Seifollah Jalili

Journal Paper

1. "Selective Targeting of SARS-CoV-2 Mpro with Novel Ebsulfur-Based Compounds: A Computational Drug Discovery Approach Combining Molecular Dynamics and DFT Simulations"
   Seifollah Jalili, Seyed Mohammad Hossein Rahmati, Atena Pakzadiyan
   Journal of Computational Biophysics and Chemistry, Vol. 25, pp.511-542, 2026
2. "Unveiling the hydrogen evolution activity of graphdiyne-borophene hetero-bilayers through density functional theory"
   Faezeh Taravat, Seifollah Jalili
   MOLECULAR PHYSICS, pp.1-16, 2026
3. "Enhancing the electronic and optical properties of GaN nanosheets through hydrogenation and halogenation: A DFT study"
   Seifollah Jalili, Tara Ashouri, Atena Pakzadiyan, Mohammad Ghasem Mahjani
   Computational and Theoretical Chemistry, Vol. 1250, pp.115277-115287, 2025
4. "Evaluation of Designed Peptide Inhibitors in Destabilization of A?42 Protofibrils: A Molecular Dynamics Study"
   Elham Zarourati, Seifollah Jalili
   Physical Chemistry Research, Vol. 12, pp.991-1004, 2024
5. "Theoretical investigation of structural and electronic properties and water splitting electrocatalytic performance of TM-decorated (TM = Mn, Fe, Co, and Ni) biphenylene monolayers"
   Seifollah Jalili, Faezeh Taravat, Atena Pakzadiyan
   STRUCTURAL CHEMISTRY, 2024
6. "Tensile strain as an efficient way to tune transport properties of Graphdiyne/Borophene hetero-bilayers; a first principle investigation"
   Seifollah Jalili, Atena Pakzadiyan
   COMPUTATIONAL MATERIALS SCIENCE, Vol. 224, pp.1-9, 2023
7. "Investigation of structural, electronic and thermoelectric properties of two-dimensional graphdiyne\/borophene monolayers and hetero-bilayers"
   Seifollah Jalili, Atena Pakzadiyan
   JOURNAL OF PHYSICS-CONDENSED MATTER, Vol. 34, pp.1-10, 2022
8. "Computational Modeling of the Effect of Trifluoroethanol on the Conformation of a-Synuclein Peptide"
   Atena Pakzadiyan, Seifollah Jalili
   Journal of Computational Biophysics and Chemistry, Vol. 21, pp.695-707, 2022
9. "Design of peptide-based foldamers for inhibiting the Hdm2-p53 interaction using backbone modification: a molecular dynamics study"
   Elham Zarourati, Seifollah Jalili
   Journal of the Iranian Chemical Society JICS, Vol. 19, pp.4555-4568, 2022
10. "Electrolyte adsorption in graphene and hexagonal boron nitride nanochannels"
    Nasim Anousheh, Azar Shamloo, Seifollah Jalili, Jack A. Tuszynski
    JOURNAL OF MOLECULAR LIQUIDS, Vol. 367, pp.1-14, 2022
11. "Amino acids adsorption onto the (111) surface of cubic zirconia: a density functional theory study"
    Seifollah Jalili, Mohammad Keshavarz
    Journal of the Iranian Chemical Society JICS, Vol. 18, pp.2801-2806, 2021
12. "Zirconia (1 1 0) surface adsorption behavior - A density functional theory study"
    Seifollah Jalili, Mohammad Keshavarz
    Computational and Theoretical Chemistry, Vol. 1173, 2020
13. "Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes"
    Fatemeh Hooshmand, R. Friedman, Seifollah Jalili, Jeremy Schofield
    JOURNAL OF MOLECULAR MODELING, Vol. 26, pp.1-10, 2020
14. "How intrinsic nuclear nonadiabaticity affects molecular structure electronic density and conformational stability Insights from the multicomponent DFT calculations of Mu/H isotopologues"
    Mohammad Goli, Seifollah Jalili
    INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY, Vol. 118, 2018
15. "Water transport and desalination through double-layer graphyne membranes"
    Mojdeh Akhavan, Jeremy Schofield, Seifollah Jalili
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 20, pp.13607-13615, 2018
16. "Salt-induced effects on natural and inverse DPPC lipid membranes Molecular dynamics simulation"
    Seyed Mojtaba Rezaei Sani, Mojdeh Akhavan, Seifollah Jalili
    BIOPHYSICAL CHEMISTRY, Vol. 239, pp.7-15, 2018
17. "Anesthetics mechanism on a DMPC lipid membrane model Insights from molecular dynamics simulations"
    Marzieh Saeedimasine, Alexander P. Lyubartsev, Seifollah Jalili
    BIOPHYSICAL CHEMISTRY, Vol. 226, pp.1-13, 2017
18. "K1.33Mn8O16 as an electrocatalyst and a cathode"
    Seifollah Jalili, Elham Moharramzadeh Goliaei, Jeremy Schofield
    JOURNAL OF SOLID STATE CHEMISTRY, Vol. 246, pp.388-398, 2017
19. "Structural defects influence on the conductance of strained zigzag graphene nanoribbon"
    Maryam Soleimani, Seifollah Jalili, Farzad Mahfouzi
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS and NANOSTRUCTURES, Vol. 93, pp.216-223, 2017
