal of Chemical Engineering, 2024 Jun vol. 1, no. 1, pp.1-24, 2024.

S. Jouybar, L. Naji, Sayed Ahmad Mozaffari, S. Sarabadani Tafreshi, "In Situ Electrochemical Cobalt Doping in Perovskite-Structured Lanthanum Nickelate Thin Film Toward Energy Conversion Enhancement of Polymer Solar Cells", Acs Applied Materials and Interfaces, 2024 Jun vol. 16, no. 25, pp.32857-32873, 2024.

H. Bakhtiary, S. Sarabadani Tafreshi, M. Torkashvand, M. Abdouss, Nora H. De Leeuw, "A DFT Study of CO Hydrogenation on Graphene Oxide: Effects of Adding Mn on Fischer-Tropsch Synthesis", Catalysts, 2024 Apr vol. 14, no. 294, pp.1-18, 2024.

S. Jouybar, L. Naji, Seyed Ahmad Mozafari, S. Sarabadani Tafreshi, Nora H. De Leeuw, "Electrochemically Engineered Lanthanum Nickelate as a Promising Transparent Hole-Transport Layer for Bulk Heterojunction Polymer Solar Cells: An Experimental and DFT Study", Acs Applied Energy Materials, 2024 Feb vol. 7, no. 4, pp.1647-1665, 2024.

H. Askary, Z. Shariatinia, S. Sarabadani Tafreshi, Nora H. De Leeuw, "Remarkable hole transport properties of Spiro[fluorene-9,9?-xanthene] derivatives containing natural amino acid substituents for", Solar Energy, 2024 Jan vol. 269, no. 112308, pp.1-20, 2024.

S. Orangi, E. Kowsarie, M. Mohammadizadeh Boghrabad, S. Sarabadani Tafreshi, Seeram Ramakrishna, M. Rafieepoor Chirani, Amutha Chinnappan, Nora H De Leeuw, "Investigating the efficacy of functionalized graphene oxide with polyhedral oligomeric silsesquioxane as an effective additive in sustainable ionic liquid-based electrolytes for dye-sensitized solar cells through experimental and DFT studies", Journal of Molecular Liquids, 2024 Jan vol. 397, no. 1, pp.124057-124069, 2024.

S. Hamidi, M. Javanbakht, M.H. Mousazadeh, S. Sarabadani Tafreshi, "Forming a stable SEI layer by the synergy effect of methyl p-toluenesulfonate electrolyte additive in Li-ion batteries", Ionics, 2023 Nov vol. 30, no. 14, pp.1-15, 2023.

Maryam Jamaati, M. Torkashvand, S. Sarabadani Tafreshi, Nora H De Leeuw, "A Review of Theoretical Studies on Carbon Monoxide Hydrogenation via Fischer-Tropsch Synthesis over Transition Metals", Molecules, 2023 Sep vol. 28, no. 18, pp.6525-6586, 2023.

Samet Dimir, M. Torkashvand, S. Jouybar, Zahra Nikfarjam, Farshid Zargari, S. Sarabadani Tafreshi, Adem Tekin, "Hydrogen Storage in Trimetallic Borohydrides: a Crystal Structure Prediction and Ab Initio Molecular Dynamics Simulations Study", Journal of Physical Chemistry C, 2023 Sep vol. 127, no. 39, pp.19344-19355, 2023.

Sina Hejazi, Hamid Mehdi-pour, Charles Ogolla Otieno, Julian Mller, Sadegh Pour-ali, Majid Shahsanaei, S. Sarabadani Tafreshi, Benjamin Butz, Manuela S. Killian, Shiva Mohajernia, "Room-temperature defect-engineered titania: An efficient platform for Pt single atom decoration for photocatalytic H2 evolution", International Journal of Hydrogen Energy, 2023 Aug vol. 0, no. 0, pp.1-12, 2023.

S. Sarabadani Tafreshi, Narges Taghizade, Mahmoodreza Sharifian, S. F. K. S. Panahi, M. Torkashvand, Nora H De Leeuw, "A density functional theory study of CO2 hydrogenation on carbon-terminated TaC (111) surface", Reaction Kinetics Mechanisms and Catalysis, 2023 Jul vol. 136, no. 4, pp.1-19, 2023.

M. Torkashvand, S. Sarabadani Tafreshi, Nora H De Leeuw, "Density Functional Theory Study of the Hydrogenation of Carbon Monoxide over the Co (001) Surface: Implications for the Fischer-Tropsch Process", Catalysts, 2023 May vol. 13, no. 5, pp.837-857, 2023.

M. Mohammadizadeh Boghrabad, E. Kowsarie, Seeram Ramakrishna, S. Sarabadani Tafreshi, Mahsa Gholambargani, M. Rafieepoor Chirani, S. Orangi, Mohammad Gheibi, M. Abdouss, Amutha Chinnappan, Nora H. De Leeuw, "A novel smart framework for sustainable nanocomposite electrolytes based on ionic liquids of dye-sensitized solar cells by a covalently multifunctional graphene oxide-vinyl imidazole/4-tert-butylpyridine cobalt complex", Journal of Alloys and Compounds, 2023 Feb vol. 945, no. 1, pp.169241-169256, 2023.

