Research Papers

S. Jalili, A. Pakzadiyan, Tensile strain as an efficient way to tune transport properties of Graphdiyne/Borophene hetero-bilayers; a first principle investigation, Computational Materials Science, 2023, 224, 112161

N. Anousheh, A. Shamloo, S. Jalili, J. A. Tuszynski, Electrolyte adsorption in graphene and hexagonal boron nitride nanochannels, Journal of Molecular Liquids, 2022, 367, 120474.

E. Zarurati, S. Jalili, Design of peptide-based foldamers for inhibiting the Hdm2-p53 interaction using backbone modification: a molecular dynamics study, Journal of the Iranian Chemical Society, 2022, 19, 4555.

S. Jalili, A. Pakzadiyan, Investigation of structural, electronic and thermoelectric properties of two-dimensional graphydiyne/borophene monolayers and hetero-bilayers, Journal of Physics: Condensed Matter, 2022, 34, 125501.

S. Jalili, M. Keshavarz, Amino acids adsorption onto the (111) surface of cubic zirconia: a density functional theory study, Journal of the Iranian Chemical Society, 2021, 18, 2801.

F. Houshmand, R. Friedman, S. Jalili, J. Schofield, Exciton effect in new generation of carbon nanotubes: graphdiyne nanotubes, Journal of Molecular Modeling, 2020, 26, 171.

S. Jalili, M. Keshavarz, Zirconia (110) surface adsorption behavior - A density functional theory study, Computational and Theoretical Chemistry, 2020, 1173, 112702.

M. Goli, S. Jalili, How intrinsic nuclear non-adiabaticity affects molecular structure, electronic density and conformational stability: Insights from the multicomponent DFT calculations of Mu/H isotopologues, International Journal of Quantum Chemistry, 2018, 118, e25758.

M. Akhavan, J. Schofield, S. Jalili, Water transport and desalination through double-layer graphyne membranes, Physical Chemistry Chemical Physics, 2018, 20, 13607.

S. M. Rezaei Sani, M. Akhavan, S. Jalili, Salt-induced effects on natural and inverse DPPC lipid membranes: Molecular dynamics simulation, Biophysical Chemistry, 2018, 239, 7.

M. Saeedi, A. P. Lyubartsev, S. Jalili, Anesthetics Mechanism on a DMPC Lipid Membrane Model: Insights from Molecular Dynamics Simulations, Biophysical Chemistry, 2017, 226, 1.

M. Soleimani, S. Jalili, F. Mahfouzi, Structural defects influence on the conductance of strained zigzag graphene nanoribbon, Physica E, 2017, 93, 216.

S. Jalili, E. Moharramzadeh Goliaei, J. Schofield, Silver cluster supported on nitrogen-doped graphene as an electrocatalyst with high activity and stability for oxygen reduction reaction, International Journal of Hydrogen Energy, 2017, 42, 14522.

M. Soleimani, S. Jalili, F. Mahfouzi, N. Kioussis, Spin-orbit torque-driven magnetization switching in 2D-topological insulator heterostructure, Europhysics Letters, 2017, 117, 37001.

S. Jalili, M. Saeedi, Study of procaine and tetracaine in the lipid bilayer using molecular dynamics simulation, European Biophysics Journal, 2017, 46, 265.

S. Jalili, M. Madah, Molecular dynamics simulation of the sliding of distamycin anticancer drug along DNA: Interactions and sequence selectivity, Journal of the Iranian Chemical Society, 2017, 14, 531.

S. Jalili, E. Moharramzadeh Goliaei, J. Schofield, K1.33Mn8O16 as an electrocatalyst and a cathode, Journal of Solid State Chemistry, 2017, 246, 388.

S. Jalili, M. Madah, Molecular dynamics simulation and free energy analysis of the interaction of platinum-based anti-cancer drugs with DNA, Journal of Theoretical and Computational Chemistry, 2016, 15, 1650054.

