Research Publications
Research Publications 1. Molecular Dynamics Simulation of Single-Walled Silicon Carbide Nanotubes Immersed in Water Journal of Molecular Graphics and Modelling, 2013, xx, xx Soheila Javadian, Fariba Taghavi, Seyed MajidHashemianzadeh 2. Study of DNA base-Li doped SiC Nanotubes in Aqueous Solutions: A Computer Simulation Study Journal of Molecular Modeling, 2013,19,1605 S. Ketabi, S. M. Hashemianzadeh, M. MoghimiWaskasi 3. Effective parameters in modeling of graphene sheet Young’s modulus Modares Mechanical Engineering, 2012, 12(3), 147 4. Phase Transition Study of Confined Water Molecules inside Carbon Nanotubes: Hierarchical Multiscale Method from Molecular Dynamics Simulation to Ab Initio Calculation Journal of Molecular Graphics and Modelling, 2012, 38, 40-49 Soheila Javadian, Fariba Taghavi, Faramarz Yari, Seyed MajidHashemianzadeh
5. Computational Model of Hydrogen production by Coumarin-Dye-Sensitized Water Splitting to absorb the visible Light in a Local Electric Field Energy Conversion &Management , 2012,62, 154-164 M.M. Waskasi, S.M. Hashemianzadeh, O.M. Sarhangi, A. P. Harzandi
6. Monte Carlo Simulation of Binary Surfactant/Contaminant/Water Systems Journal of Molecular Graphics and Modelling, 2012, 36, 20-29 H. Gharibi, Z. Khodadadi, S.M. Mousavi-Khoshdel, S.M. Hashemianzadeh
7. A Combined Ab-Initio and Monte-Carlo Investigation of an Equimolar H2/He Mixture Adsorption in Silicon Nanotubes: Temperature, Pressure, and Pore Size Effects. Journal of Computational and Theoretical Nanoscience, 2012, Volume 9, Number 5, pp. 737-744 Seyedehsaleheh Razavi, Seyed Majid Hashemianzadeh, Seyedehfatemeh Razavi, Sahra Balilehvand,Faramarz Yari, and Fatemeh Sigarchi
8. The solvation study of carbon, silicon and their combination nanotubes in water solution. Journal of Molecular Modeling, 2012, Volume 18, Number 7, Pages 3379-3388 H.H. Haeri, S. Ketabi, S.M. Hashemianzadeh
9. Investigation of Hydrogen and Methane Adsorption/Separation on Silicon Nanotubes : A Hierarchical Multiscale Method from Quantum Mechanics to Molecular Simulations. Adsorption, 2012, vol: 18, no.1, 13 S. Balilevand, S.M. Hashemianzadeh, H. Karimi
10. Binding of Divalent Metal Ions to Calcium-Free Peroxidase: Thermodynamic and Kinetic Studies Chemistry & Biodiversity, 2012, 9, 1806-1822 K. Nazari, V. Kelay, A. Mahmoudi, S. M. Hashemianzadeh
11. A High-Light-Harvesting-Efficiency of NKX-2593 and NKX-2883 Coumarin Dyes in a Local Electric Field: Can a Local Electric Field Enhance Dye Sensitizer Solar Cells Efficiently? Journal of Photochemistry & Photobiology, A: Chemistry, 2011, 225, 95-105 O.M. Sarhangi, S.M. Hashemianzadeh, M.M. Waskasi, A.P. Harzandi
12. Significant enhancement in efficiency of NKX-2807 Coumarin dye by applying external electric field in dye sensitizer solar cell: theoretical study. Computational and Theoretical Chemistry, 2011, 978, 33-40 O.M. Sarhangi, S.M. Hashemianzadeh, M.M. Waskasi, A.P. Harzandi
13. Density Functional Theory Study of Carbon Monoxide Adsorption on the Inside and Outside of the Armchair Single-Walled Carbon Nanotubes , Current Applied Physics, 2011, 11(3), 776-782 K. Azizi, S.M. Hashemianzadeh, S. Bahramifar
14. Prediction of Helium and Neon Adsorption and Separation on Carbon Nanotube by Employing Monte Carlo Simulation. Journal of Molecular Modeling, 2011, 17(4), 785-794 Z. Bolboli Nojini, A.A. Rafati , S. M. Hashemianzadeh, S. Samiee
15. Modeling the adsorptive selectivity of carbon nanotube for effective separation of CO2/N2 mixtures , Journal of Molecular Modeling, 2011, 17 (5), 1163-1172 S.S. Razavi, S.M. Hashemianzadeh, H. Karimi
16. Solvation free energies of glutamate and its metal complexes: A computer simulation study , Journal of Molecular Modeling, 2011, 17(4), 889-898 S. Ketabi, H.H. Haeri, S.M. Hashemianzadeh
17. The Role of Interaction Energies in Behavior of Mixed Surfactant Systems: A Lattice Monte Carlo Simulation , Langmuir,2010, 26 (17), pp. 13786-13796 N. Poorgholami-Bejarpasi, S.M. Hashemianzadeh , S.M. Mousavi-Khoshdel , B. Sohrabi