20. "Silver cluster supported on nitrogen-doped graphene as an electrocatalyst with high activity and stability for oxygen reduction reaction"
    Seifollah Jalili, Elham Moharramzadeh Goliaei, Jeremy Schofield
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol. 42, pp.14522-14533, 2017
21. "Spin-orbit torque-driven magnetization switching in 2D-topological insulator heterostructure"
    Maryam Soleimani, Seifollah Jalili, F Mahfouzi, N. Kioussis
    EPL, Vol. 117, 2017
22. "Study of Electronic and Magnetic Properties of (Fe2O3)n Clusters Using Density Functional Theory"
    Sholeh Alaei, Seifollah Jalili, Sakir Erkoc
    QUANTUM MATTER, Vol. 5, pp.607-611, 2016
23. "Study of procaine and tetracaine in the lipid bilayer using molecular dynamics simulation"
    Seifollah Jalili, Marzieh Saeedi
    EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, Vol. 46, pp.265-282, 2016
24. "Molecular dynamics simulation and free energy analysis of the interaction of platinum-based anti-cancer drugs with DNA"
    Seifollah Jalili, Mina Maddah, Jeremy Schofield
    JOURNAL OF THEORETICAL and COMPUTATIONAL CHEMISTRY, Vol. 15, 2016
25. "Study of curcumin behavior in two different lipid bilayer models of liposomal curcumin using molecular dynamics simulation"
    Seifollah Jalili, Marzieh Saeedimasine
    JOURNAL OF BIOMOLECULAR STRUCTURE and DYNAMICS, Vol. 34, pp.327-340, 2016
26. "Molecular dynamics simulation of the sliding of distamycin anticancer drug along DNA interactions and sequence selectivity"
    Seifollah Jalili, Mina Maddah
    Journal of the Iranian Chemical Society JICS, Vol. 14, pp.531-540, 2016
27. "Do coordinating and solvating effects of H2 explain high concentrations of H3 in interstellar dense clouds A molecular orbital study of hydrogen cluster ions H3 to H21"
    Nader Sakhaee, Seifollah Jalili
    Journal of the Iranian Chemical Society JICS, Vol. 13, pp.1561-1569, 2016
28. "Halogenated Graphdiyne and Graphyne Single Layers A Systematic Study"
    Fatemeh Hooshmand, Seifollah Jalili, Jeremy Schofield
    Physical Chemistry Research, Vol. 4, pp.231-243, 2016
29. "Effect of point defects on the properties of silicene-like BSi3 sheets from first-principles"
    Seifollah Jalili, Mojdeh Akhavan, Jeremy Schofield
    JOURNAL OF PHYSICS AND CHEMISTRY OF SOLIDS, Vol. 95, pp.106-113, 2016
30. "A novel candidate for hydrogen storage Ca-decorated zigzag C3N nanotube"
    Farzad Molani, Seifollah Jalili, Jeremy Schofield
    INTERNATIONAL JOURNAL OF HYDROGEN ENERGY, Vol. 41, pp.7431-7437, 2016
31. "Spherical conformational landscape shed new lights on fluxional nature of cyclopentane and its derivatives confirmed by their Raman spectra"
    Nader Sakhaee, Seifollah Jalili, Fatemeh Darvish
    Computational and Theoretical Chemistry, Vol. 1090, pp.193-202, 2016
32. "A computational study of platinum adsorption on defective and non-defective silicon carbide nanotubes"
    Farzad Molani, Seifollah Jalili, Jeremy Schofield
    MONATSHEFTE FUR CHEMIE, Vol. 146, pp.883-890, 2015
33. "Study of orotidine 5 -monophosphate decarboxylase in complex with the top three OMP BMP and PMP ligands by molecular dynamics simulation"
    Shirin Jamshidi, Seifollah Jalili, Hashem Rafii-Tabar
    JOURNAL OF BIOMOLECULAR STRUCTURE and DYNAMICS, Vol. 33, pp.404-417, 2015
34. "Computational study of interaction of alkali metals with C3N nanotubes"
    Farzad Molani, Seifollah Jalili, Jeremy Schofield
    JOURNAL OF MOLECULAR MODELING, Vol. 21, 2015
35. "Free energy simulations of amylin I26P mutation in a lipid bilayer"
    Seifollah Jalili, Afsaneh Maleki, Mojdeh Akhavan, Bijan Najafi, Jeremy Schofield
    EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, Vol. 44, pp.37-47, 2015
36. "Effects of cholesterol concentration on the interaction of cytarabine with lipid membranes a molecular dynamics simulation study"
    , Seifollah Jalili
    JOURNAL OF BIOMOLECULAR STRUCTURE and DYNAMICS, Vol. 33, pp.1254-1268, 2015
37. "Effect of diameter and chirality on the structure and electronic properties of BC2N nanotubes"
    Mojdeh Akhavan, Seifollah Jalili, Jeremy Schofield
    CHEMICAL PHYSICS, Vol. 455, pp.88-93, 2015
38. "Study of carrier mobility of tubular and planar graphdiyne"
    Seifollah Jalili, Fatemeh Hooshmand, Jeremy Schofield
    APPLIED PHYSICS A-MATERIALS SCIENCE and PROCESSING, Vol. 119, pp.571-579, 2015
39. "Investigation into mechanism of orotidine 5 -monophosphate decarboxylase enzyme by MMPBSA/MMGBSA and molecular docking"
