First Name : Ali H
Last Name : Pakiari
Date of Birth : 1942
Marrital Status : Married
Last Academic Degree : Ph.D
Date of Employment : 1986
Academic Rank : Professor
Department : Chemistry
College : College of Sciences
Address :
Phone :
Cell Phone :
Email : pakiari@susc.ac.ir

Education Qualifications
Field: chemisry
cmabridge University (England)
Years: 1970 to 1974
Years: 1390 to 1390

Published Papers in Academic Journals
1- Pakiari A, Pahlavan F (2016) "DFT study of the chlorine promotion effect on the ethylene adsorptionover iron clusters " Journal of Molecular Graphics and Modelling 66:58-66
2- Pakiari A, Dehghanpisheh E (2016) "The electronic structure of nanoparticle: theoretical study of small Cobalt clusters (Con, n 5 2–5) (part A) " Structural Chemistry 27:583-593
3- Pakiari A, Shariati S (2016) "Geometry and electronic structure of ultrafine/nanoparticle chromium clusters (Crn, n = 2–5) and their interaction with oxygen (triplet) and ethylene molecules: A DFT–NBO study " Computational and Theoretical Chemistry 1084:169-178
4- Pakiari A, Dehghanpisheh E, Haghighi B (2015) "How to Change the Redox Potential of Guanine? " Physical Chemistry Research 7:341-346
5- Pakiari A, Shariati S (2015) "The Effect of Coinage Transition Metal (Cu, Ag, Au) Substitutions on Two-electron Redox Potential of Quinones " Physical Chemistry Research 3:179-189
6- Pakiari A, Pahlavan F (2014) "The Electronic Structures of Small Nin (n=2–4) Clusters and Their Interactions with Ethylene and Triplet Oxygen: A Theoretical Study " Chem Phys Chem 15:40-55
7- Mousavi M, Pakiari A (2014) "Deformation density and energy decomposition to describe interactions between (?5-C5H5)M and highly reactive molecules " J. Mol. Moldeling 24:2418-2427
8- Pakiari A, Farrokhnia M (2014) "Nature of Lithium Interactions with DNA Nucleobases: Theoretical Study " Physical Chemistry Research 2:229-243
9- Pakiari A (2010) "A new approach for aromaticity criterion based " J. Mol. Moldeling 17:2017-2027
10- Pakiari A, Mousavi M (2010) "A Detailed Study of the Electronic Structure of Fe3 Cluster and Associative Adsorption of " J. Phys. Chem. A 114:10209-10216
11- Pakiari A, Farrokhnia M (2010) "Theortical study of heteroatom Resonance-assisted hydrogen bond- effect of substituent on pi delocalization " Iran J. Chem. Chem. Eng. 29:197-210
12- Pakiari A, Siahrostami S (2010) "An insight into microscopic properties of aprotic ionic liquids: A DFT study " J. Mol. Structure (Theochem) 955:47-52
13- Pakiari A, Jamshidi Z (2010) " Nature and Strength of M-S Bonds (M ) Au, Ag, and Cu) in Binary Alloy Gold Clusters " J. Phys. Chem. A 114:9212-9221
14- Pakiari A, Farrokhnia M, Moradshahi A (2010) " Quantum chemical analysis of ATP, GTP and related compounds in gas phase " J. of Iranian Chem. Soc. 7:51-58
15- Mohajeri A, Pakiari A, Bagheri N (2009) "Theoretical studies on the nature of bonding in sigma-hole complexe " Chemical Physics Letters 467:393-397
16- Pakiari A, اعظمي (2009) "Hyperconjugation versus back bonding in AH3-nXn species (A = Si and Ge; X = F, Cl and Br; and n = 1, 2 and 3) " J.Mol. Struc. (Theochem) 39:65-68
17- 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
18- Pakiari A, Mohajeri A (2004) "Moller–Plesset perturbational self-consistent field theory " Journal of Molecular Structure THEOCHEM 684:15-20
19- Pakiari A, Mohajeri A (2003) "Ab initio study of multi hydrogen bonds " Journal of Molecular Structure THEOCHEM 620:31-36
20- Pakiari A, Mohajeri A (2003) "Density functional theory on floating spherical Gaussian orbital method " Internation Journal of Modern Physics C 13:1095-1103
21- 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
22- 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
23- Nabavizadeh S, Rashidi M, Pakiari A (1393) "Oxidative addition of n-alkyl halides to diimine?dialkylplatinum(II) " Dalton Transactions 12:2414-2424
24- Pakiari A (0) "Interaction of coinage metal clusters with chalcogen dihydrides " Journal of Physical Chemistry A 112:7969-0
25- Pakiari A (0) "A localized picture of back bonding in CH3-nXn (X = F, Cl and Br; n = 1, 2 or 3) radical and cation systems " 901:96-0
26- Pakiari A (0) "Electronic interactions of typical liquid crystal molecules with typical contacted species generated from the surface of different materials " J. Molecular liqiuds 139:8-0
27- Pakiari A (0) "Coherent Superposition of Resonance Wave function in terms of weighted orthogonalized natural localized configurations " International J. Quantum Chemistry 108:219-0
28- Pakiari A (0) "Decompostion of Deformation density into orbital components " International J. Quantum Chemistry 108:415-0
29- Pakiari A (0) "Multicenter bond index analysis of influence of metal cations on the aromaticity of aromatic amino acids: Phenylalanine and tyrosine " chemical Phys Lett 457:211-0

