Faculty Members

Ali H Pakiari

Ali H Pakiari (FA Page)

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Articles

Ali H Pakiari،maryam farrokhnia،Ali Moradshahi , Quantum chemical analysis of ATP GTP and related compounds in gas phase ,J. of Iranian Chem. Soc. ,vol. 0 ,2010 ,pp. 51-58 ,
Ali H Pakiari، ,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) ,vol. 0 ,2009 ,pp. 65-68 ,
Ali H Pakiari،Zahra Jamshidi , Nature and Strength of M-S Bonds (M ) Au Ag and Cu) in Binary Alloy Gold Clusters ,J. Phys. Chem. A ,vol. 0 ,2010 ,pp. 9212-9221 ,
S. Masoud nabavizadeh،Mehdi Rashidi،Ali H Pakiari ,Oxidative addition of n-alkyl halides to diimine?dialkylplatinum(II) ,Dalton Transactions ,vol. 0 ,1393 ,pp. 2414-2424 ,
Ali H Pakiari،Afshan Mohajeri ,A study of the orbital description of pi-bonds in molecules by the FSGO method ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2002 ,pp. 31-43 ,
Ali H Pakiari ,Multicenter bond index analysis of influence of metal cations on the aromaticity of aromatic amino acids Phenylalanine and tyrosine ,chemical Phys Lett ,vol. 0 ,0 ,pp. 211-0 ,
Ali H Pakiari ,Decompostion of Deformation density into orbital components ,International J. Quantum Chemistry ,vol. 0 ,0 ,pp. 415-0 ,
Ali H Pakiari ,Coherent Superposition of Resonance Wave function in terms of weighted orthogonalized natural localized configurations ,International J. Quantum Chemistry ,vol. 0 ,0 ,pp. 219-0 ,
Ali H Pakiari ,Electronic interactions of typical liquid crystal molecules with typical contacted species generated from the surface of different materials ,J. Molecular liqiuds ,vol. 0 ,0 ,pp. 8-0 ,
Ali H Pakiari،Afshan Mohajeri،samira siahrostami ,Application of Density Functional Theory for evaluation of standard two-electron ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2008 ,pp. 10-14 ,
Afshan Mohajeri،Ali H Pakiari،Narges Bagheri ,Theoretical studies on the nature of bonding in sigma-hole complexe ,Chemical Physics Letters ,vol. 0 ,2009 ,pp. 393-397 ,
Ali H Pakiari ,A localized picture of back bonding in CH3-nXn (X = F Cl and Br; n = 1 2 or 3) radical and cation systems , ,vol. 0 ,0 ,pp. 96-0 ,
Ali H Pakiari ,Interaction of coinage metal clusters with chalcogen dihydrides ,Journal of Physical Chemistry A ,vol. 0 ,0 ,pp. 7969-0 ,
Ali H Pakiari،maryam farrokhnia ,Theortical study of heteroatom Resonance-assisted hydrogen bond- effect of substituent on pi delocalization ,Iran J. Chem. Chem. Eng. ,vol. 0 ,2010 ,pp. 197-210 ,
Ali H Pakiari،Maasoumeh Mousavi ,A Detailed Study of the Electronic Structure of Fe3 Cluster and Associative Adsorption of ,J. Phys. Chem. A ,vol. 0 ,2010 ,pp. 10209-10216 ,
Ali H Pakiari ,A new approach for aromaticity criterion based ,J. Mol. Moldeling ,vol. 0 ,2010 ,pp. 2017-2027 ,
Ali H Pakiari،Afshan Mohajeri ,Moller–Plesset perturbational self-consistent field theory ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2004 ,pp. 15-20 ,
Ali H Pakiari،Afshan Mohajeri ,Ab initio study of three- and five-electron bond molecules and introducing a new chemical representation ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2002 ,pp. 155-163 ,
Ali H Pakiari،Afshan Mohajeri ,Density functional theory on floating spherical Gaussian orbital method ,Internation Journal of Modern Physics C ,vol. 0 ,2003 ,pp. 1095-1103 ,
Ali H Pakiari،Afshan Mohajeri ,Ab initio study of multi hydrogen bonds ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2003 ,pp. 31-36 ,
Ali H Pakiari،maryam farrokhnia ,Nature of Lithium Interactions with DNA Nucleobases Theoretical Study ,Physical Chemistry Research ,vol. 0 ,2014 ,pp. 229-243 ,
Maasoumeh Mousavi،Ali H Pakiari ,Deformation density and energy decomposition to describe interactions between (?5-C5H5)M and highly reactive molecules ,J. Mol. Moldeling ,vol. 0 ,2014 ,pp. 2418-2427 ,
Ali H Pakiari،Saba Shariati ,The Effect of Coinage Transition Metal (Cu Ag Au) Substitutions on Two-electron Redox Potential of Quinones ,Physical Chemistry Research ,vol. 0 ,2015 ,pp. 179-189 ,
Ali H Pakiari،Elham Dehghanpisheh،Behzad Haghighi ,How to Change the Redox Potential of Guanine? ,Physical Chemistry Research ,vol. 0 ,2015 ,pp. 341-346 ,
Ali H Pakiari،Farideh Pahlavan ,The Electronic Structures of Small Nin (n=2–4) Clusters and Their Interactions with Ethylene and Triplet Oxygen A Theoretical Study ,Chem Phys Chem ,vol. 0 ,2014 ,pp. 40-55 ,
Ali H Pakiari،Saba Shariati ,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 ,vol. 0 ,2016 ,pp. 169-178 ,
Ali H Pakiari،elham dehghanpisheh ,The electronic structure of nanoparticle theoretical study of small Cobalt clusters (Con n 5 2–5) (part A) ,Structural Chemistry ,vol. 0 ,2016 ,pp. 583-593 ,
Ali H Pakiari،Farideh Pahlavan ,DFT study of the chlorine promotion effect on the ethylene adsorptionover iron clusters ,Journal of Molecular Graphics and Modelling ,vol. 0 ,2016 ,pp. 58-66 ,
Saba Shariati ،Ali H Pakiari ,Role of alkali metal additives on adsorption of CO on small copper clusters CunAMm (m+n?7 m
Ali H Pakiari،fazlolah eshghi ,Geometric and Electronic Structures of Vanadium Sub-nano Clusters Vn (n = 2-5) and their Adsorption Complexes with CO and O2 Ligands A DFT-NBO Study ,Physical Chemistry Research ,vol. 0 ,2017 ,pp. 601-615 ,
Zahra Asadi،zeinab mandegani،Mozaffar Asadi،Ali H Pakiari،Maryam Salarhaji، ،HamidReza Karbalaei-Heidari،Banafsheh Rastegari،moslem sedaghat ,Substituted effect on some water-soluble Mn(II) salen complexes DNA binding cytotoxicity molecular docking DFT studies and theoretical IR & UV studies ,SPECTROCHIMICA ACTA PART A-MOLECULAR AND BIOMOLECULAR SPECTROSCOPY ,vol. 0 ,2019 ,pp. 278-294 ,
Maryam Salarhaji،Ali H Pakiari ,Introducing nano-particle-type properties of Ti (n=2–6) clusters ,Journal of Molecular Graphics and Modelling ,vol. 0 ,2018 ,pp. 0-0 ,
S. Masoud nabavizadeh،Seyed Jafar Hoseini،Momeni Badri Z.،Shahabadi Nahid،Mehdi Rashidi،Ali H Pakiari،Keyamars Eskandari ,Oxidative addition of n-alkyl halides to diimine–dialkylplatinum(ii) complexes a closer look at the kinetic behaviors ,Dalton Transactions ,vol. 0 ,2008 ,pp. 2414-0 ,
،Ali H Pakiari ,An electronic properties investigation to interpret the substituent constants of monosubstituted benzene derivatives ,Journal of Molecular Graphics and Modelling ,vol. 0 ,2019 ,pp. 201-207 ,
Ali H Pakiari،fazlolah eshghi،Maryam Salarhaji ,Why do Bimetallic Clusters have more Chemical Reactivity? Study the VnNim (2 ? n + m ? 6) Clusters as the Nano Species ,PHYSICAL CHEMISTRY RESEARCH ,vol. 0 ,1398 ,pp. 715-729 ,
Ali H Pakiari،Maryam Salarhaji،tahere abdolahi،maryam safapour ,The redox potential of flavin derivatives as a mediator in biosensors ,Journal of Molecular Modeling ,vol. 0 ,2021 ,pp. 0-0 ,
،Ali H Pakiari ,Total non-lewis structures An application to predict the stability and reactivity of linear and angular polyacenes ,Journal of Molecular Graphics and Modelling ,vol. 0 ,2020 ,pp. 107643-0 ,