    Shirin Jamshidi, Hashem Rafii-Tabar, Seifollah Jalili
    MOLECULAR SIMULATION, Vol. 40, pp.469-476, 2014
40. "Molecular dynamics simulation study of solvation effects of water and trifluoroethanol on gamma-aminobutyric acid (GABA)"
    Seifollah Jalili, Parisa Amani
    JOURNAL OF MOLECULAR LIQUIDS, Vol. 197, pp.27-34, 2014
41. "First principles study on energetic structural and electronic properties of defective g-C3N4-zz3 nanotubes"
    Seifollah Jalili, Farzad Molani, Jeremy Schofield
    JOURNAL OF THEORETICAL and COMPUTATIONAL CHEMISTRY, Vol. 13, 2014
42. "Role of defects on structural and electronic properties of zigzag C3N nanotubes A first-principles study"
    Seifollah Jalili, , Mojdeh Akhavan, Jeremy Schofield
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS and NANOSTRUCTURES, Vol. 56, pp.48-54, 2014
43. "Study of the influence of Transition Metal Atoms on Electronic and Magnetic Properties of Graphyne Nanotubes Using Density Functional Theory"
    Sholeh Alaei, Seifollah Jalili, Sakir Erkoc
    FULLERENES NANOTUBES AND CARBON NANOSTRUCTURES, Vol. 23, 2014
44. "Study of atomic and molecular oxygen chemisorption on BC3 nanotubes with Stone Wales defects using density functional theory"
    Seifollah Jalili, Elaheh Hosseinzadeh, Jeremy Schofield
    CHEMICAL PHYSICS, Vol. 438, pp.16-22, 2014
45. "DFT investigations on the interaction of oxygen reduction reaction intermediates with Au (100) and bimetallic Au/M(100) (M Pt Cu and Fe) surfaces"
    Seifollah Jalili, Asghar Zeini Isfahani, Razieh Habibpour
    International Journal of Industrial Chemistry, pp.33-33, 2013
46. "Ab initio study of Li adsorption in carbon nanotubes functionalized with amine and carboxyl groups"
    Seifollah Jalili, Maryam Jamali, Jeremy Schofield
    CHEMICAL PHYSICS, Vol. 418, pp.35-41, 2013
47. "Study of base pair mutations in proline-rich homeodomain (PRH)-DNA complexes using molecular dynamics"
    Seifollah Jalili, , Jeremy Schofield
    EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, Vol. 42, pp.427-440, 2013
48. "Ti-coated BC2N nanotubes as hydrogen storage materials"
    Seifollah Jalili, , Jeremy Schofield
    CANADIAN JOURNAL OF CHEMISTRY, Vol. 91, pp.598-604, 2013
49. "Study of titanium adsorption on perfect and defected BC3 nanotubes using density functional theory"
    Seifollah Jalili, Mojdeh Akhavan, Jeremy Schofield
    MOLECULAR PHYSICS, Vol. 111, pp.888-895, 2013
50. "Study of intermolecular contacts in the proline-rich homeodomain (PRH) DNA complex using molecular d"
    Seifollah Jalili
    EUROPEAN BIOPHYSICS JOURNAL WITH BIOPHYSICS LETTERS, pp.329-340, 2012
51. "Atomic oxygen adsorption on Au (1 0 0) and bimetallic Au/M (M Pt and Cu) surfaces"
    Seifollah Jalili, Asghar Zeini Isfahani, Razieh Habibpour
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, Vol. 989, pp.18-26, 2012
52. "Molecular Dynamics Simulations of Hydrogen Adsorption/Desorption by Palladium Decorated Single-Walle"
    Seifollah Jalili
    MOLECULAR PHYSICS, pp.361-368, 2012
53. "Molecular dynamics simulation of a graphite-supported copper nanocluster thermodynamic properties a"
    Seifollah Jalili
    MOLECULAR PHYSICS, pp.267-276, 2012
54. "Study of electronic and structural properties of BC3 nanotubes with defects"
    Seifollah Jalili, Mojdeh Akhavan, Jeremy Schofield
    Journal of Physical Chemistry C, pp.13225-13230, 2012
55. "Ab Initio Study of Defected Single Walled Carbon Nanotubes"
    Amin Vaez, Seifollah Jalili
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, Vol. 9, pp.1059-1062, 2012
56. "The structural and electronic properties of monovalent sidewall functionalized double-walled carbon"
    Seifollah Jalili
    CHEMICAL PHYSICS, pp.91-95, 2012
57. "A First Principles Study on Transport Properties of Benzene-Based Molecular Junctions The Effect of"
    Seifollah Jalili
    PHYSICA E-LOW-DIMENSIONAL SYSTEMS and NANOSTRUCTURES, pp.960-965, 2011
58. ""
    Seifollah Jalili
    pp.12-14, 2011
59. "Study of the Alzheimer s A 40 Peptide in SDS Micelles Using Molecular Dynamics Simulations"
    Seifollah Jalili
    BIOPHYSICAL CHEMISTRY, pp.179-186, 2011
60. "Study of the Electronic Properties of Li-Intercalated Nitrogen doped Graphite"
    Seifollah Jalili
    MOLECULAR PHYSICS, pp.687-694, 2011
61. "The Effect of Metal-Molecule Contacts on Transport Properties of Molecules"
    Seifollah Jalili