18. Canonical Monte Carlo Simulation of Oxygen and Nitrogen Mixtures Adsorption on Single Wall Carbon Nanotube: Temperature and Pressure Effect , Journal of Computational Chemistry, 2010, 31 (7), pp. 1443-1449 A.A. Rafati , Z. Bolboli Nojini, S. M. Hashemianzadeh, N. Naghshineh
19. Effect of Ethylene Glycol on Micellization and Surface Properties of Gemini Surfactant Solutions , Colloids and surfaces: A, 2010 , 364 (1-3), pp. 87-93 B. Sohrabi, A. Bazyari , S.M. Hashemianzadeh
20. Investigation of the Mixing Behavior of Surfactants by the Lattice Monte Carlo Simulation , Journal of Molecular Modeling, 2010, 16 (9), pp. 1499-1508 N. Poorgholami-Bejarpasi, S.M. Hashemianzadeh , S.M. Mousavi-Khoshdel
21. First-Principles Study of Hydrogen Storage on Si Atoms Decorated C60 International Journal of Hydrogen Energy, 2009, 34, 2319 N. Naghshineh, S.M. Hashemianzadeh
22. Effect of the Adsorption of Oxygen on Electronic Structures and Geometrical Parameters of Armchair Single-Wall Carbon Nanotubes: A Density Functional Study Journal of Colloids and Interface Science, 2009, 336 (1), pp. 1-12 A.A. Rafati , Z. Bolboli Nojini, S. M. Hashemianzadeh
23. Temperature effects on the stochastic gating of the IP3R Calcium Release Channel: A Numerical Simulation Study. Journal of Biological Systems, 2009, 17 (4), pp. 817-852 H.H. Haeri , S.M. Hashemianzadeh , M. Monajjemi 24. The theoretical investigation of one of the derivatives of 1, 2- dithienylcyclopentene as a molecular switch Journal of Molecular Modelling, 2008, 14(4), 315-323 M.A. Safarpour , S.M. Hashemianzadeh, A. Kasaeian
25. Theoretical Study of the Adsorption of Nitrogen Monoxide on Single Wall Carbon Nanotubes. J. Phys. Chem. C, 2008, 112(10), 3597-3604 A.A. Rafati , Z. Bolboli Nojini, S. M. Hashemianzadeh, N. Naghshineh
26. Molecular Interactions of Cationic and Anionic Surfactants in Mixed Monolayers and Aggregates J. Phys. Chem.B, 2008,112 (47), 14869–14876 B. Sohrabi , H. Gharibi , B. Tajik , S. Javadian , M. Hashemianzadeh
27. DFT-Based QSAR Study of Valproic Acid and its Derivatives QSAR Combinatorial Science, 2008, 27(4) , 469 - 474 M. Hashemianzadeh , M.A. Safarpour , K. Gholamjani-Moghaddam, A.R. Mehdipour
28. Theoretical study of the interactions between isolated DNA bases and various IA and IIA ions by ab initio calculations. Monatshefte fur Chemie, 2008, 139, 89-100 S.M. Hashemianzadeh , S. Faraji , A.H. Amin , S. Ketabi
29. Lattice Monte Carlo simulation of dilute ionic surfactants Journal of Molecular Liquids , 2008, 138(1-3), 147-154 S.M. Hashemianzadeh, H. Gharibi , S.M. Mousavi-Khoshdel, B. Sohrabi , M.A. Safarpoor
30. Host-guest inclusion complexes of local anesthetic drugs (procaine hydrochloride and butacaine hydrochloride) with alpha- and beta-cyclodextrins: Semi-empirical studies. Monatshefte fur Chemie, 2008, 139(7), 764-771 S. M. Hashemianzadeh, A.A. Rafati , Z. Bolboli Nojini,
31. A New Model to Study the Phase Transition from Microstructures to Nanostructures in Ionic/Ionic Surfactants Mixture J. Phys. Chem. B, 2007, 111(34); 10069-10078 B. Sohrabi , H. Gharibi , S. Javadian , S.M. Hashemianzadeh
32. Theoretical study of the inclusion complexes of α and β-cyclodextrins with decyltrimethylammonium bromide (DTAB) and tetradecyltrimethylammonium bromide (TTAB) Journal of Molecular Liquids , Volume 130, Issue 1-3, 1 January 2007, Pages 104-107 A.A. Rafati , Z. Bolboli Nojini, S. M. Hashemianzadeh
33. A stochastic Simulation Study of Inositol 1, 4, 5-trisphosphate receptor (IP3R) Calcium Release channel. Computational Biology and Chemistry, Volume 31, Issue 2, 1 April 2007, Pages 99-109 H.H. Haeri , S.M. Hashemianzadeh , M. Monajjemi
34. Complexation between a Macromolecule and an Amphiphile by Monte Carlo Technique J. Phys. Chem. B, 2006, 110, 13547-13553 H. Gharibi , R. Behjatmanesh-Ardakani , S.M. Hashemianzadeh , S.M. Mousavi-Khoshdel
