1
D. Houshmand, F. Rashidi, , M. Hajilari, "Enhancement of CO2 capture in post combustion process using actived carbon modified by amino acids", Scientific Reports, 2026 Apr
vol. ,
no. 10569,
pp.21-30,
2026.
2
, "Application of Fluoropolymer Nanocomposite Membranes for Gas Separation", Nanoscale and Advanced Materials (Nsam), 2025 Dec
vol. 2,
no. 4,
pp.321-344,
2025.
3
S. Almusawi, F. Rashidi, "Novel insights into electrical double layers in carbonate reservoirs under low-salinity water injection using molecular dynamics simulation", Scientific Reports, 2025 Aug
vol. 15,
no. 1,
pp.1-16,
2025.
4
H. Khalife, M. Rezaei, "Durable superhydrophobic PTFE-rich/Acrylic rGO Loaded Self-lubricating Coating to Advance Wear and Long-time Corrosion: Experimental studies and molecular dynamics simulation of friction and corrosive agents penetration", Colloids and Surfaces A-Physicochemical and Engineering Aspects, 2025 Feb
vol. 713,
no. 136518,
pp.1-16,
2025.
5
S.A. Nabavi Hamedani, , K. Dehghani, "Photothermal high-entropy materials: A review", Sustainable Materials and Technologies, 2025 Feb
vol. 43,
no. 1,
pp.1-39,
2025.
6
K. Karami, , K. Dehghani, M. Hemmati Saznaghi, Reza Riahifar, "Using Spinel (CrNiFeMnZn)3O4 Nanoparticles HEOs As Free Cobalt Anode in Ion-Lithium Batteries", Journal of Energy Storage, 2024 Sep
vol. 101,
no. 113823,
pp.1-9,
2024.
7
A. Gholizadeh, , R. Halladj, "Assessing the interaction between dodecylphosphocholine and dodecylmaltoside mixed micelles as drug carriers with lipid membrane: A coarse-grained molecular dynamics simulation", Acs Omega, 2024 Sep
vol. 39,
no. 9,
pp.40433-40445,
2024.
8
Saeid Sinehbaghizadeh, Agus Saptoro, , Amir H Mohammadi, "Understanding the influences of different associated gas impurities and the kiinetic modelling of biogas hydrate formation at the molecular scale", Energy, 2023 Nov
vol. 282,
no. 128893,
pp.1-9,
2023.
9
Z. Samadi, , F. Rashidi, B. Ghalami Choobar, H. Modarress, "Chain length dependence of structural and transport properties of single lithium-ion conducting polymer electrolytes: A molecular dynamics simulation study", Solid State Ionics, 2023 Oct
vol. 398,
no. 116256,
pp.1-11,
2023.
10
Saeid Sinehbaghizadeh, Agus Saptoro, , Amir Mohammadi, "Molecular dynamics simulations of the stability and dissociation of structure-H clathrate hydrates in the presence of different amino acids, gas species and sH hydrate formers", Energy and Fuels, 2023 Jul
vol. 37,
no. 14,
pp.10550-10566,
2023.
11
Saeid Sinehbaghizadeh, Aqus Saptoro, , Parisa Naeiji, Angnes Ngieng Tze Tiong, Ami H. Mohammadi, "A comprehensive review on molecular dynamics simulation studies of phenomena and characteristics associated with clathrate hydrates systems", Fuel, 2023 Apr
vol. 338,
no. 127201,
pp.1-38,
2023.
12
Azadeh Kordzadeh, Mahdi Zarif, "Molecular dynamics insight of interaction between the functionalized-carbon nanotube and cancerous cell membrane in doxorubicin delivery", Computer Methods and Programs In Biomedicine, 2022 Dec
vol. 230,
no. 107332,
pp.1-10,
2022.
13
M. Molashahi, H. Modarress, B. Nasernejad, , B. Ghalami Choobar, "Structural and Transport Properties of Novel High-Transference Number Electrolytes Based on Perfluoropolyether-block-Poly(ethylene oxide) for Application in Lithium-Ion Batteries: A Molecular Dynamics Simulation Study", Macromolecules, 2022 Nov
vol. 55,
no. 23,
pp.10556-10575,
2022.
14
Saeid Sinehbaghizadeh, Agus Saptoro, , Angnes Ngieng Tze Tiong, Amir H. Mohammadi, "Molecular Dynamics Simulation Studies on the Stability and Dissociation of Clathrate Hydrates of Single and Double Greenhouse Gases", Energy and Fuels, 2022 Jul
vol. 36,
no. 15,
pp.8323-8339,
2022.
15
S. Kavyani Baghbaderani, , Mahdi Zarif, "Effect of temperature, pH, and terminal groups on structural properties of carbon nanotube-dendrimer composites: A coarse-grained molecular dynamics simulation study", Journal of Molecular Liquids, 2022 Jul
vol. 363,
no. 119825,
,
2022.
16
A. Abbasi, , B. Dabir, "CellSys: An open-source tool for building initial structures for bio-membranes and drug-delivery systems", Journal of Computational Chemistry, 2021 Dec
vol. 43,
no. 5,
pp.331-339,
2021.