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp.1559-1569, 2010
62. ""
    Seifollah Jalili
    pp.5-23, 2010
63. "Molecular Dynamics Simulation Study of Association in Trifluoroethanol/Water Mixtures"
    Seifollah Jalili
    JOURNAL OF COMPUTATIONAL CHEMISTRY, pp.286-294, 2010
64. "Curvature Effect on the Electronic Properties of BN Nanoribbons"
    Seifollah Jalili
    MOLECULAR PHYSICS, pp.3365-3371, 2010
65. "Length Dependence of Electronic Transport in Carbon Nanowires"
    Seifollah Jalili
    Journal of the Iranian Chemical Society JICS, pp.630-640, 2010
66. "Investigation of Hydrogen Adsorption on Platinum Decorated Single-Walled Carbon Nanotube Using Molec"
    Seifollah Jalili
    International Journal of Nanoscience, pp.425-432, 2009
67. "A Molecular Dynamics Simulation Study of Conformational Changes and Solvation of A Peptide in Trifl"
    Seifollah Jalili
    JOURNAL OF THEORETICAL and COMPUTATIONAL CHEMISTRY, pp.215-231, 2009
68. "Study of Xe Adsorption on Single Wall Silicon Nanotubes Using Molecular Dynamics Simulation"
    Seifollah Jalili
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp.737-741, 2009
69. "The Effect of Metal-Molecule Nano-contacts with different end groups in Molecular Electronics"
    Seifollah Jalili
    INTERNATIONAL JOURNAL OF MODERN PHYSICS B, pp.5657-5669, 2009
70. "A Coarse-Grained Molecular Dynamics Simulation of a Sodium Dodecyl Sulfate Micelle in Aqueous Soluti"
    Seifollah Jalili
    COLLOIDS AND SURFACES A-PHYSICOCHEMICAL AND ENGINEERING ASPECTS, pp.99-102, 2009
71. "Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes"
    Seifollah Jalili
    PHYSICA B-CONDENSED MATTER, pp.3417-3420, 2009
72. "Study of Hydrogen Self Diffusion in Platinum/Palladium Decorated Single-Walled Carbon Nanotubes Usin"
    Seifollah Jalili
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, pp.1143-1147, 2009
73. "Study of Hydrogen Adsorption on FeTi Using Molecular Dynamics Simulations"
    Seifollah Jalili
    Journal of the Iranian Chemical Society JICS, pp.425-429, 2008
74. ""
    Seifollah Jalili
    pp.49-50, 2008
75. "Study of Hydrogen Bonding in Dihydroxyacetone and Glyceraldehyde Using Computational Methods"
    Seifollah Jalili
    JOURNAL OF MOLECULAR STRUCTURE-THEOCHEM, pp.7-12, 2008
76. "The Effect of Impurities on Electronic Properties of MgO"
    Seifollah Jalili
    PHYSICA B-CONDENSED MATTER, pp.3522-3526, 2008
77. "Effect of impurity on electronic properties of carbon nanotubes"
    Seifollah Jalili, Mahmoud Jafari, Jafar Habibian
    Journal of the Iranian Chemical Society JICS, Vol. 5, pp.641-645, 2008
78. ""
    Seifollah Jalili
    pp.2-8, 2008
79. "Efficient Factors in Protein Modification Adenosine Deaminase Esterification by Woodward Reagent K"
    Seifollah Jalili
    Journal of the Iranian Chemical Society JICS, pp.464-475, 2008
80. "Prediction of Lead Corrosion Behavior Using Feed-Forward Artificial Neural Network"
    Seifollah Jalili
    Journal of the Iranian Chemical Society JICS, pp.669-676, 2008
81. "The Effect of Gas Adsorption on the Electronic Properties of MgO and Ca-doped MgO"
    Seifollah Jalili
    JOURNAL OF THEORETICAL and COMPUTATIONAL CHEMISTRY, 2007
82. "The Effect of Atomic Hydrogen Adsorption on Single-Walled Carbon Nanotubes Properties"
    Seifollah Jalili
    Journal of the Iranian Chemical Society JICS, 2007
83. "Atomic and Molecular Oxygen Adsorption on Sodium Nanoclusters"
    Seifollah Jalili
    JOURNAL OF COMPUTATIONAL AND THEORETICAL NANOSCIENCE, 2007
84. "Xenon Adsorption on Defected Single-walled Carbon Nanotubes"
    Seifollah Jalili
    CHEMICAL PHYSICS LETTERS, 2007
85. "Investigation of the Interaction of Hydroxyl and Hydroperoxyl Radicals with Ethene in the Presence o"
    Seifollah Jalili
    JOURNAL OF THEORETICAL and COMPUTATIONAL CHEMISTRY, 2007
86. "Study of Hydrogen-Bonded Clusters of 2-MethoxyPhenol-Water"
    Seifollah Jalili
    THEORETICAL CHEMISTRY ACCOUNTS, 2007

Conference Paper

1. ""
   Seifollah Jalili
   Ab Initio Study of the Cooperativity in Ethanol-Water Heterotrimers,
2. ""
   Seifollah Jalili
   Study of Electronic Properties of Lithium Halides Using ab initio Molecular Dynamics,
3. ""
   Seifollah Jalili
   Study of -Amyloid Peptides in Aqueous Solutions of Trifluoroethanol (TFE) Using Molecular Dynamics,
4. ""
   Seifollah Jalili
   Atomic Oxygen Adsorption on Au(100) and Au/M (M Pt Cu and Fe) Bimetallic Surfaces Effect of Cover,
5. ""
