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), 267â??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]