35. Further Study on the Micellization of a Symmetric Amphiphile Using the Monte Carlo Technique. Bulletin of the Chemical Society of Japan, Vol. 79, 2006 , No. 9 pp.1355-1361 H. Gharibi , R. Behjatmanesh-Ardakani , S.M. Hashemianzadeh , B. Sohrabi , S. Javadian
36. Simulation of DNA Bases in Water: Comparison of the Monte Carlo Algorithm Biochemistry Moscow, 2006, Volume 71, Number 1, pp. S1-S8 M. Monajjemi, S. Ketabi , M. Hashemian Zadeh , A. Amiri
37. Study of thermodynamic parameters in amphiphilic systems by lattice Monte Carlo: effect of tails and heads Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta ), 2006, Volume 115, Number 1,Pages 1-17 H. Gharibi , R. Behjatmanesh-Ardakani , S.M. Hashemianzadeh , S.M. Mousavi-Khoshdel , S. Javadian , B. Sohrabi,
38. A Simulation Study of Calcium Release Channel Journal of Physical and Theoretical Chemistry,2005, Volume 3, Number 2, Pages 141-147. H.H. Haeri , S.M. Hashemianzadeh , M. Monajjemi
39. Hydration energy of adenine,guanine,cytosine and thymine:Monte Carlo Simulation Journal of Physical and Theoretical Chemistry, 2004, Volume 1, Number 2, Pages 65-73. S. Ketabi , S.M. Hashemianzadeh , M. Monajjemi
40. Investigation of interaction of cationic surfactant with HSA in the presence of alcohols using PFG-NMR and potentiometric technique Colloids and surfaces: A physicochemical and engineering aspects 2004, vol.232 No.1, Pages 77-86. H. Gharibi, S. Javadian, M. Hashemianzadeh
41. Study of the electrostatic and steric contributions to the free energy of ionic/nonionic mixed micellization. Colloids and surfaces: A physicochemical and engineering aspects 244, 2004, 187–196 H. Gharibi , B. Sohrabi, S. Javadian, M. Hashemianzadeh
42. Determination of Interaction Parameters In Mixed Surfactant System using a Monte Carlo Simulation Technique. Journal of Colloid and Surfaces A, 196, 2002, 31 H. Gharibi , M. Hashemianzaheh , B.M. Razavizadeh ,
43. New approach for the studies of physiochemical of parameters of interaction of Triton-X100 with cationic surfactants. Journal of Colloid and Surfaces A, 174, 2000, 375 H. Gharibi , B.M. Razavizadeh , M. Hashemianzaheh
Top 25 Hottest Articles
Significant enhancement in efficiency of NKX-2807 Coumarin dye by applying external electric field in dye sensitizer solar cell: theoretical study. Computational and Theoretical Chemistry , 2011, 978, 33-40
Effect of the Adsorption of Oxygen on Electronic Structures and Geometrical Parameters of Armchair Single-Wall Carbon Nanotubes: A Density Functional Study Journal of Colloids and Interface Science, 2009, 336 (1), pp. 1-12
Lattice Monte Carlo simulation of dilute ionic surfactants Journal of Molecular Liquids , 2008, 138(1-3), 147-154
A stochastic Simulation Study of Inositol 1, 4, 5-trisphosphate receptor (IP3R) Calcium Release channel. Computational Biology and Chemistry, Volume 31, Issue 2, 1 April 2007, Pages 99-109 |
Research Interests
| Research Interests |
Computational chemistry (Molecular Simulation, Ab initio calculations) in the following subjects: Molecular simulation(Monte Carlo $ Molecular Dynamics) in these subjects: • Nanotechnology • Gas storage • Surfactants and Polymers • Solutions • Biological systems • Chemical Kinetics
Quantum Chemical Study in these subjects: • Nanotechnology • Gas storage • Complex Reactions • Solutions • Drug Design |
Experiences & Activities
| Experiences & Activities |
* Strong background in theoretical and computational chemistry * Strong background in statistical mechanics, including experience with Monte Carlo and molecular dynamics simulations
* Strong background in ab initio calculations
* Experience in scientific programming (Fortran90,), and familiarity with UNIX/Linux operating system. |
Softwares written
| Softwares written: |
* Monte Carlo simulation software has been written by our research group on Micellization and Self-Assembly in the Fortran 90 language. We have also published some papers in this area.
