۱۳۹۶/۰۶/۳۱
CV
First Name : Afshan
Last Name : Mohajeri
Date of Birth : ---
Marrital Status : Married
Last Academic Degree : Ph.D
Date of Employment : 2003
Academic Rank : Professor
Department : Chemistry
College : College of Sciences
Address :
Phone :
Cell Phone :
Email : amohajeri@shirazu.ac.ir
Favorites : Theoretical and quantum Chemistry, Density functional theory, Molecular interactions, Nanostructures, Gas sensors, Solar cell

Education Qualifications
MSc
Field: Physical chemistry
Shiraz university (Iran)
Years: 1999 to 2002
BSc
Field: Physical Chemistry
Shiraz university (Iran)
Years: 1996 to 1998
BA
Field: Pure chemistry
Shiraz university (Iran)
Years: 1992 to 1996

Honor And Awards
1-Outstanding Faculty in Education (2016)
2-Visiting Professor at Harvard University-USA (2015)
3-Distinguished research Professor at Shiraz University (2014)
4-Distinguished student in PhD (First Rank) (2003)
5-Distinguished student in MSc (First Rank) (1999)
6-Distinguished student in B.S. (Third rank) (1998)

Published Papers in Academic Journals
1- Aminsafaee S, Mohajeri A, Eskandari K (2017) "Endohedral pnicogen and triel bonds in doped C60 fullerenes " New J. Chem. :-
2- Mohajeri A, Laridashti N (2017) "Molecular adsorption of hydrogen peroxide on N- and Fe-doped titania nanoclusters " Applied Surface Science 407:121-129
3- Omidvar A, Mohajeri A (2017) "Decoration of doped C 60 fullerene with alkali metals: Prototype nanomaterial with enhanced binding energy toward hydrogen " International Journal of Hydrogen Energy 42:12327-12338
4- Mohajeri A, Shahsavar A (2017) "Tailoring the optoelectronic properties of graphyne and graphdiyne: nitrogen/sulfur dual doping versus oxygen containing functional groups " Journal of Materials Science 52:5366-5379
5- Mohajeri A, Manshour P, Mousaei M (2017) "A Novel Topological Descriptor Based on the Expanded Wiener Index: Applications to QSPR/QSAR Studies " Iranian J. Math. Chem. 8:107-135
6- Mohajeri A, Haghshenas F (2016) "Global reactivity and site selectivity of (TiO2)n nanoclusters (n = 5–10) toward hydrogen peroxide " Materials Chemistry and Physics 183:326-333
7- Mohammadpoor Z, Safavi A, Omidvar A, Mohajeri A, Mobaraki N, Shamsipour M (2016) "Carbon nanodots as fluorescent platforms for recognition of fluoride ion via the inner filter effect of simple arylboronic acids. Experimental and theoretical investigations " Journal of Fluorine Chemistry 190:12-22
8- Mohajeri A, Shahsavar A (2016) "Li-decoration on the edge oxidized graphyne and graphdiyne: A first principles study " Computational Materials Science 115:51-59
9- Mohajeri A, Omidvar A (2016) "Reply to the Comment on: Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells -a DFT study " Physical Chemistry Chemical Physics 18:4219-4220
10- Hemmateenejad B, Shojaeifard Z, شمسي پور , Neymeyr K, Sawall M, Mohajeri A (2015) "Solute-induced perturbation of methanol–water association " RSC Advances 5:71102-71108
11- Omidvar A, Mohajeri A (2015) "Decorated graphyne and its boron nitride analog as versatile nanomaterials for CO detectio " Molecular Physcis 113:3900-3908
12- Mohajeri A, Omidvar A (2015) " Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells – a DFT study " Physical Chemistry Chemical Physics 17:22367-22376
13- Omidvar A, Mohajeri A (2015) "Promotional effect of the electron donating functional groups on the gas sensing properties ofgraphene nanofakes " RSC Advances 5:54535-54543
14- Mandegani Z, Asadi M, Asadi Z, Mohajeri A, Iranpoor N, Omidvar A (2015) "A nano tetraimine Pd(0) complex: synthesis, characterization, computational studies and catalytic applications in the Heck–Mizoroki reaction in water " Green Chemistry 17:3326-3337
15- Mohajeri A, Omidvar A (2015) "Size evolution study of the electronic and magnetic properties of MgO nanoclusters " Physical Chemistry Research 3:89-98
