“Seifollah Jalili”

Tel:  +98 21 2835058
Fax:  +98 21 2835058
Email: 

IPM Positions

Resident Researcher, School of Nano Science
(2003 - 2018 )

Research Interests

Computational Modelling of Nano-Structures, First Principles Electronic Structure Calculation, Molecular electronics, Ab initio methods, Computational simulation in condensed matter physics

Related Papers

1. M. Goli and S. Jalili
How intrinsic nuclear nonadiabaticity affects molecular structure, electronic density, and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues
Int J. Quantum Chem 118 (2018), e25758  [abstract]
2. S. M. Rezaei Sani, M. Akhavan and S. Jalili
Salt-Induced Effects on Natural and Inverse DPPC Lipid Membranes: Molecular Dynamics Simulation
Biophysical chemistry 239 (2018), 7  [abstract]
3. M. Soleimani, S. Jalili and F. Mahfouzi
Structural defects influence on the conductance of strained zigzag graphene nanoribbon
Physica E 93 (2017), 216  [abstract]
4. S. Jalili, E. Moharramzadeh Goliaei and J. Schofield
Silver cluster supported on nitrogen-doped graphene as an electrocatalyst with high activity and stability for oxygen reduction reaction
Int. J. Hydrogen Energy. 42 (2017), 14522  [abstract]
5. S. Jalili and M. Maddah
Molecular dynamics simulation of the sliding of distamycin anticancer drug along DNA: interactions and sequence selectivity
J. Iran. Chem. Society 14 (2017), 531  [abstract]
6. S. Jalili, M. Maddah and J . Schofield
Molecular dynamics simulation and free energy analysis of the interaction of platinum-based anti-cancer drugs with DNA
Journal of Theoretical and Computational Chemistry 15 (2016), 1650054-1  [abstract]
7. N. Sakhaee and S. Jalili
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+
J. Iran. Chem. Society 13 (2016), 1561  [abstract]
8. N. Sakhaee, S. Jalili and F. Darvish
Spherical conformational landscape shed new lights on fluxional nature of cyclopentane and its derivatives, confirmed by their Raman spectra
Computational and Theoretical Chem. 1090 (2016), 193 -202  [abstract]
9. F. Molani, S. Jalili and J. Schofield
A novel candidate for hydrogen storage: Ca-decorated zigzag C3N nanotube
Int. J. Hydrogen Energy. 41 (2016), 7431-7437  [abstract]
10. F. Houshmand, S. Jalili and J. Schofield
Halogenated Graphdiyne and Graphyne Single Layers: A Systematic Study
Phys. Chem. Research 4 (2016), 231-243  [abstract]
11. Sh. Alaei, S. Jalili and S. Erkoc
Study of Electronic and Magnetic Properties of (Fe2O3)n Clusters Using Density Functional Theory
Quantum Mat. 5 (2016), 607  [abstract]
12. S. Jalili and M. Saeedi
Study of curcumin behavior in two different lipid bilayer models of liposomal curcumin using molecular dynamics simulation
J. Biomolecular Structure and Dynamics 34 (2016), 327-340  [abstract]
13. S. Jalili, M. Akhavan and J. Schofield
Effect of point defects on the properties of silicene-likeBSi3 sheets from first-principles
J. Phs. Chem. of Solid 95 (2016), 106-113  [abstract]
14. L. Karami and S. Jalili
Effects of cholesterol concentration on the interaction of cytarabine with lipid membranes: a molecular dynamics simulation study
J. Biomolecular Structure and Dynamics 33 (2015), 1254-1268  [abstract]
15. S. Jalili, F. Houshmand and J. Schofield
Study of carrier mobility of tubular and planar graphdiyne
Appl. Physic.A 119 (2015), 571-579  [abstract]
16. S. Jalili, A. Maleki, M. Akhavan, B. Najafi and J. Schofield
Free energy simulations of amylin I26P mutation in a lipid bilayer.
Eur. Biophys J. 44 (2015), 37- 47  [abstract]
17. M. Akhavan, S. Jalili and J. Schofield
Effect of diameter and chirality on the structure and electronic properties of BC2N nanotubes
chem. phys. 455 (2015), 88-93  [abstract]
18. Sh. Alaei, S. Jalili and S. Erkoc
Study of the Influence of Transition Metal Atoms on Electronic and Magnetic Properties of Graphyne Nanotubes Using Density Functional Theory
Fullerenes, NanoTub. and Carbon Nanostruc. 23 (2015), 494 - 499  [abstract]
19. Sh. Jamshidi, S. Jalili and H. Rafii Tabar
Study of orotidine 5' - monophosphate decarboxylase in complex with the top three OMP, BMP, and PMP ligands by molecular dynamics simulation
J. Biomolecular Structure and Dynamics 33 (2015), 404 - 417  [abstract]
20. S. Jalili, F. Molani, M. Akhavan and J. Schofield
Role of Defects on structural and electronic properties of zigzag C3N nanotubes:A first-principle study
Physica E 56 (2014), 48-54  [abstract]
21. Sh. Jamshidi, H. Rafii-Tabar and S. Jalili
Investigation into mechanism of orotidine 5'-monophosphate decarboxylase enzyme by MM-PBSA/MM-GBSA and molecular docking
Molecular Simulation 40 (2014), 469-476  [abstract]
22. S. Jalili and P. Amani
Molecular dynamics simulation study of solvation effects of water and trifluoroethanol on gamma-aminobutyric acid (GABA)
J. Molecular Liquids 197 (2014), 27-34  [abstract]
23. S. Jalili, E. Hosseinzadeh and J. Schofield
Study of atomic and molecular oxygen chemisorption on BC3 nanotubes with Stone-Wales defects using density functional theory