* Monte Carlo simulation software has been written by our research group on Gas Storage in nanostructures.
* Stochastic Simulation software has been written by our research group on IP3R Calcium Release channel. |
Attending Workshops
| Attending Workshops |
1) ISO 9002 (2003) ,Held by Shahrood University Of Technology, Shahrood, Iran
2) Quantum Chemistry (2002), Held by Department of chemistry, Shiraz University, Shiraz, Iran
3) Monte Carlo Simulation (Path Integral). (2002), Held by Department of chemistry, Tehran University, Tehran, Iran
4) Research Methods in Science (2002), Held by Shahrood University Of Technology, Shahrood, Iran
5) Statistical Mechanics (2001), Held by Department of chemistry, Isfahan University of Technology, Isfahan, Iran |
Attending Workshops
| Attending Workshops |
1) ISO 9002 (2003) ,Held by Shahrood University Of Technology, Shahrood, Iran
2) Quantum Chemistry (2002), Held by Department of chemistry, Shiraz University, Shiraz, Iran
3) Monte Carlo Simulation (Path Integral). (2002), Held by Department of chemistry, Tehran University, Tehran, Iran
4) Research Methods in Science (2002), Held by Shahrood University Of Technology, Shahrood, Iran
5) Statistical Mechanics (2001), Held by Department of chemistry, Isfahan University of Technology, Isfahan, Iran |
Proceedings
| Proceedings |
1. Monte Carlo Simulation of Mixed Surfactants , The First Conference and Workshop on Mathematical Chemistry(Tarbiat Modaress, Iran 2008)
2. Monte Carlo Simulation study of Hydration Energy of Glutamate and Its Metal Ion Compounds. The First Conference and Workshop on Mathematical Chemistry(Tarbiat Modaress, Iran 2008)
3. Study of Aggregation Behavior of Surfactants in Mixed Solvents by Canonical Monte Carlo Simulation Technique. The First Conference and Workshop on Mathematical Chemistry(Tarbiat Modaress, Iran 2008)
4. Kinetic and Mechanistic Study of the Homogenous Reactions of Ozone with Fe and Mn Ions by Ab-initio Calculations. The First Conference and Workshop on Mathematical Chemistry(Tarbiat Modaress, Iran 2008)
5. A Numerical Simulation on the IP3R Calcium Ion Release Channel: Effect of Temperature on the Stochastic Gating. The First Conference and Workshop on Mathematical Chemistry(Tarbiat Modaress, Iran 2008)
6. Helium, Neon, Argon and Hydrogen Mixture Adsorption from Canonical Monte Carlo Simulation: Temperature and Pressure Effect. The First Conference and Workshop on Mathematical Chemistry(Tarbiat Modaress, Iran 2008)
7. Monte Carlo Simulation of Methane and Tetra Fluoro Carbon on Single, Walled Carbon Nanotube , International Conference for Computational Methods in Science and Engineering 2007 (ICCMSE 2007)
8. Studying the effect of Poly Ethylen Glycohol(PEG) on the nanostructure formation in ionic surfactants solution, Second International Symposium of Micro and Mesoporous Material, Varna(2007)
9. Host-guest inclusion complexes of the local anesthetic drugs procaine hydrochloride and butacaine hydrochloride with alpha- and beta-cyclodextrins: Semi-empirical studies Second International Symposium of Micro and Mesoporous Material, Varna(2007)
10. Monte Carlo Simulation of Hydrogen and Methane Mixture Storage on Single Walled Carbon Nanotubes. Second International Symposium of Micro and Mesoporous Material, Varna(2007)
11. Investigation of the Mixing Behavior of Surfactants by the Lattice Monte Carlo Simulation The First Iranian Thermodynamics Conference (2007)
12. Investigation of phase transition in mixed amphiphiles solution by Monte Carlo Simulation. The First Iranian Thermodynamics Conference (2007)
13. Monte Carlo Simulation of adsorption of helium, neon, and argon on single walled carbon nanotubes: temperassure and pressure effect The First Iranian Thermodynamics Conference (2007)