16- Mohajeri A, Bitaab N (2015) "Investigating the nature of intermolecular and intramolecular bonds in noble gas containing molecules " International Journal of Quantum Chemistry 115:165-171
17- Mohajeri A, Fallahzadeh R (2015) "Tuning the halogen-hydride interaction: the role of halogen and metal environments " Molecular Physics 113:463-472
18- Mohajeri A, Bozorgizade T (2014) "Ammonia nanotubes and their interactions with coinage metals " Chemical Physics 441:159-165
19- Omidvar A, Mohajeri A (2014) "Edge-functionalized graphene nanoflakes as selective gas sensors " Sensors & Actuator B- Chemical 202:622-630
20- Mohajeri A, Khademi A (2014) "Probing the sensing property of ice nanotubes toward atmospheric gas " Computational and Theoretical Chemistry 1038:49-53
21- Mohajeri A, Omidvar A (2014) " Dernsity functional theory study on the static dipole polarizability of boron nitride nanotubes: single wall and coaxial systems " Journal of Physical Chemistry C 118:1739-1745
22- Mohajeri A, Baresh I, Alipour M (2013) "Prediction and characterization of halogen–hydride interaction in CunHn...ClC2Z and CunH...ClC2Z complexes (n =2–5; Z = H, F, CH3) " Struct. Chem. 24:339-348
23- Mohajeri A, Mahmoodi M (2013) "Structure and energetics of Li/Na, Li/K, and K/Na bimetallic hexamers " Journal of Iranian Chemical Society 0261:13738-13747
24- Alipour M, Mohajeri A (2013) "Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange " Int. J. Quantum Chem. 113:1803-1811
25- Alipour M, Mohajeri A (2012) "On the utility of momentum space in the density functional theory description of the steric effects " Mol. Phys. 110:2895-2899
26- Alipour M, Mohajeri A (2012) "On the electronic spectra and optical properties of [(eta5-C5H5)(L)2M(GaMe2)] complexes (M = Fe, Ru, Os; L = CO, PMe3): A theoretical approach " J. Organomet. Chem. 718:57-63
27- Mohajeri A, Alipour M (2012) "Product of position and momentum Fisher information measures under homogeneous potentials " Chem. Phys. 405:186-188
28- Mohajeri A, Ebady M (2012) "Nano Structures of Group13-15 Mixed Heptamer Clusters: A Computational Study " Journal of Physical Chemistry A 116:4678-4686
29- Mohajeri A, Alipour M (2012) "B2-PPW91: A promising double-hybrid density functional for the electric response properties " J. Chem. Phys. 136:124111-124114
30- Alipour M, Mohajeri A (2012) "On the relationship between one electron potential and densities of Shannon entropy and Fisher information in position and momentum spaces " Chem. Phys. 392:105-106
31- Mohajeri A, Alipour M (2012) "Time-dependent density functional theory benchmarking for the calculations of atomic spectra: Efficiency of exc-ETDZ basis set " Theor. Chem. Acc. 131:1148-1157
32- Alipour M, Mohajeri A (2012) "From density functional steric analysis and molecular electrostatic potential to the estimation of etherification rate constant " J. Phys. Org. Chem. 25:797-802
33- Alipour M, Mohajeri A (2011) "Onicescu information energy in terms of Shannon entropy and Fisher information densities " Mol. Phys. 110:403-405
34- Mohajeri A, Alipour M (2011) " Assessment of long-range corrected density functionals for dipole polarizability calculations of MX (M = Y-Cd; X = F, Cl, Br ) molecules " J. Comput. Methods Sci. Eng. 11:301-311
35- Mohajeri A, Shahamirian M (2011) "Pi-electron delocalization in aza derivatives of naphthalene and indole " Computational and Theoretical Chemistry 976:19-29
36- Alipour M, Mohajeri A (2011) "Linear optical properties and their bond length dependence of yttrium bromide from ab initio and density functional theory calculations " Chem. Phys. 387:5-10
37- Alipour M, Mohajeri A (2011) "Kinetic component of the correlation energy density functional: A quantitative description from information theory " Mol. Phys. 109:1967-1973
38- Mohajeri A, Ashrafi A (2011) "Structure and Electronic Properties of Amino Acid Ionic Liquids " Journal of Physical Chemistry A 115:6589-6593