M. Raeisian Asl, S. Sarabadani Tafreshi, Nora H De Leeuw, "A DFT Study of Alkaline Earth Metal-Doped FAPbI3 (111) and (100) Surfaces", Molecules, 2023 Jan vol. 28, no. 1, pp.372-396, 2023.

S. Sarabadani Tafreshi, M. Ranjbar, Maryam Jamaati, S. F. K. S. Panahi, Narges Taghizade, M. Torkashvand, Nora H De Leeuw, "Carbon dioxide hydrogenation over the carbon-terminated niobium carbide (111) surface: A Density Functional Theory study", Physical Chemistry Chemical Physics, 2022 Dec vol. 25, no. 3, pp.2498-2509, 2022.

S. Sarabadani Tafreshi, S. F. K. S. Panahi, Narges Taghizade, Maryam Jamaati, M. Ranjbar, Nora H De Leeuw, "Thermodynamic and Kinetic Study of Carbon Dioxide Hydrogenation on the Metal-Terminated Tantalum-Carbide (111) Surface: A DFT Calculation", Catalysts, 2022 Oct vol. 12, no. 10, pp.1275-1290, 2022.

S. Valizadeh, L. Naji, M. Karimi, S. Sarabadani Tafreshi, Bas Heijman, Nora H.de Leeuw, "Experimental and Density Functional Theory Studies of Laminar Double-Oxidized Graphene Oxide Nanofiltration Membranes", Chemical Engineering Research and Design, 2022 Oct vol. 188, no. 188, pp.590-606, 2022.

M. Dashti Najafi, E. Kowsarie, N. Neekzad, Seeram Ramakrishna, S. Sarabadani Tafreshi, Amutha Chinnappan, Hamid Reza Naderi, Nora H. De Leeuw, "TMP/Pd complex immobilized on graphene oxide for efficient pseudocapacitive energy storage with combined experimental and DFT study", Journal of Molecular Liquids, 2022 Aug vol. 364, no. 1, pp.120008-120023, 2022.

M. Raeisian Asl, S. F. K. S. Panahi, Maryam Jamaati, S. Sarabadani Tafreshi, "A review on theoretical studies of structural and optoelectronic properties of FA-based perovskite materials with a focus on FAPbI3", International Journal of Energy Research, 2022 May vol. n/a, no. 0, pp.1-35, 2022.

R. Aliakbari, E. Kowsarie, Hamid Reza Naderi, S. Sarabadani Tafreshi, Seeram Ramakrishna, Amutha Chinnappan, Nora H. De Leeuw, "Si-containing 3D cage-functionalized graphene oxide grafted with Ferrocene for high-performance supercapacitor application: An experimental and theoretical study", Journal of Energy Storage, 2022 Apr vol. 50, no. 1, pp.104635-104652, 2022.

H. Esmaili, E. Kowsarie, S. Sarabadani Tafreshi, Seeram Ramakrishna, Nora H. De Leeuw, M. Abdouss, "TiO2 nanoarrays modification by a novel Cobalt-heteroatom doped graphene complex for photoelectrochemical water splitting: An experimental and theoretical study", Journal of Molecular Liquids, 2022 Mar vol. 356, no. 118960, , 2022.

S. Sarabadani Tafreshi, M. Ranjbar, Narges Taghizade, S. F. K. S. Panahi, Maryam Jamaati, Nora H. De Leeuw, "A First-Principles Study of CO2 Hydrogenation on a Niobium-Terminated NbC (111) Surface", Chemphyschem, 2022 Jan vol. 23, no. 6, pp.781-790, 2022.

M. Dashti Najafi, E. Kowsarie, Hamid Reza Naderi, S. Sarabadani Tafreshi, Amutha Chinnappan, Seeram Ramakrishna, Nora H. De Leeuw, Ali Ehsani, "High-performance symmetric supercapacitor based on new functionalized graphene oxide composites with pyrimidine nucleotide and nucleoside", Journal of Molecular Liquids, 2021 Dec vol. 348, no. 1, pp.118381-118394, 2021.

Soheil Abdpour, E. Kowsarie, Behrouz Bazri, M.R. Alavi Moghaddam, S. Sarabadani Tafreshi, Nora H. De Leeuw, Ilka Simon, Laura Schmolke, Dennis Dietrich, Seeram Ramakrishna, Christoph Janiak, "Amino-functionalized MIL-101(Cr) photodegradation enhancement by Sulfur-enriched copper sulfide nanoparticles: An experimental and DFT study", Journal of Molecular Liquids, 2020 Sep vol. 319, no. 0, pp.114341-114355, 2020.

Hamid Mehdipoor, Brendan A. Smith, Ali T. Rezakhani, S. Sarabadani Tafreshi, Nora H. De Leeuw, Oleg V. Prezhdo, Alireza Z. Moshfegh, Alexey V. Akimov, "Dependence of electron transfer dynamics on the number of graphene layers in ?-stacked 2D materials: insights from ab initio nonadiabatic molecular dynamics", Physical Chemistry Chemical Physics, 2019 Oct vol. 41, no. 21, pp.23198-23208, 2019.