14. Polymer effect on thermodynamic and interfacial properties of cationic surfactants in aqueous solutions. The First Iranian Thermodynamics Conference (2007)
15. A Calcium channel study: stochastic simulation and selectivity of the channel 7th Iranian Biophysical chemistry conference (2006)
16. Calculation of the solvation energy of the DNA bases by computer simulation methods 7th Iran Biophysical Chemistry conference (2006)
17. The study of polymer effects on nanostructures size in the mixed cationic-anionic surfactants Australian Colloid and interface symposium (2006)
18. The Investigation of Electronic Properties of 1,2-dithienylcyclopenten as a Nanoswitch 1st International Congress on Nanoscience and Nanotechnology (2006), Iran
19. Theoretical Study of Chemical Kinetic and Mechanism of Homogenous Ozone Reaction International Conference in Environmental Chemistry, India (2005)
20. Theoretical Study of Inclusion Complexes of Alpha and Beta Cyclodextrins with DTAB. 8th Iranian Physical Chemistry Seminar (2005)
21. Theoretical Study of the OCM Reaction , 8th Iranian Physical Chemistry Seminar (2005)
22. Homogenous Catalysis Ozonation , 3rd Iranian Seminar of Chemistry and Environment (2005)
23. Theoretical Study of the Interactions between the Isolated DNA Bases, 8th Iranian Physical Chemistry Seminar (2005)
24. A Stocastic Simulation Study of Cacium IP3R Chanel, 8th Iranian Physical Chemistry Seminar (2005)
25. Evaluation of the Thermodynamic Properties of Cavity Formation, 8th Iranian Physical Chemistry Seminar (2005)
26. Theoretical and Experimental Approaches to Evaluate the Intermolecular Hydrogen Bonding Ability of Phenol as a Proton Donor and Some Proton Acceptors , 8th Iranian Physical Chemistry Seminar (2005)
27. Active Sites in DNA Bases: A Monte Carlo Simulation Study, 8th Iranian Physical Chemistry Seminar (2005)
28. Nanostructure Formations and Phase Separation in Mixed Surfactant Solutions , 1st Iran-Germany Joint Seminar on Nanostructured materials (2004), Iran
29. Quantum Chemical Study of Structures and Reaction Mechanisms of Novel Heterocyclic Systems Science Conference (2004), Yemen
30. Non-ideality in Nonionic Surfactants by Lattice Monte Carlo Simulation, 14th Iranian Chemistry & Chemical Engineering Congress (2004), Iran
31. Recombination of Calcium-Free Peroxidase with Ca2+: A Kinetic Study , 14th Iranian Chemistry & Chemical Engineering Congress (2004), Iran
32. Thermodynamic Study of Mixed Surfactant Systems by the Monte Carlo Simulation Technique 2nd International Conference on Chemistry and its Applications (2003), Doha-Qatar
33. Quantum Chemical Study of the OCM Reaction on the MgO and Li-Doped MgO Catalysts, 2nd International Conference on Chemistry and its Applications (2003), Doha-Qatar
34. Study of Aggregation of Ionic Surfactants by the Metropolis Monte Carlo Simulation Technique. 2nd International Conference on Chemistry and its Applications (2003), Doha-Qatar
35. Study of Phase Diagram of the Oil-Water Mixed Surfactant System by the Monte Carlo Simulation Technique , 3rd Physical Chemistry Seminar held by the Iranian Universities’ Faculties (2003), Iran
36. A New Theoretical Model for Studying Ionic Surfactants by Monte Carlo Simulation, 6th Seminar of Physical Chemistry (2002), Iran
37. Study of Thermodynamics of Aggregation in Mixed Surfactant Systems by Monte Carlo Simulation , 6th Seminar of Physical Chemistry (2002), Iran
38. The Synergism Effect on ORR with Low Loading of Electrocatalyst, 6th Seminar of Physical Chemistry (2002), Iran
39. Study of the Potential Models in Supercritical Systems, 10th Iranian Seminar of Analytical Chemistry (2001) |