39- Mohajeri A, Alipour M, Mousaee M (2011) "Halogen-Hydride interaction between Z-X (Z = CN, NC; X = F, Cl, Br) and H-Mg-Y (Y = H, F, Cl, Br, CH3 ) " J. Phys. Chem. A 115:4457-4466
40- Alipour M, Mohajeri A (2011) "On the performance of density functional schemes for computing the static dipole polarizability of 4d transition-metal monohalides " Mol. Phys. 109:1439-1452
41- Mohajeri A, Alipour M, Ahmadi M (2011) "A graph theory study on (ZnS)n (n = 3–10) nanoclusters " Chem. Phys. Lett. 503:162-166
42- Mohajeri A, Alipour M (2011) "Zinc selenide nanoclusters: Static dipole polarizability and electronic properties " Int. J. Quantum Chem. 111:3888-3896
43- Mohajeri A, Alipour M (2011) "On the optical, electronic and structural properties of zinc sulfide nanoclusters " Int. J. Quantum Chem. 111:3841-3850
44- Alipour M, Mohajeri A (2010) "Computational insight into the static and dynamic polarizabilities of aluminum nanoclusters " J. Phys. Chem. A 114:12709-12715
45- Mohajeri A, Shahamirian M (2010) "Substituent effect on local aromaticity in mono and di-substituted heterocyclic analogs of naphthalene " Journal of Physical Organic Chemistry 23:440-450
46- Mohajeri A, Shahamirian M (2010) "Theoretical Study of Diels-Alder Reaction: Role of Substituent in Regioselectivity and " Journal of Iranian Chemical Society 7:554-563
47- Mohajeri A, Davari N (2010) "Electron delocalization and aromaticity variations in the stacked " Structural Chememistry 21:1069-1078
48- Alipour M, Mohajeri A (2010) "Molecular electrostatic potential as a tool for evaluating the etherification rate constant " J. Phys. Chem. A 114:7417-7422
49- Mohajeri A, Shahamirian M (2010) "- The role of substituent on the aromaticity variation of mono and di-substituted aza analogues of indole " Journal of Molecular Structure THEOCHEM 951:72-76
50- Mohajeri A, Alipour M (2010) "Conceptual density functional theory study on dichloropyridines as ambiphilic molecules " Struct. Chem. 21:727-733
51- Mohajeri A, Alipour M (2009) "Estimation of atomic correlation energies from the electron density at the nucleus and atomic additivity of the correlation energy in molecules " J. Mol. Struct. (Theochem) 907:115-118
52- Mohajeri A, Alipour M (2009) "Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules " Chem. Phys. 360:132-136
53- Mohajeri A, Asemani S (2009) "Theoretical investigation on antioxidant activity of vitamins and phenolic acids for designing a novel antioxidantT " Journal of Molecular Structure 930:15-20
54- Mohajeri A, Alipour M (2009) "Information energy as an electron correlation measure in atomic and molecular systems " Int. J. Quantum Info. 7:801-809
55- Mohajeri A, Zare A (2009) "Design of nanoscale molecular wire based on diphenylacetylene: Role of linkage " Computational Material Science 45:935-940
56- Mohajeri A, Pakiari A, Bagheri N (2009) "Theoretical studies on the nature of bonding in sigma-hole complexe " Chemical Physics Letters 467:393-397
57- Pakiari A, Mohajeri A, Siahrostami S (2008) "Application of Density Functional Theory for evaluation of standard two-electron " Journal of Molecular Structure THEOCHEM 870:10-14
58- Mohajeri A, Ashrafi A (2008) "Aromaticity in terms of ring critical point " Chemical Physics Letter 458:378-383
59- Mohajeri A, Hemmateenejad B (2008) "Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS " Journal of Molecular Graphics and Modelling 26:1057-1065
60- Mohajeri A, Dinpajooh M (2008) "Structure-toxicity relationship for aliphatic compounds using quantum topological descriptors " Journal of Molecular Structure THEOCHEM 855:1-5
61- Mohajeri A, Fadaee Nobandegani F (2008) "Detection and Evaluation of Hydrogen Bond Strength in Nucleic Acid Base Pairs " Journal of physical chemistry A 112:281-295
62- Hemmateenejad B, Mohajeri A (2008) "Application of Quantum topological molecular similarity descriptors in QSPR study of O-methylation of substituted phenols, " Journal of Computational Chemistry 29:266-274