   Seifollah Jalili
   Atomic and Molecular Oxygen Adsorption on Sodium Nano Clusters,
6. ""
   Seifollah Jalili
   Study of Intermolecular Contacts in the (Proline-Rich Homeodomain) PRH-DNA Complex Using Molecular D,
7. ""
   Seifollah Jalili
   Study of Hydrogen-Bonded Clusters of 2-Methoxyphenol (2MP)- Water Using Computational Methods,
8. ""
   Seifollah Jalili
   MD Simulation of Thermodynamic and Structural Properties of Gold Nano Clusters,
9. ""
   Seifollah Jalili
   The comparative study of transport properties of furan thiophene and selenophen dithoils in Nano El,
10. ""
    Seifollah Jalili
    Description of Hydrogen Adsorption on Graphitic Nitrogen Doped Graphene Sheet,
11. ""
    Seifollah Jalili
    Effects of Electronic Structure Modifications on the Adsorption of Oxygen Reduction Intermediates on,
12. ""
    Seifollah Jalili
    Study of Electronic and Structural Properties of Dihydroxyacetone and Glyceraldehyde Using Computati,
13. ""
    Seifollah Jalili
    Investigation of the Interaction of Hydroxyl and Hydroperoxyl Radicals with Ethene in the Presence o,
14. ""
    Seifollah Jalili
    Study of Association of Dihydroxyacetone in Water Using Molecular Dynamic Simulations,
15. ""
    Seifollah Jalili
    Role of Strain and Ligand Effects in the Modification of the Electronic and Chemical Properties of A,
16. ""
    Seifollah Jalili
    Study of Electronic Properties of Functionalized Double-Walled CNT,
17. ""
    Seifollah Jalili
    New Challenges in Physical Chemistry,
18. ""
    Seifollah Jalili
    Molecular Dynamics Simulation Study of the Melting of a Graphite-Supported Copper Nanocluster,
19. ""
    Seifollah Jalili
    اثر جذب گاز روي خواص الكتروني MgO خالص و MgO با ناخالصي كلسيم,
20. "The 24th Iranian Physical Chemistry Conference"
    Nasrin Delfan, Seifollah Jalili, Atena Pakzadiyan
    مطالعه ديناميك مولكولي و مدلسازي براي جلوگيري از انباشتگي پروتئين تاو به كمك مهاركننده در بيماري آلزايمر, 2024
21. "The 24th Iranian Physical Chemistry Conference"
    MEHRSHAD KHORSHIDI, Seifollah Jalili, Atena Pakzadiyan
    مطالعه جذب گاز نيتروژن اكسيد بر روي نانوصفحات خالص و تزريق شده تي-گرافن, 2024
22. "The 24th Iranian Physical Chemistry Conference"
    Seifollah Jalili, Maryam Fakhri, Atena Sheybani, Atena Pakzadiyan
    مطالعه واكنش پذيري و حساسيت HOP- گرافن نسبت به گاز كربن دي اكسيد, 2024
23. "The 24th Iranian Physical Chemistry Conference"
    Mahshid Niazi, Seifollah Jalili, Atena Pakzadiyan
    مدلسازي و مطالعه ديناميك مولكولي براي جلوگيري از انباشتگي پروتئين آميلوئيدبتا به كمك مهاركننده در بيماري آلزايمر, 2024
24. "The 24th Iranian Physical Chemistry Conference"
    Shayan Mohammadzadeh, Seifollah Jalili, Atena Pakzadiyan
    بررسي جذب گاز كربن دي اكسيد بر روي هتروبايلاير GBS2 با استفاده از نظريه تابعي چگال, 2024
25. "21st ICS International Chemistry Congress"
    Elham Zarourati, Seifollah Jalili, Asma Mousavi
    Investigation of the folding behaviour in a protein tertiary fold: A computational study, 2022
26. "23rd ICS Physical Chemistry Conference"
    Eghbal Omari, Seifollah Jalili, Atena Pakzadiyan
    Study of the peptide nucleic acid (PNA)-RNA interactions using molecular dynamics simulation, 2022
27. "23rd ICS Physical Chemistry Conference"
    Seyedeh fatemeh Salari, Seifollah Jalili, Atena Pakzadiyan
    Computational design of aptamer-based biosensors for the detection of small molecule toxins, 2022
28. "23rd ICS Physical Chemistry Conference"
    Faezeh Taravat, Seifollah Jalili
    A new carbon allotrope, 2022
29. "23rd ICS Physical Chemistry Conference"
    Tara Ashori, Seifollah Jalili, Mohammad Ghasem Mahjani
    Investigation of structural and electronic properties of GaN nanosheet, 2022
30. "23rd ICS Physical Chemistry Conference"
    Seifollah Jalili, Elham Zarourati
    Effect of Ca-methylated residue on the folding behavior of p53 peptide: a molecular dynamics study, 2022
31. "22nd Iranian Physical Chemistry Conference"
    M. Roohi, Seifollah Jalili, Atena Pakzadiyan
    Electronic transport of molecular nanowires, 2019
32. "22nd Iranian Physical Chemistry Conference"
    Negar Mehdizadeh Darban, Seifollah Jalili
    Study of the Structure of the Peptides Stabilized by the Hydrogen-Bond Surrogate Approach Using Molecular Dynamics Simulation, 2019
33. "5th National Conference on New Researches in Chemistry and Chemical Engineeering Tehran-2019"
    Tara Ashori, Mohammad Ghasem Mahjani, Seifollah Jalili
    quatum effect at bilogical system, 2019