chem. phys. 438 (2014), 16-22  [abstract]
24. S. Jalili, F. Molani and J. Schofield
First principles study on energetic, structural, and electronic properties of defective g-C3N4-zz3 nanotubes
Journal of Theoretical and Computational Chemistry 13 (2014), 1450021(1-12)  [abstract]
25. Sh. Jamshidi, H. Rafii-Tabar and S. Jalili
Investigation into mechanism of orotidine 50-monophosphate decarboxylase enzyme by MM-PBSA/MM-GBSA and molecular docking
Molecular Simulation 40 (2014), 469-476  [abstract]
26. S. Jalili, L. Karami and J. Schofield
Study of base pair mutations in proline-rich homeodomain (PRH)-DNA complexes using molecular dynamics
Eur. Biophys J. 42 (2013), 427 - 440  [abstract]
27. S. Jalili, F. Molani and J. Schofield
Ti-coated BC2N nanotubes as hydrogen storage materials
Can. J. Chem 91 (2013), 598 - 604  [abstract]
28. S. Jalili, C. Mochani, M. Akhavan and J. Schofield
Molecular dynamics simulation of a graphite-supported copper nanocluster: thermodynamic properties and gas adsorption
Molecular Physics 110 (2012), 267�??276  [abstract]
29. A. Vaez and S. Jalili
Ab initio study of defected single walled carbon nanotubes
J. Com. Theo. Nanoscience 9 (2012), 1059-1062  [abstract]
30. S. Jalili and R. Vaziri
Study of the Electronic Properties of Li-Intercalated Nitrogen doped Graphite
Molecular Physics 109 (2011), 687-694  [abstract]
31. S. Jalili and R. Ashrafi
A First Principles Study on Transport Properties of Benzene-Based Molecular Junctions: The Effct of Side Groups and Anchoring Atoms
Physica E 43 (2011), 960-965  [abstract]
32. S. Jalili and R. Vaziri
Curvature Effect on the Electronic Properties of BN Nanoribbons
Molecular Physics 108 (2010), 3365-3371  [abstract]
33. S. Jalili and A.H. Pangh
Length Dependence of Electronic Transport in Carbon Nanowires
J. Iran. Chem. Society 7 (2010), 11  [abstract]
34. S. Jalili and A. H. Pangh
The Effect of Metal-Molecule Contacts on Transport Properties of Molecules
J. Com. Theo. Nanoscience 7 (2010), 11  [abstract]
35. S. Jalili and R. Ashrafi
Study of Xe Adsorption on Single Wall Silicon Nanotubes Using Molecular Dynamics Simulation
Journal of Computational and Theoretical Nanoscience 6 (2009), 5  [abstract]
36. S. Jalili and R. Majidi
The Effect of Impurity on Electronic Properties of MgO
Physica B 403 (2008), 5  [abstract]
37. S. Jalili and R. Majidi
Study of Xe and Kr Adsorption on open single-walled carbon nanotubes using molecular dynamics simulation
Physica E 39 (2007), 5  [abstract]
38. S. Jalili, R. Majidi and K. Ghafoori Tabrizi
The Effect of Gas Adsorption on the Electronic Properties of MgO and Ca-doped MgO
Journal of Theoretical and Computational Chemistry 6 (2007), 8  [abstract]
39. S. Jalili and R. Majidi
Atomic and Molecular Oxygen Adsorption on Sodium Nano Clusters
Journal of Computational and Theoretical Nanoscience 4 (2007), 6  [abstract]
40. S. Jalili and M. Soleimani
Investigation of the Interaction of Hydroxyl and Hydroperoxyl Radicals with Ethene in the Presence of Water Molecules using Computational Methods
Journal of Theoretical and Computational Chemistry 6 (2007), 21  [abstract]
41. S. Jalili and H. Yazdanshenas
Study of proton transfer in aniline-HCl-catalyst complexes
Journal of Molecular Structure: THEOCHEM 801 (2006), 29-38  [abstract]
42. S. Jalili and M. Akhavan
The study of isotope effects of chloroform and chloromethane using vibrational frequencies
Journal of Molecular Structure: THEOCHEM 765 (2006), 105-114  [abstract]
43. S. Jalili and M. Soleimani
Study of Proton Transfer between Carbon-Acids and Amine Bases using Computational Methods
Journal of Theoretical and Computational Chemistry 5 (2006), 633  [abstract]
44. S. Jalili and R. Majidi
The Effect of Gas Adsorption on Carbon Nanotubes Properties
Journal of Computational and Theoretical Nanoscience 3 (2006), 664  [abstract]
45. S. Jalili and H. Rafii-Tabar
Electronic conductance through organic nanowires
Phys. Rev. B 71 (2005), 9  [abstract]
46. S. Jalili and F. Moradi
Charge Transport through Thiophen Bithiol molecule as a Molecular Wire
Journal of Theoretical and Computational Chemistry 4 (2005), 14  [abstract]
47. S. Jalili and F. Moradi
Theoritocal investigation of conductance properties of molecular wires
Lecture Series on Computer and Computational Sciences 1 (2004), 3  [abstract]
48. S. Jalili and M. Akhavan
Study of Intermolecular Hydrogen Bonding in Ortho-Substituted Acetanilide Compounds using Computational Methods
Journal of Theoretical and Computational Chemistry 3 (2004), 16  [abstract]
49. S. Jalili, M. Tafazzoli and M. Jalali-Heravi
Comparison of Multiple Linear Regression and Artificial Neural Networks in Predicting Octanol/ Water Partition Coefficient of a Variety of Organic Molecules
Journal of Theoretical and Computational Chemistry 2 (2003), 335-344  [abstract]
[Back]   
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
Clients Logo
scroll left or right