63- Mohajeri A, Dasmeh P (2007) "Evaluating the nature of chemical bonds based on probabilistic models " International Journal of Moderc Physcis C 11:1795-1809
64- Hemmateenejad B, Mohajeri A (2007) "Multi-way Analysis of Quantum Topological Molecular Similarity Descriptors for Modeling Acidity Constant of Some Phenolic Compounds, " Chemical Biology and Drug Design 70:413-423
65- Mohajeri A, Jenabi M (2007) "Singlet and triplet potential energy surfaces of C3H2 " Journal of Molecular Structure THEOCHEM 820:65-73
66- Mohajeri A, Karimi E (2006) "AIM and NBO analyses of cation–pi interaction " Journal of Molecular Structure THEOCHEM 774:71-76
67- Mohajeri A, Abbasi M (2006) "Metal ion-Ligand Interaction: HSAB Principle versus NBO and AIM view points " Journal of Theoretical and Computational Chemistry 5:1-12
68- Mohajeri A (2005) "The gas-phase proton affinity: Basis set and correlation effects " Lecture Series on Computer and Computational Sciences 4:410-413
69- Mohajeri A, Shakerin N (2004) "The gas-phase acidity and intramolecular hydrogen bonding in oxalic acid " Journal of Molecular Structure THEOCHEM 711:167-172
70- Mohajeri A (2004) "Theoretical evidences for resonance-assisted hydrogen bonding " Journal of Molecular Structure THEOCHEM 678:201-205
71- Pakiari A, Mohajeri A (2004) "Moller–Plesset perturbational self-consistent field theory " Journal of Molecular Structure THEOCHEM 684:15-20
72- Pakiari A, Mohajeri A (2003) "Ab initio study of multi hydrogen bonds " Journal of Molecular Structure THEOCHEM 620:31-36
73- Pakiari A, Mohajeri A (2003) "Density functional theory on floating spherical Gaussian orbital method " Internation Journal of Modern Physics C 13:1095-1103
74- Pakiari A, Mohajeri A (2002) "Ab initio study of three- and five-electron bond molecules, and introducing a new chemical representation " Journal of Molecular Structure THEOCHEM 588:155-163
75- Pakiari A, Mohajeri A (2002) "A study of the orbital description of pi-bonds in molecules by the FSGO method " Journal of Molecular Structure THEOCHEM 583:31-43

Papers and Abstracts in Conference Proceedings
1-Omidvar A, Mohajeri A "Graphene nanoflake as a potentialel electronic sensor for nitrogen monooxide " 17th Iranian Physical Chemistry Conference (2014)
2-Alipour M, Mohajeri A "Conceptual density functional theory description of etherification rate constant " 14th Iranian Physical Chemistry Conference (2011)
3-Alipour M, Mohajeri A "Zinc chalcogenide nanoclusters: stability and electronic properties " International Congress on Nanoscience and Nanotechnology (2010)
4-Mohajeri A, Ebady M "Density functional study of group 13-15 nanorods " The 13th Iranian Physical Chemistry Conference (2010)
5-Mohajeri A, Ashrafi A "Aromaticity in terms of ring critical point properties " The 13th Iranian Physical Chemistry Conference (2010)
6-Mohajeri A, Davari N "Aromaticity variation in stacked nucleic acid base pairs " The 13th Iranian Physical Chemistry Conference (2010)
7-Mohajeri A, Shahamirian M "Substituent effect on local aromaticity in mono and di-substituted aza analogs of Indole " The 13th Iranian Physical Chemistry Conference (2010)
8-Mohajeri A, Mahmoodi M "Theoretical study of structural properties in alkali metal clusters " The 13th Iranian Physical Chemistry Conference (2010)
9-Mohajeri A, Alipour M "From information theories to electron correlation energy " The 13th Iranian Physical Chemistry Conference (2010)
10-Mohajeri A, Alipour M "Cusp at the nucleus for the Dunning's correlation consistent basis sets " The 3rd Conference and Workshop on Mathematical Chemistry (TCWMC) (2010)
11-Mohajeri A "Design of nanoscale molecular wire based on diphenyl acethylene " 12th Iranian Physical Chemistry Conference (2009)