34. "the 21 st iranian chemial society conference of physical cemistry"
    Roja Rahmani, Seifollah Jalili
    The Effect of Side-Chain Polarity and Solvation Layers on the Interaction of Amino Acids with ZnS Surface: Adsorption Free Energies from Molecular Dynamics Simulations, 2018
35. "the 21 st iranian chemial society conference of physical cemistry"
    Negar Habibzadehyamcheloo, Seifollah Jalili
    Study of ?-AA Peptide Conformations in Solution Using Molecular Dynamics Simulation, 2018
36. "the 21 st iranian chemial society conference of physical cemistry"
    Reihaneh Shariat panahi, Seifollah Jalili, Atena Pakzadiyan
    Study of ortho-Phenylene Foldamers using Molecular Dynamics Simulation, 2018
37. "28th Canadian Symposium on Theoretical and Computational Chemistry"
    Seifollah Jalili, Jeremy Schofield
    Molecular dynamics simulation of water transport through bilayer graphyne membranes, 2018
38. "20th Iranian Physical Chemistry Conference"
    Elham Moharramzadeh Goliaei, Seifollah Jalili
    How can Pt-free catalysts act as an efficient catalyst, 2017
39. "20th Iranian Physical Chemistry Conference"
    Seifollah Jalili, Atena Pakzadiyan
    Molecular dynamics simulations of the effect of trifluoroethanol on the conformation of a synuclein peptide, 2017
40. "19th Iranian Physical Chemistry Conference"
    Seifollah Jalili, Nastaran Askari ardehjani
    Study of electronic properties of fluorinated graphene with Stone-Wales defects using density functional theory, 2016
41. "19th Iranian Physical Chemistry Conference"
    Forouzan Khavareh, Seifollah Jalili
    The study of lasso peptide xanthomonin II in aqueous and membrane like solvents using molecular dynamics simulations, 2016
42. "19th Iranian Physical Chemistry Conference"
    Fatemeh Hooshmand, Seifollah Jalili, R. Friedman, Jeremy Schofield
    Exciton effect in graphdiyne nanotubes Bethe-Salpeter equation, 2016
43. "18th Iranian Physical Chemistry Conference"
    Elham Moharramzadeh Goliaei, Seifollah Jalili
    On the connection between defective nitrogen-doped graphene and activity, 2016
44. "18th Iranian Physical Chemistry Conference"
    Maryam Soleimani, F. Mahfouzi, Seifollah Jalili
    Magnetization dynamics of a ferromagnet attached to the edge state of a 2D-topological insulator A time-dependent nonequilibrium Green s function approach, 2016
45. "18th Iranian Physical Chemistry Conference"
    Fatemeh Hooshmand, Seifollah Jalili, R. Friedman, Jeremy Schofield
    New generation of carbon nanotubes Graphdiyne nanotubes, 2016
46. "3rd International BAU Drug Design Congress"
    Seifollah Jalili, Mojdeh Akhavan
    Molecular dynamics simulation of water transport through charged carbon nanotubes in an electric field, 2015
47. "17th Iranian Physical Chemistry Conference"
    Marzieh Saeedimasine, Seifollah Jalili
    Behavior of curcumin in a lipid bilayer as a model for liposomal curcumin Molecular dynamics simulation, 2014
48. "17th Iranian Physical Chemistry Conference"
    Mina Maddah, Seifollah Jalili
    Anticancer drug interaction with DNA Molecular dynamics simulation and free energy calculations based on the MM-PBSA/MM-GBSA method, 2014
49. "17th Iranian Physical Chemistry Conference"
    Elaheh Hosseinzadeh, Seifollah Jalili
    Study of NH3 adsorption on BC3 nanotubes with Stone-Wales defects using density functional theory, 2014
50. "17th Iranian Physical Chemistry Conference"
    Nastaran Askari ardehjani, Seifollah Jalili
    A DFT study of fluorine adsorption on graphene Structural and electronic properties, 2014
51. "17th Iranian Physical Chemistry Conference"
    Leila Karami, Seifollah Jalili
    Molecular dynamics simulation study of charged and uncharged isoniazid in a DPPC lipid bilayer, 2014
52. "17th Iranian Physical Chemistry Conference"
    Seifollah Jalili, Fatemeh Hooshmand, Mahnaz Maleki, Jeremy Schofield
    Quantum mechanical study of functionalized silicon dioxide Nano clusters, 2014
53. "17th Iranian Physical Chemistry Conference"
    Seifollah Jalili, Fatemeh Hooshmand, Jeremy Schofield
    Carrier mobility in graphdiyne single layer and zigzag (3 3) single-walled graphdiyne nanotubes, 2014
54. "17th Iranian Physical Chemistry Conference"
    Seifollah Jalili, Mohammadreza Hosseini
    Effect of iron doping on graphane properties A systematic study, 2014
55. "17th Iranian Physical Chemistry Conference"
    Elham Gholamrezai kohan, Seifollah Jalili