N. Sakhaee, S. Jalili, F. Darvish, Spherical conformational landscape shed lights on fluxional nature of cyclopentane and its derivatives, confirmed by their Raman spectra, Computational and Theoretical Chemistry, 2016, 1090, 193.

N. Sakhaee, S. Jalili, Do coordinating and solvating effects on H2 explain high concentration of H3+ in interstellar dense clouds? A molecular orbital study of hydrogen cluster ions H3+ to H21+, Journal of the Iranian Chemical Society, 2016, 13, 1561.

S. Alaei, S. Jalili, S. Erkoc, Study of electronic and magnetic properties of (Fe2O3)n clusters using density functional theory, Quantum Matter, 2016, 5, 607.

F. Molani, S. Jalili, J. Schofield, A novel candidate for hydrogen storage: Ca-decorated zigzag C3N Nanotube, International Journal of Hydrogen Energy, 2016, 41, 7431.

F. Houshmand, S. Jalili, J. Schofield, Halogenated graphdiyne and graphyne single layers: A systematic study, Physical Chemistry Research, 2016, 4, 231.

S. Jalili, M. Akhavan, J. Schofield, Effect of point defects on the properties of silicene-like BSi3 sheets from first principles, Journal of Physics and Chemistry of Solids, 2016, 95, 106.

S. Jalili, M. Saeedi, Study of curcumin behavior in two different lipid bilayer models of liposomal curcumin using molecular dynamics simulation. Journal of Biomolecular Structure & Dynamics, 2016, 34, 327.

S. Jalili, F. Houshmand, J. Schofield, Study of carrier mobility in tubular and planar graphdiyne, Applied Physics A, 2015, 119, 571.

M. Akhavan, S. Jalili, J. Schofield, Effect of diameter and chirality on the structure and electronic properties of BC2N nanotubes, Chemical Physics, 2015, 455, 88.

F. Molani, S. Jalili, J. Schofiled, A computational study of platinum adsorption on defective and non-defective silicon carbide nanotubes, Monatshefte fur Chemi- Chemical Monthly, 2015, 146, 883..

L. Karami, S. Jalili, Effects of cholesterol concentration on the interaction of Cytarabine with lipid membranes: A molecular dynamics simulation study, Journal of Biomolecular Structure & Dynamics, 2015, 33, 1254.

S. Jalili, A. Maleki, M. Akhavan, B. Najafi, J. Schofield, Free energy simulation of amylin I26P mutation in a lipid bilayer, European Biophysics Journal, 2015, 44, 37.

F. Molani, S. Jalili, J. Schofiled, Computational study of interaction of alkali metals with C3N nanotubes, Journal of Molecular Modeling, 2015, 21, 20.

S. Jamshidi, S. Jalili, H. Rafii-Tabar, Study of orotidine 5'-monophosphate decarboxylase in complex with top three OMP, BMP, and PMP ligands by molecular dynamics simulation, Journal of Biomolecular Structure & Dynamics, 2015, 33, 404.

S. Alaei, S. Jalili, S. Erkoc, Study of the influence of transition metal atoms on elctronic and magnetic properties of graphyne nanotubes using density functional theory, Fullerenes, Nanotubes and Carbon Nanostructures, 2015, 23, 494.

S. Jalili, F. Molani, J. Schofield, First principles study on energetic, structural, and electronic properties of defective g-C3N4-zz3 nanotubes, Journal of Theoretical and Computational Chemistry, 2014, 13, 1450021.

S. Jalili, E. Hosseinzadeh, J. Schofield, Study of atomic and molecular oxygen chemisorption on BC3 nanotubes with Stone-Wales defects using density functional theory, Chemical Physics, 2014, 438, 16.

S. Jalili, P. Amani, Molecular dynamics simulation study of solvation effects of water and trifluoroethanol on gamma-aminobutyric acis (GABA), Journal of Molecular Liquids, 2014, 197, 27.