12-Mohajeri A, Alipour M "Estimation of atomic and molecular correlation energies from the electron density at the nucleus " 12th Iranian Physical Chemistry Seminar (2009)
13-Mohajeri A, Dasmeh P "Application of Fuzzy theory for the evaluation of bond nature " 11th Iranian Physical Chemistry Conference (2008)
14-Mohajeri A, Dinpajooh M "Quantum Topological Molecular Similarity Study of Toxicity " 10th Physical Chemistry Conference (2007)
15-Mohajeri A "Bifurcated Hydrogen bonding in nucleic acid base pairs " 9th Iranian Physical Chemistry Conference (2006)
16-Mohajeri A, Shakerin N "The gas phase acidity and intramolecular hydrogen bonding in oxalic acid " 8th Iranian Physical Chemistry Conference (2005)
17-Mohajeri A "The gas phase proton affinity: basis set and correlation effects " International conference of computational methods in sciences and engineering (2005)
18-Mohajeri A "Theoretical Evidence For Resonance-Assisted Hydrogen Bonding " 7th Iranian Physical Chemistry Conference (2004)

Books


Courses Taught
Bachelor's
General Chemistry 1
Physical Chemistry2
Quantum Chemistry Fundamentals
Molecular Spectroscopy
Chemical Engineering General Chemistry
Physical Bio Chemistry
Basic General Chemistry
Computer Applications in Chemistry
Master's
Molecular Spectroscopy
Quantum Chemistry 1
Quantum Chemistry 2
PhD
Molecular Spectroscopy 1 (PhD)
Molecular Spectroscopy 2 (PhD)
Chemical Valance
Quantum Chemistry 2 (PhD)
Quantum Chemistry 3 (PhD)

Graduate Thesis Advisor (32)
PhD
Student FullName Subject Defense Year
MSc
Student FullName Subject Defense Year
Graduate Thesis Advisor (84)
Azin Shahsavar Modified carbon nanostructures and borophenes for energy sاtorage applications
Akbar Omidvar Theoretical Study on the Design and Applications of Nanomaterials for Solar cell, Gas Sensor, Optoelectronic and Hydrogen Storage Devices
Mojtaba Alipour ۱- Density functional theory: Prospects and Applications ۲- On the optical, electronic and structural properties of some nanoclusters
Mozhgan Shahamirian Theoretical studies on special types of organic reactions & Properties of organic compounds
Soode Amigh Carbon based nanocarriers for drug delivery applications
Maryam Salarhaji Quantum Chemical Study on Subnanoparticles: Small Titanium Clusters (Tin, n=۲-۵) as Model Catalysts for Activating Chemical Bonds
Mahnaz Jabbarzadeh Sani Relativistic investigation of structural and electronic properties of small Au clusters : A density functional study
Nasim Hasani Part A: A Theoretical Study on the Reaction of O۲ with NO on the Surface of Iridium Nano–Clusters , Part B: A Theoretical Study on the Dynamics and Kinetics of Some Reactions Involve in Hydrogen Flame
PhD
Student FullName Subject Defense Year
Fatemeh Keshavarz Part A: Methanol Production through CO۲ Hydrogenation over Cu-Based Layered Double Hydroxides Catalyst, Part B: Dynamics of the CH Reaction with O۲, Part C: Dynamics and Kinetics of the NH۲ Reaction with HO۲
Marziyeh sadat Masoumpour Part A: A Theoretical Study on the Kinetics of the Reaction of HO۲+H۲S ,Part B: A Theoretical Study on the Dynamics and Kinetics of the Reactionof H۲S+O
Maryam Bahrami Study of Bulk and Surface properties of Quaternary Ammonium-based Ionic Liquids by Molecular Dynamics Simulation
Fazlolah Eshghi Theoretical study of vanadium/nickel clusters and their interaction with some small molecules
Vahid Zarei Part A: Hydrogen Formation from Hydrocarbons by High Frequency, High Voltage and Low Current Spark Discharge Plasma: Methane, Ethylene and Natural Gas Conversion Part B: A Theoretical Study on the Kinetics of Amidogen Radical (NH۲) with Ozone (O۳) Reaction
Saba Shariati Quantum Chemical Study on Sub-Nanoparticles: Small Chromium and Copper Clusters as Model Catalysts for Activating Chemical Bonds
Elham Dehghanpisheh Quantum Mechanical Investigation of Structures and Properties of Co, Co/Cr Small Clusters and Their Interactions with O۲ and C۲H۴