    Study of gas adsorption on graphene bilayers, 2014
56. "17th Iranian Physical Chemistry Conference"
    Maryam Haji dehabadi, Seifollah Jalili
    The effect of a biostructure on thermal properties of single-walled and multi-walled carbon nanotubes Molecular dynamics simulation, 2014
57. "XXVI IUPAP Conference on Computational Physics"
    Sholeh Alaei, Sakir Erkoc, Seifollah Jalili
    Study of Structural Electronic and Magnetic Properties of (Fe2O3)n Clusters Using Density Functional Theory, 2014
58. "The 5th Iranian Conference on Bioinformatics"
    Mina Maddah, Seifollah Jalili
    Molecular dynamics simulation of interactions of anti-cancer drug with DNA, 2014
59. "The 5th Iranian Conference on Bioinformatics"
    Seifollah Jalili
    Modeling of biological structures, 2014
60. "The 5th Iranian Conference on Bioinformatics"
    Seifollah Jalili
    Dynamical and structural properties of cytarabine in a lipid bilayer A molecular dynamics study, 2014
61. "The 5th Iranian Conference on Bioinformatics"
    Behnaz Abdolmaleki, Seifollah Jalili
    Study of Apoferritin nanoparticle interaction with Integrin protein by MD Simulation, 2014
62. "The 5th Iranian Conference on Bioinformatics"
    Marzieh Saeedimasine, Seifollah Jalili
    Study of the percolation of fluorouracil across the DPPC bilayer using PMF method, 2014
63. "Kuwait Conference of Chemistry (KCC 2014)"
    Seifollah Jalili
    Computational Chemistry Methods In Oil Refinery Environmental Pollution Monitoring, 2014
64. "16th Iranian Physical Chemistry Conference"
    P. Amani, Seifollah Jalili
    Study of the Association and Solvation of Gamma-aminobutyric Acid (GABA) Using MD Simulations, 2013
65. "16th Iranian Physical Chemistry Conference"
    Razieh Habibpour, Seifollah Jalili, Asghar Zeini Isfahani
    Study of Au Nano-Catalysts Electronic Properties and Effect of Pt Cu and Fe metals on Their Catalytic activity Using Density Functional Theory, 2013
66. "16th Iranian Physical Chemistry Conference"
    M Ebadi, Seifollah Jalili
    Density Functional Calculation For Fe Adsorption On Graphene, 2013
67. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Study of electronic and dynamical properties of selenium nanowires using quantum mechanics methods, 2012
68. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Structural characteristics of a damaged DNA, 2012
69. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Free Energy Calculations of the Mutation in a Membrane Protein, 2012
70. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Interaction of the alkali metals with graphene sheet, 2012
71. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Predicting the effect of basepair mutations in proline-rich homeodomain (PRH)-DNA complex by thermod, 2012
72. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Nonequilibrium electronic transport properties of Diphenyl ethynylene Effect of anchoring groups, 2012
73. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Molecular Dynamics Simulation of Inhibition of Orotidine 5 -Monophosphate Decarboxylase Protein by 6, 2012
74. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    First-principles study of Li adsorption in functionalized carbon nanotubes, 2012
75. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Study of H2 and CO2 adsorption on bare and functionalized double-walled carbon nanotubes by molecula, 2012
76. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Determination of stable structure for tryptophan cage using molecular dynamics simulation, 2012
77. "15th Iranian Seminar of Physical Chemistry"
    Seifollah Jalili
    Effect of doping and defects on the electronic structure of graphane A first-principles Study, 2012
78. ""
    Seifollah Jalili
    Hydrogen Storage in Metal Decorated Single-Walled Carbon Nanotubes, 2011
79. ""
    Seifollah Jalili
    Study of Adsorption of Gases on Boron Nanotube using Density Functional Theory, 2011
80. ""
    Seifollah Jalili
    Molecular Dynamics Simulation of Hydrogen Adsorption in Double-Walled Carbon Nanotubes, 2010
81. ""
    Seifollah Jalili
    Quantum Monte Carlo Methods, 2010
82. ""
    Seifollah Jalili
    Study of the Structure and Electronic Properties of BN and B3C2N3 Nanotubes, 2010
83. ""
    Seifollah Jalili
    Interaction between Amylin Peptide and Dioleoylphosphatidylcholine A Molecular Dynamics Study, 2010
84. ""
    Seifollah Jalili