Papers and Abstracts in Conference Proceedings
1-Pakiari A, Shariati S "Apllication of transition metal sustitution in Biosensor " 15-th Physical Chemistry Conference (2012)
2-Pakiari A, Mousavi M "Interaction of highly reactive C4H4, C9CH2)and (C3H3)) " 15-th iranian physical Chemistry Conferecne (2012)
3-Pakiari A "The concept of back bonding and back donation in chemistry " 10th Iranian Physical Chemistry seminar at Isfahan (2007)
4-Pakiari A "Oxygen-Oxygen Interactions: Attractive or Repulsive? " 10th Iranian Physical Chemistry seminar at Isfahan (2007)
5-Pakiari A "Influence of Metal Cations on Aromaticity of Aromatic Amino Acids: " 10th Iranian Physical Chemistry seminar at Isfahan (2007)
6-Pakiari A "Electronic Interaction of Liquid Crystal Molecules with Diffused Metal " 10th Iranian Physical Chemistry seminar at Isfahan (2007)
7-Pakiari A, Mousavi M "Theoretical study of electronic structure of small bimetallic cluster and its " 14th Iranian Physical Chemistry Conference (1389)
8-Pakiari A, Bagheri N "Electrostatic field gradient as a tool for aromaticity measurement " سيزدهمين سمينار شيمي فيزيک (1389)
9-Pakiari A, Mousavi M "A detailed study of the electronic structure of the sub-nano-sized cluster of Fe3 and associative adsorption of N2 " سيزدهمين سمينار شيمي فيزيک (1389)
10-فرخ نيا , Pakiari A "Are resonance-assisted hydrogen bonds 'resonance assisted'? quantum chemical study " سيزدهمين سمينار شيمي فيزيک (1389)

Courses Taught
Quantum Chemistry Fundamentals
Molecular Spectroscopy
Molecular Spectroscopy
Advanced Chemical Icinetics
Quantum Chemistry 1
Quantum Chemistry 2
PhD Thesis
PhD Thesis
Molecular Spectroscopy 1 (PhD)
Chemical Valance
Quantum Chemistry 2 (PhD)
Quantum Chemistry 3 (PhD)