S. Jamshidi, H. Rafii-Tabar, S. Jalili, Investigation into mechanism of orotidine 5'-monophosphate decarboxylase enzyme by MMPBSA/MMGBSA and molecular docking, Molecular Simulation, 2014, 40, 469.

S. Jalili, F. Molani, M. Akhavan, J. Schofield, Role of defects on structural and electronic properties of zigzag C3N nanotubes: A first-principles study, Physica E, 2014, 56, 48.

S. Jalili, A. Zeini Isfahani, R. Habibpour, DFT investigations of the interaction of oxygen reduction reaction intermediates with Au(100) and bimetallic Au/M(100) (M = Pt, Cu, and Fe) surfaces, International Journal of Industrial Chemistry, 2013, 4, 33.

S. Jalili, F. Molani, J. Schofield, Ti-coated BC2N nanotubes as hydrogen storage materials, Canadian Journal of Chemistry, 2013, 91, 598.

S. Jalili, M. Akhavan, J. Schofield, Study of titanium adsorption on perfect and defected BC3 nanotubes using density functional theory, Molecular Physics, 2013, 111, 888.

S. Jalili, L. Karami, J. Schofield, Study of base pair mutations in proline-rich homeodomain (PRH)-DNA complexes using molecular dynamics, European Biophysics Journal, 2013, 42, 427.

S. Jalili, M. Jamali, J. Schofield, Ab-initio study of Li adsorption in carbon nanotubes functionalized with amine and carboxyl groups, Chemical Physics, 2013, 418, 35.

S. Jalili, M. Akhavan, J. Schofield, Study of electronic and structural properties of BC3 nanotubes with defects, Journal of Physical Chemistry C, 2012, 116, 13225.

A. Vaez, S. Jalili, Ab initio study of defected single-walled carbon nanotubes, Journal of Computational and Theoretical Nanoscience, 2012, 9, 1059.

S. Jalili, M. Jamali, The structural and electronic properties of monovalent sidewall functionalized double-walled carbon nanotubes, Chemical Physics, 2012, 402, 91.

S. Jalili, A. Zeini Isfahani, R. Habibpour, Atomic oxygen adsorption on Au (100) and bimetallic Au/M (M = Pt and Cu) surfaces, Computational and Theoretical Chemistry, 2012, 989, 18.

S. Jalili, A. Jaberi, M. G. Mahjani, M. Jafarian, Molecular dynamics simulations of hydrogen adsorption/desorption by palladium decorated single-walled carbon nanotube bundle, Molecular Physics, 2012, 110, 361.

S. Jalili, C. Mochani, M. Akhavan, J. Schofield, Molecular dynamics simulation of a graphite-supported copper nanocluster: thermodynamic properties and gas adsorption, Molecular Physics, 2012, 110, 267.

S. Jalili, L. Karami, Study of intermolecular contacts in the proline-rich homeodomain (PRH)-DNA complex using molecular dynamics simulations, European Biophysics Journal, 2012, 41, 329.

M. Nosrati, S. Jalili, R. Sahraei, A first principle study on the electronic properties of functionalized carbon nanotubes, Digest Journal of Nanomaterials and Biostructures, 2011, 6, 1403.

S. Jalili, R. Vaziri, Study of the electronic properties of Li-intercalated nitrogen doped graphite, Molecular Physics, 2011, 109, 687.

S. Jalili, R. Ashrafi, A first principles study on transport properties of benzene-based molecular junctions: the effect of side groups and anchoring atoms, Physica E, 2011, 43, 960.

S. Jalili, M. Akhavan, Study of the Alzheimer’s Aβ40 peptide in SDS micelles using molecular dynamics simulations, Biophysical Chemistry, 2011, 153, 179.

S. Jalili, R. Vaziri, Curvature effect on the electronic properties of BN nanoribbons, Molecular Physics, 2010, 108, 3365.

