Amirkabir University of Technology

HOSSEINI NEJAD SABET SEYEDE PARDIS ، Sarabadani Tafreshi Saeedeh ، TORKASHVAND MOSTAFA, "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.

TORKASHVAND MOSTAFA ، Sarabadani Tafreshi Saeedeh ، Cocchi Caterina ، Kumar Surender, "Janus MoSSe/WSSe Heterobilayers as Selective Photocatalysts for Water Splitting", Nanoscale, 2026 Jun vol. 0, no. 0, pp.1-9, 2026.

KHAIRY SAMIRA ، Sarabadani Tafreshi Saeedeh ، MARYAM RAEISIANASL, "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.

Torkashvand Mostafa ، Sarabadani Tafreshi Saeedeh, "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.

RAHMANI ALI ، KARGARI ALI ، Sarabadani Tafreshi Saeedeh, "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.

PARTOO MASOME ، Sarabadani Tafreshi Saeedeh ، de leeuw nora, "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.

HOSSEINPOURROKNI MOHSEN ، ZEIGHAMI NILOOFAR ، KOWSARIE ELAHE ، Mahdi Pourfath ، Sarabadani Tafreshi Saeedeh ، Nora H de Leeuw ، FARAMARZ MOHMMAD ARIF, "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.

EHSANI NASAB MAHDI ، Sarabadani Tafreshi Saeedeh ، JOUYBAR SHIRZAD ، NAJI LAILA, "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.

DAVOUDABDOLLAH MEHRNAZ ، KOWSARIE ELAHE ، MOHAMMADIZADEH BOGHRABAD MOHAMMAD ، Sarabadani Tafreshi Saeedeh ، RAFIEEPOOR CHIRANI MAHBOOBEH ، 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.

MARYAM RAEISIANASL ، JOUYBAR SHIRZAD ، Sarabadani Tafreshi Saeedeh ، NAJI LAILA, "Exploring the key features for enhanced SrTiO3 functionality: A comprehensive overview", Materials Today Sustainability, 2025 Jan vol. 29, no. 1, pp.101072-101099, 2025.

ASKARY HOSEIN ، SHARIATINIA ZAHRA ، Sarabadani Tafreshi Saeedeh ، 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.

JOUYBAR SHIRZAD ، NAJI LAILA ، Sarabadani Tafreshi Saeedeh ، 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.

Hamid Mehdipour ، Peter Kratzer ، Sarabadani Tafreshi Saeedeh ، 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.

JOUYBAR SHIRZAD ، NAJI LAILA ، Sarabadani Tafreshi Saeedeh ، 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.

JOUYBAR SHIRZAD ، NAJI LAILA ، Sayed Ahmad Mozaffari ، Sarabadani Tafreshi Saeedeh, "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.

KAKAVAND MONIREH ، Sarabadani Tafreshi Saeedeh ، TORKASHVAND MOSTAFA ، ABDOUSS MAJID, "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.

BAKHTIARY HANIEH ، Sarabadani Tafreshi Saeedeh ، TORKASHVAND MOSTAFA ، ABDOUSS MAJID ، 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.

JOUYBAR SHIRZAD ، NAJI LAILA ، Seyed Ahmad Mozafari ، Sarabadani Tafreshi Saeedeh ، 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.

ASKARY HOSEIN ، SHARIATINIA ZAHRA ، Sarabadani Tafreshi Saeedeh ، 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.

ORANGI SHIVA ، KOWSARIE ELAHE ، MOHAMMADIZADEH BOGHRABAD MOHAMMAD ، Sarabadani Tafreshi Saeedeh ، Seeram Ramakrishna ، RAFIEEPOOR CHIRANI MAHBOOBEH ، 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.

HAMIDI SUSAN ، Javanbakht Mehran ، Mousazadeh Mohammad Hassan ، Sarabadani Tafreshi Saeedeh, "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 ، TORKASHVAND MOSTAFA ، Sarabadani Tafreshi Saeedeh ، 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 ، TORKASHVAND MOSTAFA ، JOUYBAR SHIRZAD ، Zahra Nikfarjam ، Farshid Zargari ، Sarabadani Tafreshi Saeedeh ، 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 ، Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، Narges Taghizade ، Mahmoodreza Sharifian ، S. F. K. S. Panahi ، TORKASHVAND MOSTAFA ، 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.