Farideh Pahlavan Theoretical study of electronic structure of small transition metal clusters and their interaction with some small organic molecules
Tahereh Sedghamiz Molecular Dynamics Simulation of Inclusion Complexes Involving Cyclodextrin and Cucurbituril Type Molecules: Chiral Recognition of Propranolol and Naproxen
Sayed mostafa Hosseini Prediction of Thermodynamic Properties of Various Fluids in Wide Ranges of Temperature and Pressure: Normal Fluids, Ionic Liquids, Molten Metals and Liquid polymers
Seyede Maryam Mortazavi A Theoretical Investigation on the Potential Enegy Surface, Kinetics and Mechanism of H۲S ‏+ O۳ Reaction& A Theoretical Study on the Dynamics of the C۲H۴+ S Reaction on an Interpolated Potential Energy Surface
Saiedeh Taslimian
Fatemeh Fadaei nobandegani Study of phase equilibria and thermodynamic properties of various mixtures including: normal fluids, refrigerants, and ionic liquids: Measurement and Prediction
Hedayat Karimi A Molecular Simulation Approach to the Properties and Structure of Hg/(H۲O, O۲, N۲) Mixture, Hg/(Ag, Cu) Amalgam and Liquid Sodium Metal Systems
Khadijhe Shekoohi The Study of Metals and their Nanoclusters Properties by Molecular Dynamic Simulation
Leila Pakdel
Amin Reza Zolghadr
Morteza Zare
Zahra Homayoon Kinetics and Dynamics of Methanol Oxidation
Samira Siahrostami Theoretical investigation of chemical properties of some compounds
Fatemeh Moosavi Ionic liquids: physical properties, liquid/vapor interfacial behavior, electronic structure, and adsorption on solid surface
Fatemeh Mojahedi Jahromi Molecular Dynamics Simulation of Confined Fluids in the Grand Canonical ensemble and MD simulation with Weak Coupling to Heat and Material Baths
Fatemeh Pirhadi Multichannel RRKM-TST and Direct-Dynamics VTST Study & Dynamic Study on an Interpolated Potential Energy Surface of the Reaction of Amidogen with Hydroxyle Radical
Maryam Farrokhnia Theoretical study of molecular properties in some categories of biological molecules
Fakhri Yousefi Study of thermophysical Properties of Natural gases, CO۲-Nobel gases, Refrigerants and Carbon Nanotubes- based fluid
Narges Bagheri STUDY ON MECHANICAL QUANTUM CHEMICAL PROPERTIES OF i- AROMATICITY BASED ON ELECTROSTATIC FIELD GRADIENTii- THE NATURE OF SIGMA-HOLE BOND COMPLEXES iii- DIPEPTIDES CONFORMERS
Zahra Jamshidi Theoretical Investigation on the Nature of Interacting Coinage Metal NanoClusters with Amino Acids and Chalcogen Dihydrides
Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of Furan with Hydroxyl and Methyl Radicals
Farkhondeh Mozaffari Molecular Dynamics Simulation of Nanoconfined Fluids, Potassium, and Diffusion of Gases in Polystyrene and Equation of State for Alkali Metal Alloys and Mercury
Delara Mohammab Aghaie Predicting Gas Transport Coefficients of Pure and Mixture of Light Hydrocarbons, Halogenated Methane, Ethane and Alternative Refrigerant Mixtures and Assessment of the Effect of Mixing Rules on Transport Properties of Gas Mixtures
Fatemeh Sabzi Sarvestani Equation of state, sorption phenomena and compatibility of polymers by using Flory-Huggins theory and dissipative particle dynamics (DPD)
Theoretical Study on the Kinetics of Unimolecular Reaction of ۱,۲-Dichloroethane and Bimolecular Reaction H + HOO , Synthesis and characterization of Silicon Carbide Nanosturctures
Quantum Mechanical Studies of Molecular and Intermolecular Phenomena
Electronic structure analysis of some chemical bonds and their properties
Theoretical Studies of Some Molecular Properties
An Analytical Equation of State Applied to Pure Refrigerants and Refrigerant MixturesA Modified Perturbed Hard-Sphere-Chain Equation of State for Refrigerant MixturesThermodynamic Properties of Refrigerants Using GMA Equation of State
APPLICABILITY OF THE ISM EQUATION OF STATE TO SOME LIQUID METALS AND REFRIGERANTS A SEMI-EMPIRICAL PERTURBED HARD-SPHERE EQUATION OF STATE FOR LIQUID ALKALI METALS