S. Jalili, A. Pangh, Length dependence of electronic transport in carbon nanowires, Journal of the Iranian Chemical Society, 2010, 7, 630.

S. Jalili, A. Pangh, The effect of metal-molecule contacts on transport properties of molecules, Journal of Computational and Theoretical Nanoscience, 2010, 7, 1559.

S. Jalili, A. Pangh, The effect of metal-molecule nano-contacts with different end groups in molecular electronics, International Journal of Modern Physics B, 2009, 23, 5657.

S. Jalili, A. Jaberi, M. G. Mahjani, M. Jafarian, Investigation of hydrogen adsorption on platinum-decorated single-walled carbon nanotube using molecular dynamics simulations, International Journal of Nanoscience, 2009, 8, 425.

S. Jalili, M. Akhavan, Molecular dynamics simulation study of association in trifluoroethanol/water mixtures, Journal of Computational Chemistry, 2010, 31, 286.

S. Jalili, M. Akhavan, A coarse-grained molecular dynamics simulation of a sodium dodecyl sulfate micelle in aqueous solution, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2009, 352, 99.

R. Majidi, K. Ghafoori Tabrizi, S. Jalili, Effect of doping on electronic properties of double-walled carbon and boron nitride hetero-nanotubes, Physica B, 2009, 404, 3417.

S. Jalili, M. Akhavan, A molecular dynamics simulation study of conformational changes and solvation of Aβ peptide in trifluoroethanol and water, Journal of Theoretical and Computational Chemistry, 2009, 8, 215.

S. Jalili, A. Jaberi, M. G. Mahjani, M. Jafarian, Study of hydrogen self diffusion in platinum/palladium decorated single-walled carbon nanotubes using molecular dynamics simulations, Journal of Computational and Theoretical Nanoscience, 2009, 6, 1143.

S. Jalili, R. Ashrafi, Study of Xe adsorption on single wall silicon nanotubes using molecular dynamics simulation, Journal of Computational and Theoretical Nanoscience, 2009, 6, 737.

S. Jalili, A. Jaberi, M. G. Mahjani, M. Jafarian, Prediction of lead corrosion behavior using feed-forward artificial neural network, Journal of the Iranian Chemical Society, 2008, 5, 669.

S. Jalili, M. Jafari, J. Habibian, Effect of impurity on electronic properties of carbon nanotubes, Journal of the Iranian Chemical Society, 2008, 5, 641.

S. Jalili, R. Majidi, The effect of impurities on the electronic properties of MgO, Physica B, 2008, 403, 3522.

R. Alizadeh , S. Jalili, Study of hydrogen adsorption on FeTi using molecular dynamics simulations, Journal of the Iranian Chemical Society, 2008, 5, 425.

K. Mahnam, A. A. Moosavi-Movahedi, H. Bahrami, G. H. Hakimelahi, G. Ataie, S. Jalili, A. A. Sabouri, F. Ahmad, S. Safarian, M. Amanlou, B. Moshiri, Efficient factors in protein modification: adenosine deaminase esterification by Woodward reagent K, Journal of the Iranian Chemical Society, 2008, 5, 464.

S. Jalili, H. Aghdastinat, Study of hydrogen bonding in dihydroxyacetone and glyceraldehyde using computational methods, Journal of Molecular Structure (THEOCHEM), 2008, 857, 7.

S. Jalili, R. Majidi, K. Ghafoori Tabrizi, The effect of gas adsorption on the electronic properties of MgO and Ca-doped MgO, Journal of Theoretical and Computational Chemistry, 2007, 6, 803.

S. Jalili, M. Akhavan, Study of hydrogen-bonded clusters of 2-methoxy phenol-water, Theoretical Chemistry Accounts, 2007, 118, 947.

S. Jalili, R. Majidi, The effect of atomic hydrogen adsorption on single-walled carbon nanotubes properties, Journal of the Iranian Chemical Society, 2007, 4, 431.

