1
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,
vol. 34,
no. ,
pp.101334-101346,
2026.
2
TORKASHVAND MOSTAFA ، Sarabadani Tafreshi Saeedeh ، Cocchi Caterina ، Kumar Surender,
"Janus MoSSe/WSSe Heterobilayers as Selective Photocatalysts for Water Splitting",
Nanoscale,
vol. 0,
no. 0,
pp.1-9,
2026.
3
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,
vol. 27,
no. ,
pp.103441-103462,
2026.
4
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,
vol. 85,
no. ,
pp.108708-108720,
2026.
5
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,
vol. 1,
no. ,
pp.1-24,
2026.
6
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,
vol. 384,
no. ,
pp.20240472-20240490,
2025.
7
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,
vol. 706,
no. ,
pp.163569-,
2025.
8
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,
vol. 344,
no. ,
pp.131085-131103,
2025.
9
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,
vol. 51,
no. ,
pp.2105-2126,
2025.
10
MARYAM RAEISIANASL ، JOUYBAR SHIRZAD ، Sarabadani Tafreshi Saeedeh ، NAJI LAILA,
"Exploring the key features for enhanced SrTiO3 functionality: A comprehensive overview",
Materials Today Sustainability,
vol. 29,
no. 1,
pp.101072-101099,
2025.
11
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,
vol. 169,
no. 113103,
pp.1-17,
2024.
12
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,
vol. 128,
no. 37,
pp.15298-15318,
2024.
13
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,
vol. 15,
no. 31,
pp.7878-7884,
2024.
14
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,
vol. 29,
no. 14,
pp.3355-3380,
2024.
15
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,
vol. 16,
no. 25,
pp.32857-32873,
2024.
16
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,
vol. 1,
no. 1,
pp.1-24,
2024.
17
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,
vol. 14,
no. 294,
pp.1-18,
2024.
18
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,
vol. 7,
no. 4,
pp.1647-1665,
2024.
19
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,
vol. 269,
no. 112308,
pp.1-20,
2024.
20
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,
vol. 397,
no. 1,
pp.124057-124069,
2024.
21
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,
vol. 30,
no. 14,
pp.1-15,
2023.
22
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,
vol. 28,
no. 18,
pp.6525-6586,
2023.
23
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,
vol. 127,
no. 39,
pp.19344-19355,
2023.
24
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,
vol. 0,
no. 0,
pp.1-12,
2023.
25
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,
vol. 136,
no. 4,
pp.1-19,
2023.
26
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,
vol. 13,
no. 5,
pp.837-857,
2023.
27
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,
vol. 945,
no. 1,
pp.169241-169256,
2023.
28
RAEISIAN ASL MARYAM ، Sarabadani Tafreshi Saeedeh ، 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.
29
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,
vol. 25,
no. 3,
pp.2498-2509,
2022.
30
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,
vol. 188,
no. 188,
pp.590-606,
2022.
31
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,
vol. 12,
no. 10,
pp.1275-1290,
2022.
32
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,
vol. 364,
no. 1,
pp.120008-120023,
2022.
33
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,
vol. n/a,
no. 0,
pp.1-35,
2022.
34
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,
vol. 50,
no. 1,
pp.104635-104652,
2022.
35
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,
vol. 356,
no. 118960,
,
2022.
36
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,
vol. 23,
no. 6,
pp.781-790,
2022.
37
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,
vol. 348,
no. 1,
pp.118381-118394,
2021.
38
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,
vol. 319,
no. 0,
pp.114341-114355,
2020.
39
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,
vol. 41,
no. 21,
pp.23198-23208,
2019.
40
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,
vol. 123,
no. 36,
pp.22191-22201,
2019.
41
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,
vol. 197,
no. 1,
pp.41-57,
2016.
42
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,
vol. 17,
no. 1,
pp.21533-21546,
2015.
43
Sarabadani Tafreshi Saeedeh ، 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.
44
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,
vol. 118,
no. 45,
pp.26103-26114,
2014.
45
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,
vol. 622,
no. 1,
pp.1-8,
2013.