SeyyedehFatemeh Ayatollahi Investigating the electrochemical features of lithium-electrode and ionic liquid electrolyte by molecular dynamics simulation
Maliheh Pezeshki Study of Bulk Thermophysical and Surface Properties of Morpholinium-based Ionic Liquids by Molecular Dynamics Simulation
Elham Mazarei Part A: A Theoretical Study on the Kinetics of the Reaction of CH۳OH with HO۲, Part B: A Classical Trajectory Study of Reaction of CH with H۲O on an Interpolated Potential Energy Surface
Tahereh Ghaedsharaf Molecular Dynamics Simulation of Ionic Liquids as a Biological Membrane
Marzieh Behrouz Molecular Dynamics Simulation and Quantum Chemical Studies of a Novel Cucurbit[n]uril–Type Molecular Container in Drug Delivery
Omid Bazipour Thermodynamic properties of refrigerant mixtures and ionic liquid mixtures: Prediction and measurement
Zeinab Fotoohabadi Simulation investigation of hydrophobic and hydrophilic ionic liquids behaviors at electrochemical graphite-liquid interface
Samaneh Moosavi A Theoretical Study on the Kinetics and Dynamics of the CH۲ and OH Reaction
Maryam Setudeh Linear monoatomic Au-Ag binary nanowires and their interactions with sulfides
Molecular Design of Indoles for Efficient Dye-Sensitized Solar Cells
Saeedeh Aminsafaee Noncovalent interactions in fullerene like derivatives: i)Endohedral confinement of noble gas atoms ii)Pnicogen bonds
Nasimeh Laridashti Theoretical study of H۲O۲ adsorption on Fe- and N- doped (TiO۲)۵,(TiO۲)۶ nanoclusters
Fatemeh Haghshenas Theoretical study of the H۲O۲ adsorption on (TiO۲) n (n=۵-۱۰) nanoclusters
Maryam Salarhaji part A:Two-electron Reduction Potential of Biological Molecules (Flavin group): A Theoretical Study partB: INTERACTION OF DNA BASES WITH CdnXn(n=۱;۲)(X=S,Se,Te) QUANTUM DOTS
Theoretical Study On Binding of Copper II to Alzheimer`s Amyloid Beta
Raheleh Fallahzadeh Halogen-Hydride Bond:The Effect Of Metal,Halogen and Hydrogen Environment
Tahere Bozorgizade theoretical study on the molecular interaction between small ammonia nanotubes and coinage metals
Nafiseh Bitaab Theoretical Study On The Nature Of Bonds In Noble Gas Containing Molecules
Azadeh Khademi Adsorption of small molecules on the surface of ice nanotubes : A theoretical study
Tayebeh Moradpoor Shurbakhurlu Theoretical study on electronic properties of molecular switch
Imaneh Baresh theoretical study on electronic properties and molecular interaction of small copper hydride clusters
Mehdi Mahmoodi Theoretical Study on Structural Properties of Nanometallic
Mahsa Ebady Density Functional Study On Group ۱۳-۱۵ Nanorods: [HMYH]n ; M= B, Al, Ga and Y= N, P, As
Nazanin Davari Theoretical study on nucleic acid base stacking interaction
Abolfazl Ashrafi Theoretical Study on Structure and Electronic Properties of Amino Acid Ionic Liquids
Mojtaba Alipour Information Theory as an Electron Correlation Measure in Atomic and Molecular Systems
Seyedeh somayeh Asemani Theoretical study on antioxidant properties
Abdolrasol Zare Theoretical Investigation of Molecular Wires
Mohamad jafar Jenabi The Singlet and Triplet Potential Energy Surfaces of C۳H۲
Fatemeh Fadaee Nobandegani Detection and Evaluation of Hydrogen bond strength in nucleic acid base pairs
Elham Karimi THEORETICAL ANALYSIS ON THE NATURE OF CATION-? & ANION-? INTERACTION
Maryam Abbasi Theoretical Study on Metal Ion- Ligand Interactions
MSc
Student FullName Subject Defense Year
Zahra Zare A Theoretical Study on the Kinetics of the Reaction of HO۲ and H۲
Soheila Mohseni Optimally tuning range-separated density functionals for estimation of oxidation potentials
Niloofar Karimi kaha Predicting photophysical properties of organic light emitting diodes based on thermally activated delayed fluorescence using hybrid density functionals
Samaneh Damiri Proposing a novel index for excited states analysis in the framework of time-dependent density functional theory