S. Jalili, R. Majidi, Atomic and molecular oxygen adsorption on sodium nanoclusters, Journal of Computational and Theoretical Nanoscience, 2007, 4, 777.

S. Jalili, 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, 2007, 6, 377.

S. Jalili, R. Majidi, Study of Xe and Kr adsorption on open single-walled carbon nanotubes using molecular dynamics simulations, Physica E, 2007, 39, 166.

S. Jalili, A. Vaez, Xenon adsorption on defected single-walled carbon nanotubes, Chemical Physics Letters, 2007, 437, 233.

S. Jalili, H. Yazdanshenas, Study of proton transfer in aniline-HCl-catalyst complexes, Journal of Molecular Structure (THEOCHEM), 2006, 801, 29.

S. Jalili, M. Soleimani, Study of proton transfer between carbon-acids and amine bases using computational methods, Journal of Theoretical and Computational Chemistry, 2006, 5, 633.

S. Jalili, M. Akhavan, The study of isotope effects of chloroform and chloromethane using vibrational frequencies, Journal of Molecular Structure (THEOCHEM), 2006, 765, 105.

S. Jalili, R. Majidi, The effect of gas adsorption on carbon nanotubes properties, Journal of Computational and Theoretical Nanoscience, 2006, 3, 664.

A. A. Moosavi-Movahedi, M. Gharanfoli, S. Jalili, F. Ahmad, J. Chamani, G. H. Hakimelahi, M. Sadeghi, M. Amani, A. A. Saboury, The correlation of RNase A enzymatic activity with the changes in the distance between Nε2-His12 and Nδ1-His119 upon addition of stabilizing and destabilizing salts, The Protein Journal, 2006, 25, 117.

S. Jalili, F. Moradi, Charge transport through thiophen bithiol molecule as a molecular wire, Journal of Theoretical and Computational Chemistry, 2005, 4, 1001.

S. Jalili, H. Rafii-Tabar, Electronic conductance through organic nanowires, Physical Review B, 2005, 71, 165410.

S. Jalili, F. Moradi, Theoretical investigation of conductance properties of molecular wires, Lecture Series on Computer and Computational Sciences, 2004, 1, 223.

S. Jalili, M. Akhavan, Study of intramolecular hydrogen bonding in ortho-substituted acetanilide compounds using computational methods, Journal of Theoretical and Computational Chemistry, 2004, 3, 527.

S. Jalili, M. Tafazzoli, 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, 2003, 2, 335.

M. Tafazzoli, S. Jalili, Monte Carlo simulation of 2-ethoxyethanol in continuum configurational biased procedure: conformational analysis and association in aqueous and non-aqueous media, Theoretical Chemistry Accounts, 2002, 107, 162.

F. Matloubi Moghaddam, M. G. Dekamin, M. S. Khajavi, S. Jalili, Efficient and selective trimerization of aryl and alkyl isocyanates catalyzed by sodium p-toluenesulfinate in the presence of TBAI in a solvent-free condition, Bulletin of the Chemical Society of Japan, 2002, 75, 851.

M. Tafazzoli, S. Jalili, Study of association of 2-methoxyethanol in the aqueous phase, Theoretical Chemistry Accounts, 2001, 106, 194.

M. Tafazzoli, S. Jalili, The study of interaction of disubstituted benzenes and water by using Monte Carlo simulations, Journal of Molecular Liquids, 2000, 89, 19.

M. Tafazzoli, S. Jalili, Absolute partition coefficients for organic solutes by using Monte Carlo simulations in chloroform/water system, Chemical Physics Letters, 2000, 331, 235.

H. Gharibi, S. Jalili, T. Rajabi, Electrochemical studies of interaction between cetyltrimethylammonium bromide and α-, β-cyclodextrins at various temperatures, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 2000, 175, 361.