سعیده سرآبادانی تفرشی - دانشگاه صنعتی امیرکبیر

بررسی محاسباتی تاثیر حضور فلزات بر روی فعالیت کاتالیستی سطح 101کربید کبالت (Co2C) در جهت فعال شدن و هیدروژناسیون کربن مونوکسید از طریق سنتز فیشر-تروپش با استفاده از نظریه تابعی چگالی

نونا محمدی سراسیا

فروردین 1404

بررسی محاسباتی تاثیر حضور فلزات برروی فعالیت کاتالیستی سطوح مختلف کبالت در جهت فعال شدن و هیدروژناسیون کربن مونوکسید از طریق سنتز فیشر-تروپس با استفاده از نظریه تابع چگالی

محمد کوچکی ویه ئی

فروردین 1404

بررسی محاسباتی تاثیر حضور فلزات بر روی فعالیت کاتالیستی سطوح مختلف کربید کبالت (Co3C) در جهت فعال شدن و هیدروژناسیون کربن مونوکسید از طریق سنتز فیشر تروپش با استفاده از نظریه تابعی چگالی .

محمد عیدی برندق

اسفند 1403

محاسبات نظریه تابعی چگالی بر روی هیدروژناسیون کربن دی اکسید در حضور کاتالیست های فلزی برپایه تیتانیوم دی اکسید

سجاد طلوعی قوشچی

شهریور 1403

بررسی ویژگی های ساختاری الکترونی و نوری ترکیبات پروسکایت اکسیدی بر پایه ی نیکل ANiO3 A عناصر قلیایی و قلیایی خاک با استفاده از نظریه تابعی چگالی

سیده پردیس حسینی نژادثابت

اردیبهشت 1403

بررسی محاسباتی ویژگیهای ساختاری، الکترونی و نوری ترکیبات پروسکایت اکسیدی بر پایه منگنز ( عناصر قلیایی و قلیایی خاکی:A) Amno3، با استفاده از نظریه تابعی چگالی

سیدمحمدرضا نجیبی
استاد راهنمای دیگر: محمدحسن موسی زاده

دی 1402

بررسی ویژگیهای ساختاری ' الکترونی و نوری ترکیبات پروسکایت اکسیدی بر پایه ی قلع ASnO3 (A= عناصر قلیایی و قلیایی خاکی ) با استفاده از نظریه تابعی چگالی

مهدی احسانی نسب

مهر 1402

بررسی محاسباتی هیدروژناسیون دی اکسید کربن برروی سطوح دوبعدی نیترید اسکاندیم با استفاده از نظریه ی تابعی چگالی

معصومه پرتو

اسفند 1401

بررسی محاسباتی هیدروژناسیون کربن مونوکسید رویسطح کاتالیست آلفا - کوارتز بااستفاده از نظریه تابع چگالی

منیره سادات کاکاوند و مجید عبدوس
استاد راهنمای دیگر:

اسفند 1401

بررسی محاسباتی هیدروژناسیون مونوکسید کربن توسط مکانیزم فیشر تروپس در حضور کاتالیستهایی با پایه ی گرافن اکساید با استفاده از نطریه تابعی چگالی

حانیه بختیاری
استاد راهنمای دیگر: مجید عبدوس

مهر 1401

محاسبات نظریه تابعی چگالی بر روی هیدروژناسیون کربن مونوکسید از طریق سنتز فیشر-تروپش در حضور کاتالیست کبالت

مصطفی ترکاشوند

شهریور 1401

بررسی محاسباتی کاربرد فسفرین به عنوان حامل دارویی برای انتقال داروهای شیمی درمانی با استفاده از نظریه تابعیت چگالی

سمیرا خیری

خرداد 1401

بررسی محاسباتی عوامل موثر در بهبود عملکرد سلول های خورشیدی پروسکایتی با استفاده از نظریه ی تابعی چگالی

مریم رئیسیان اصل

مهر 1400

بررسی محاسباتی واکنش پذیری دی اکسید کربن برروی سطوح کربید عناصر واسطه با استفاده از نطریه ی تابعی چگالی

مهکامه رنجبرماجلانی

اردیبهشت 1400

مقالات مجلات

M. Torkashvand, S. Sarabadani Tafreshi, C. Cocchi, S. Kumar, "Janus MoSSe/WSSe Heterobilayers as Selective Photocatalysts for Water Splitting", Nanoscale, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, 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, vol. 622, no. 1, pp.1-8, 2013.

مقالات همایش‌ها

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.

دروس ارائه شده

عنوان درس

توصیف درس

سرفصل ها

دوره درسی

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