TORKASHVAND MOSTAFA ، Sarabadani Tafreshi Saeedeh ، 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.

MOHAMMADIZADEH BOGHRABAD MOHAMMAD ، KOWSARIE ELAHE ، Seeram Ramakrishna ، Sarabadani Tafreshi Saeedeh ، mahsa gholambargani ، RAFIEEPOOR CHIRANI MAHBOOBEH ، ORANGI SHIVA ، Mohammad Gheibi ، ABDOUSS MAJID ، 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.

RAEISIAN ASL MARYAM ، Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، RANJBAR MAHKAME ، Maryam Jamaati ، S. F. K. S. Panahi ، Narges Taghizade ، TORKASHVAND MOSTAFA ، 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.

VALIZADEH SOLMAZ ، NAJI LAILA ، KARIMI MOHAMMAD ، Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، S. F. K. S. Panahi ، Narges Taghizade ، Maryam Jamaati ، RANJBAR MAHKAME ، 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.

DASHTI NAJAFI MOHAMMAD ، KOWSARIE ELAHE ، NEEKZAD NARIMAN ، Seeram Ramakrishna ، Sarabadani Tafreshi Saeedeh ، 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.

RAEISIAN ASL MARYAM ، S. F. K. S. Panahi ، Maryam Jamaati ، Sarabadani Tafreshi Saeedeh, "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.

ALIAKBARI RAOUF ، KOWSARIE ELAHE ، Hamid Reza Naderi ، Sarabadani Tafreshi Saeedeh ، 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.

ESMAILI HAMED ، KOWSARIE ELAHE ، Sarabadani Tafreshi Saeedeh ، Seeram Ramakrishna ، Nora H. de Leeuw ، ABDOUSS MAJID, "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.

Sarabadani Tafreshi Saeedeh ، RANJBAR MAHKAME ، 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.

DASHTI NAJAFI MOHAMMAD ، KOWSARIE ELAHE ، Hamid Reza Naderi ، Sarabadani Tafreshi Saeedeh ، 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 ، KOWSARIE ELAHE ، Behrouz Bazri ، ALAVI MOGHADDAM MOHAMMAD REZA ، Sarabadani Tafreshi Saeedeh ، 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 ، Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، 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.

Sarabadani Tafreshi Saeedeh ، 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.

TOLOEI GOSHCHI SAJJAD ، Sarabadani Tafreshi Saeedeh ، TORKASHVAND MOSTAFA, "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.

BAKHTIARY HANIEH ، Sarabadani Tafreshi Saeedeh ، ABDOUSS MAJID, "Investigating the Effect of Mn Addition on Fischer-Tropsch Synthesis during CO2 Hydrogenation on Graphene Oxide using DFT,", 22nd Iranian Chemistry Congress, May 2024.

EHSANI NASAB MAHDI ، Sarabadani Tafreshi Saeedeh, "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.

TORKASHVAND MOSTAFA ، Sarabadani Tafreshi Saeedeh ، Nora H de Leeuw, "A first-principle study of carbon monoxide hydrogenation on cobalt (001) surface,", 22nd Iranian Inorganic Chemistry Conference, Aug 2023.

KAKAVAND MONIREH ، Sarabadani Tafreshi Saeedeh ، TORKASHVAND MOSTAFA ، MIRZAEI DARMARANI NASER ، ABDOUSS MAJID, "DFT study on the hydrogenation of carbon monoxide on a SiO2-based catalytic surface,", 22nd Iranian Inorganic Chemistry Conference, Aug 2023.

MARYAM RAEISIANASL ، Sarabadani Tafreshi Saeedeh ، Nora H de Leeuw, "Less-lead FAPbI3 (100) surfaces, a theoretical study,", 22nd, Aug 2023.

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

JOUYBAR SHIRZAD ، NAJI LAILA ، Sarabadani Tafreshi Saeedeh, "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.

Sarabadani Tafreshi Saeedeh ، 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.