17
T. Arabian, , R. Halladj, "Molecular dynamics simulation study of doxorubicin adsorption on functionalized carbon nanotubes with folic acid and tryptophan", Scientific Reports, 2021 Dec
vol. 11,
no. 24210,
pp.1-11,
2021.
18
P. Khoshbakht Marvi, , R. Halladj, "Molecular Dynamics Assessment of Doxorubicin Adsorption on Surface-Modified Boron Nitride Nanotubes (BNNTs)", Journal of Physical Chemistry B, 2021 Nov
vol. 125,
no. 48,
pp.13168-13180,
2021.
19
H.R. Mahdipoor, Ensieh Ganji Babakhani, R. Halladj, Jafar Sadeghzadeh Ahari, "Post-combustion CO2 capture using nontoxic iron-based amino-MIL-101(Fe)", Inorganic Chemistry Communications, 2021 Sep
vol. 133,
no. 0,
pp.108950-108953,
2021.
20
H.R. Mahdipoor, R. Halladj, Ensieh Ganji Babakhani, , Jafar Sadeghzadeh Ahari, "Adsorption of CO2, N2 and CH4 on a Fe-based metal organic framework, MIL-101(Fe)-NH2", Colloids and Surfaces A-Physicochemical and Engineering Aspects, 2021 Jun
vol. 619,
no. 0,
pp.126554-126563,
2021.
21
B. Ghalami Choobar, H. Modarress, R. Halladj, "Electrodeposition of lithium metal on lithium anode surface, a simulation study by: Kinetic Monte Carlo-embedded atom method", Computational Materials Science, 2021 May
vol. 192,
no. 110343,
pp.1-12,
2021.
22
H.R. Mahdipoor, R. Halladj, Ensieh Ganji Babakhani, , Jafar Sadeghzadeh Ahari, "Synthesis, characterization, and CO2 adsorption properties of metal organic framework Fe-BDC", Rsc Advances, 2021 Jan
vol. 11,
no. 0,
pp.5192-5203,
2021.
23
H. Haghkhah, B. Ghalami Choobar, "Effect of salt concentration on properties of mixed carbonate-based electrolyte for Li-ion batteries: a molecular dynamics simulation study", Journal of Molecular Modeling, 2020 Aug
vol. 26,
no. 8,
pp.1-15,
2020.
24
Mahdi Zarif, "TiO2 nano-particle effect on the chemical and physical properties of Ni-P-TiO2 nanocomposite electroless coatings", Journal of Nanostructures, 2020 Apr
vol. 10,
no. 2,
pp.415-423,
2020.
25
E. Ghasemnejad Afshar, , Mahdi Zarif, H. Modarress, "Effect of side branch on gas separation performance of triptycene based PIM membrane: A molecular simulation study", Polymer Testing, 2020 Jan
vol. 83,
no. 0,
pp.1-12,
2020.
26
A. Lanjan, B. Ghalami Choobar, "Promoting lithium-ion battery performance by application of crystalline cathodes Li x Mn1?z Fe z PO4", Journal of Solid State Electrochemistry, 2019 Dec
vol. 24,
no. 1,
pp.157-171,
2019.
27
A. Lanjan, B. Ghalami Choobar, "First principle study on the application of crystalline cathodes Li2Mn0. 5TM0. 5O3 for promoting the performance of lithium-ion batteries", Computational Materials Science, 2019 Nov
vol. 173,
no. 0,
pp.1-7,
2019.
28
B. Ghalami Choobar, H. Modarress, R. Halladj, "Multiscale Investigation on Electrolyte Systems of [(Solvent + Additive) + LiPF6] for Application in Lithium-Ion Batteries", Journal of Physical Chemistry C, 2019 Aug
vol. 123,
no. 0,
pp.21913-21930,
2019.
29
A. Kordzadeh, , Mahdi Zarif, H. Modarress, "Adsorption and encapsulation of the drug doxorubicin on covalent functionalized carbon nanotubes: A scrutinized study by using molecular dynamics simulation and quantum mechanics calculation", Journal of Molecular Graphics and Modelling, 2018 Dec
vol. 88,
no. 0,
pp.11-22,
2018.
30
S. Kavyani Baghbaderani, M. Dadvar, H. Modarress, "Molecular Perspective Mechanism for Drug Loading on Carbon nanotube-Dendrimer: A Coarse grained Molecular Dynamics Study", Journal of Physical Chemistry B, 2018 Aug
vol. 122,
no. 33,
pp.7956-7969,
2018.
31
A. Yousefpour Shirsavar, , F. Goharpey, H. Modarress, "Effect of drug amlodipine on the charged lipid bilayer cell membranes DMPS and DMPS+ DMPC: a molecular dynamics simulation study", European Biophysics Journal With Biophysics Letters, 2018 Jul
vol. 47,
no. 8,
pp.939-950,
2018.
32
A. Yousefpour Shirsavar, H. Modarress, F. Goharpey, "Interaction of drugs amlodipine and paroxetine with the metabolizing enzyme CYP2B4: a molecular dynamics simulation study", Journal of Molecular Modeling, 2018 Feb
vol. 24,
no. 0,
pp.67-77,
2018.
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