    Study of the Solvent Effects on Hydrogen Bonds of DNA Base Pairs Using Molecular Dynamics Simulation, 2010
85. ""
    Seifollah Jalili
    Molecular Dynamics Study of Hydrogen Adsorption on Nitrogen Doped Graphene, 2010
86. ""
    Seifollah Jalili
    Study of Methane Adsorption in Single-Walled Carbon Nanotube Bundles, 2010
87. ""
    Seifollah Jalili
    Molecular Dynamics Analysis of Proline-Rich Homeodomain (PRH) DNA Interaction, 2010
88. ""
    Seifollah Jalili
    Molecular Dynamics Simulations of the Protein-Micelle Interaction, 2010
89. ""
    Seifollah Jalili
    Study of the Electronic Properties of Nitrogen-Doped Graphene, 2010
90. ""
    Seifollah Jalili
    Atomistic and Coarse-Grained Molecular Dynamics Simulations of A 40/SDS Micelle Interaction, 2010
91. ""
    Seifollah Jalili
    Curvature Effect on the Structure and Electronic Properties of BN Nanoribbons, 2009
92. ""
    Seifollah Jalili
    Stability and Electronic Properties of Magnesium Hydride Nano Clusters, 2009
93. ""
    Seifollah Jalili
    Electronic Property of Boron Nitride and Carbon Double-Walled Hetero-Nanotubes, 2009
94. ""
    Seifollah Jalili
    Study of Metal Clusters Using Quantum Mechanics Methods, 2009
95. ""
    Seifollah Jalili
    Study of Temperature and Density Effect on Local Structure in Methylamine-Water Mixture Using Molecu, 2009
96. ""
    Seifollah Jalili
    Study of Tryptophan Cage Folding Using Molecular Dynamics Simulation, 2009
97. ""
    Seifollah Jalili
    Molecular Dynamics Study of Hydrogen Self Diffusion in Metal Decorated Single-Walled Carbon Nanotube, 2009
98. ""
    Seifollah Jalili
    Solvation Structure in Trifluoroethanol/Water Solvent Mixtures, 2009
99. ""
    Seifollah Jalili
    Study of the Hydrogen Bonding Using Quantum Monte Carlo Method, 2009
100. ""
     Seifollah Jalili
     The Effect of Curvature on the Electronic Structure of Graphene Sheets, 2009
101. ""
     Seifollah Jalili
     Molecular Dynamics Simulations of Sodium Dodecyl Sulfate Micelles Using a Coarse-Grained Model, 2009
102. ""
     Seifollah Jalili
     خواص الكتروني هترونانولوله هاي دوجداره نيتريد بور و كربن, 2009
103. ""
     Seifollah Jalili
     Study of Electronic Properties of Ti-Adsorbed BC3 Nanotubes, 2008
104. ""
     Seifollah Jalili
     Study of the Structure and Association of Methylamine in Different Solvents Using Molecular Dynamics, 2008
105. ""
     Seifollah Jalili
     A First Principles Study of Structural and Electronic Properties of thiophen Bithiol on Au(100) Surf, 2008
106. ""
     Seifollah Jalili
     Study of Electronic Properties of Copper Nanoclusters, 2008
107. ""
     Seifollah Jalili
     Theoretical Investigation of Oxygen Molecule Excited States, 2008
108. ""
     Seifollah Jalili
     Oxidation of CO on the Gold Nanocatalyst, 2008
109. ""
     Seifollah Jalili
     Study of Carbon Nanotubes Solvation in Aqueous and Organic Solvents Using Molecular Dynamics Simulat, 2008
110. ""
     Seifollah Jalili
     Modeling of Oxidative Coupling of Methane Over Na2WO4/Mn/SiO2 Catalyst, 2008
111. ""
     Seifollah Jalili
     Study of the Gas-Phase Proton Transfer in Ammonia-Hydrogen Halides in the Presence of Methanol, 2008
112. ""
     Seifollah Jalili
     The Effect of Metal-Molecule Contacts with Different End Groups in Molecular Electronics, 2008
113. ""
     Seifollah Jalili
     Ab initio Calculations of Electronic and Optical Properties of Si1-xGexO2 Alloys, 2008
114. ""
     Seifollah Jalili
     Theoretical Study of Rate Constants for the CH3O2 O3 CH3O 2O2 Reaction, 2008
115. ""
     Seifollah Jalili
     The Electronic Properties of Defected MgO, 2008
116. ""
     Seifollah Jalili
     Preferential Solvation of A Peptide in Trifluoroethanol/Water Solvent Mixtures, 2008
117. ""
     Seifollah Jalili
     Molecular Dynamics Study of Hydrogen Storage in FeTi, 2008
118. ""
     Seifollah Jalili
     Molecular Dynamics Simulations of Hydrogen Adsorption on Platinum Coverage Single-Walled Carbon Nano, 2008
119. ""
     Seifollah Jalili
     A First Principles Study of Sidewall Functionalization of Carbon Nanotubes, 2008
120. ""
     Seifollah Jalili
     ساختار فازي و رسانندگي گرمايي نانو ذرات نيكل, 2007
121. ""
     Seifollah Jalili
     خواص الكتروني Si1-xGexO2 با ساختار i- فاز, 2007
122. ""
     Seifollah Jalili
     خواص الكترونيكي Si0 25Ge0 75O2, 2007
123. ""
     Seifollah Jalili
     Study of Electronic and Structural Properties of Metal doped BC3 Nanotubes Using DFT-Based Methods, 2007