S. Sarabadani Tafreshi, Alireza Z. Moshfegh, Nora H. De Leeuw, "Mechanism of Photocatalytic Reduction of CO2 by Ag3PO4(111)/g-C3N4 Nanocomposite: A First-Principles Study", Journal of Physical Chemistry C, 2019 Aug vol. 123, no. 36, pp.22191-22201, 2019.

S. Sarabadani Tafreshi, Alberto Roldan, Nora H. De Leeuw, "Micro-kinetic simulations of the catalytic decomposition of hydrazine on the Cu(111) surface", Faraday Discussions, 2016 Oct vol. 197, no. 1, pp.41-57, 2016.

S. Sarabadani Tafreshi, Alberto Roldan, Nora H. De Leeuw, "Density functional theory calculations of the hydrazine decomposition mechanism on the planar and stepped Cu (111) surface", Physical Chemistry Chemical Physics, 2015 Jul vol. 17, no. 1, pp.21533-21546, 2015.

S. Sarabadani Tafreshi, Alberto Roldan, Nora H. De Leeuw, "Hydrazine network on Cu(111) surface: A Density Functional Theory approach", Surface Science, 2015 Apr vol. 637, no. 1, pp.140-148, 2015.

S. Sarabadani Tafreshi, Alberto Roldan, Nora H. De Leeuw, "Density functional theory study of the adsorption of hydrazine on the perfect and defective (100), (110) and (111) surfaces", Journal of Physical Chemistry C, 2014 Oct vol. 118, no. 45, pp.26103-26114, 2014.

S. Sarabadani Tafreshi, Alberto Roldan, Nelson Y. Dzade, Nora H. De Leeuw, "Adsorption of hydrazine on the perfect and defective copper (111) surface: A dispersion-corrected DFT study", Surface Science, 2013 Dec vol. 622, no. 1, pp.1-8, 2013.

Conference Papers

S. Toloei Goshchi, S. Sarabadani Tafreshi, M. Torkashvand, "Density functional theory calculations on carbon dioxide hydrogenation based on titanium dioxide,", The National Congress of Chemistry and Nanochemistry from Research to National Development, May 2025.

H. Bakhtiary, S. Sarabadani Tafreshi, M. Abdouss, "Investigating the Effect of Mn Addition on Fischer-Tropsch Synthesis during CO2 Hydrogenation on Graphene Oxide using DFT,", 22nd Iranian Chemistry Congress, May 2024.

M. Ehsani Nasab, S. Sarabadani Tafreshi, "Density functional theory study of the structural, electronic and optical properties of the stannate perovskite oxides, ASnO3 (A = alkaline and alkaline earth elements),", 22nd Iranian Chemistry Congress, May 2024.

M. Torkashvand, S. Sarabadani Tafreshi, Nora H De Leeuw, "A first-principle study of carbon monoxide hydrogenation on cobalt (001) surface,", 22nd Iranian Inorganic Chemistry Conference, Aug 2023.

R. Maryam, S. Sarabadani Tafreshi, Nora H De Leeuw, "Less-lead FAPbI3 (100) surfaces, a theoretical study,", 22nd, Aug 2023.

M. Kakavand, S. Sarabadani Tafreshi, M. Torkashvand, N. Mirzaei Darmarani, M. Abdouss, "DFT study on the hydrogenation of carbon monoxide on a SiO2-based catalytic surface,", 22nd Iranian Inorganic Chemistry Conference, Aug 2023.

S. Sarabadani Tafreshi, "Computational Chemistry Laboratory Collaborations with Nora H. de Leeuw: CO2 Conversion,", From Minerals to Materials: Experimental & Computational Chemistry Approaches, Jun 2023.

S. Jouybar, L. Naji, S. Sarabadani Tafreshi, "A comparative study of experimental (optical and electrochemical) and computational band gap for LaNiO3 perovskite oxide,", Fifth International Conference on Technology Development in Chemical Engineering, Mar 2022.

S. Sarabadani Tafreshi, Alireza Z. Moshfegh, Nora H De Leeuw, "Density Functional Theory Calculations of CO2 Reduction Mechanism on Hybrid Photocatalyst Under Visible Light,", 22nd Iranian Physical Chemistry Conference, Aug 2019.

Taught Courses

Course title

Description

Headlines

Date

General Chemistry (I)

4051

Quantum Mechanics

4051

General Chemistry (I)

4051

Seminar

4051

General Chemistry (I)

4051

STARISTICAL THERMODYNAMIC

4042

Computational Chemistry

4042

Physical Chemistry of Chemical Engineering

4042

General Chemistry (I)

4042

General Chemistry (I)

4041

Advanced Physical Chemistry

4041

Quantum Mechanics

4041

Seminar

4041

General Chemistry (I)

4032

STARISTICAL THERMODYNAMIC

4032

Computational Chemistry

4032

Physical Chemistry of Chemical Engineering

4032