Graduate Thesis Advisor (23)
Student FullName Subject Defense Year
Student FullName Subject Defense Year
Graduate Thesis Advisor (48)
Fazlolah Eshghi Theoretical study of vanadium/nickel clusters and their interaction with some small molecules
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
Samira Siahrostami Theoretical investigation of chemical properties of some compounds
Maryam Farrokhnia Theoretical study of molecular properties in some categories of biological molecules
Zahra Jamshidi Theoretical Investigation on the Nature of Interacting Coinage Metal NanoClusters with Amino Acids and Chalcogen Dihydrides
Quantum Mechanical Studies of Molecular and Intermolecular Phenomena
Electronic structure analysis of some chemical bonds and their properties
Theoretical Studies of Some Molecular Properties
Theoretical Evaluation of Equilibrium Thermodynamic and Transport Properties of Alkali Metals Using Characteristics Interatomic Potential Functions
Theoretical Study of the Relationship between Geometry and Electronic Configuration of Molecules
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
Student FullName Subject Defense Year
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
Seyede somayeh Asemani A theoritical study on the kinetics dynamics of HNO with HO۲ reaction and reaction dynamics of HN(T)+OH(D) on an interpolated potential energy surface
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
Leila Pakdel
Mojtaba Alipour ۱- Density functional theory: Prospects and Applications ۲- On the optical, electronic and structural properties of some nanoclusters
Amin Reza Zolghadr
Mozhgan Shahamirian Theoretical studies on special types of organic reactions & Properties of organic compounds
Zahra Homayoon Kinetics and Dynamics of Methanol Oxidation
Fatemeh Moosavi Ionic liquids: physical properties, liquid/vapor interfacial behavior, electronic structure, and adsorption on solid surface
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
Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of Furan with Hydroxyl and Methyl Radicals
Theoretical Study on the Kinetics of Unimolecular Reaction of ۱,۲-Dichloroethane and Bimolecular Reaction H + HOO , Synthesis and characterization of Silicon Carbide Nanosturctures
Thermodynamic, transport and phase transition in normal and metallic fluids
Equations of State for Liquid Metals and Refrigerants
Thermodynamics of Mercury and Liquid Alkali Metals by Potential and Pseudopotential Approaches
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
Soode Amigh Carbon based nanocarriers for drug delivery applications
Omid Bazipour Thermodynamic properties of refrigerant mixtures and ionic liquid mixtures: Prediction and measurement
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
Maryam Safapour Theoretical study of reduction potentials of organic substituted flavins
Tahere Abdolahi Theoretical study of reduction potentials of transition metal substituted flavins
Saeedeh Shariati jevar The Role of Some Transition-metal Substitutions on Two-electron Reduction Potential of Quinones: A Theoretical Study
Electronic Structure of Liquid Crystals
Intra-molecular Interaction of Unconventional Hydrogen Bond in the Amino Acids
Inductive Effect in Organic Chemistry
Quantum Mechanical Interpretation of Hyperconjugation
Student FullName Subject Defense Year
Maryam Setudeh Linear monoatomic Au-Ag binary nanowires and their interactions with sulfides
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
Mojgan Sadeghi A Theoretical Study on The Mechanism and Kinetics of Reaction of Methylthiyl Radical (CH۳S.) with Ozone (O۳)
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
Zahra Norouzian Determination of mixture refrigerant Density by modified Tao & Mason Equation of state
Fatemeh Majleci A Theoretical Study on The Mechanism and Kinetics of Reaction of Methoxy Radical with Hydroxyl Radical
Nasrin Hejazi Molecular Dynamics Simulation of Caesium
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
Mojtaba Alipour Information Theory as an Electron Correlation Measure in Atomic and Molecular Systems
Bahareh Yahyaie Theoretical Study on the Effect of Nickel as Catalyst on Addition or Decomposition Reactions of Light Hydrocarbons
Seyedeh somayeh Asemani Theoretical study on antioxidant properties
Abdolrasol Zare Theoretical Investigation of Molecular Wires
Lida Baghernezhad Role of Surfactants in Herbicides Delivery: Computer Simulation of Water-Polyoxy Ethylene Tallow Amine Solution of Glyphosate
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
Maryam Abbasi Theoretical Study on Metal Ion- Ligand Interactions
Arezoo Habibagahi A Theoretical Study on the Kinetics of the Reactions between Amino Radical and Hydroxyl Radical
Relation between Surface Tension and Isothermal Compressibility: Application of Statistical Mechanical Equation of State