Zahra Safari Quantitative description of steric effects based on information theory functionals
Hamid Etehad khub A Theoretical study on the mechanism and kinetics of the reaction of sulfur (۳P) atom with methane and ethane
Maryam Hashemi Investigation of Properties of Protic Ionic Liquids by Quantum Mechanical Calculation and ab initio molecular dynamics simulation
Shekofe Zangene eanalo A theoretical study of the Vibrational Energy Redistribution in the Chemically Activated CH۳OOH Complex
Parisa Mamoozadeh Viscosity measurement of morpholinium-based ionic liquids
Tahereh Ghaedsharaf An Experimental Study on Surface Properties of Morpholinium-based Ionic Liquids
Zeinab Fotohabadi Study of the structural behavior of pyridine and its alky derivatives at the interface of water/oil by molecular dynamics simulation
Fatemeh Majleci A Theoretical Study on The Mechanism and Kinetics of Reaction of Methoxy Radical with Hydroxyl Radical
Fatemeh Ghanavati Molecular Dynamics Simulation and Experimental Approach to the Temperature Dependent Surface and Bulk Properties of Acid/Water and Alcohol/Water Systems
Fatemeh Borousan Study of structural behavior of aniline and hexylamin at the interface of water/oil by molecular dynamics simulation
Tahere Abdolahi Theoretical study of reduction potentials of transition metal substituted flavins
Sayed mohamad ali Zarrin hamedani Nano Graphene formation in spark assisted dissociation of Shiraz pipe line gas
Saeedeh Shariati jevar The Role of Some Transition-metal Substitutions on Two-electron Reduction Potential of Quinones: A Theoretical Study
Neda Khanjari Viscosity Measurement of Ammonium Based Ionic Liquids
Maryam Bahrami Surface Tension Measurements of Ammonium-Based Ionic Liquids
Maryam Dehdashty jahromi a theoretical stuيy on the kinetic effects of zn (ch۳) as a raيical initiator in the aييition of the to imines
Farideh Pahlavan Modification of Tao- Mason Equation of State for Low Temperatures
Mohammad mehdi Koleini ۱. Adsorption of Polar and Non-polar Liquid Hydrocarbons at the Crude . Experimental Measurement of Crude Oil
Elham Mazarie Quasi-Classical Trajectory Study on the Reaction of CH۳+SiCl۳ Radicals
Sedigheh Namvar Molecular Dynamic Simulation of Mixed Ionic Liquid and Graphite
Sayed mostafa Hosseini Thermodynamic Properties of Fluids from New Perturbed Hard- Sphere Equation of State
Razieh Jahromi Investigation of properties of room temperature ionic liquids by molecular static and dynamic simulations
Tahereh Sedghamiz Computer simulation of solubility of asphaltene aggregates and
SARA SOLEIMANZADEGAN Quasi- Classical Dynamic Simulation of NH۲+HO۲ Reaction in Gas Phase
Bahareh Yahyaie Theoretical Study on the Effect of Nickel as Catalyst on Addition or Decomposition Reactions of Light Hydrocarbons
Calculation of Interaction Potential and Transport Properties of some pure and Binary Mixtures of Gaseous Systems from the Extended Law of Corresponding States at Low Density by the Inversion Method.
CLASSICAL CHEMICAL DYNAMIC SIMULATION OF H+HO۲ REACTION IN GAS PHASE
A theoretical study on the adsorption of hydrogen molecule on single-walled carbon nanotubes
Electronic Structure of Liquid Crystals
Thermodynamic properties of alkali metals from Ism equation of state
Application of the ISM equation of state for refrigerant ternary mixtures and for poly (o-methyl styrene) (PoMS)
A Theoretical Study on the Kinetics of Reaction of Ketene with Methylene and Ketenes with Imines
Calculation of Interaction Potential from the Extended Law of Corresponding States andSemi-Empirical Calculation of the Transport Properties of He-Ar , He-Kr and He-XeGaseous Mixtures at Low Density by the Inversion Method
Intra-molecular Interaction of Unconventional Hydrogen Bond in the Amino Acids
Behshad Poorshiri golaki A Theoretical Study on the Kinetics of the Reaction of HO۲ with OH Radicals