Conferences

Ali H Pakiari ,Electronic Interaction of Liquid Crystal Molecules with Diffused Metal ,10th Iranian Physical Chemistry seminar at Isfahan ,
Ali H Pakiari ,Influence of Metal Cations on Aromaticity of Aromatic Amino Acids ,10th Iranian Physical Chemistry seminar at Isfahan ,
Ali H Pakiari ,Oxygen-Oxygen Interactions Attractive or Repulsive? ,10th Iranian Physical Chemistry seminar at Isfahan ,
Ali H Pakiari ,The concept of back bonding and back donation in chemistry ,10th Iranian Physical Chemistry seminar at Isfahan ,
Ali H Pakiari،Maasoumeh Mousavi ,Interaction of highly reactive C4H4 C9CH2)and (C3H3)) ,15-th iranian physical Chemistry Conferecne ,
Ali H Pakiari،Saba Shariati ,Apllication of transition metal sustitution in Biosensor ,15-th Physical Chemistry Conference ,
Zahra Asadi،zeinab mandegani،Mozaffar Asadi،Ali H Pakiari،Maryam Salarhaji، ،HamidReza Karbalaei-Heidari،Banafsheh Rastegari،moslem sedaghat ,Substituted effect on some water-soluble Mn(II) salen complexes DNA binding cytotoxicity molecular docking DFT studies and theoretical IR & UV studies ,The 3rd Conference on Protein & Peptide Sciences ,

FirstName And Last Name	Project Name	Degree	def-date

	Quantum Mechanical Interpretation of Hyperconjugation	M.S	1382/06/22
	Electronic structure analysis of some chemical bonds and their properties	Ph.D	1386/06/18
	Electronic Structure of Liquid Crystals	M.S	1385/12/25
	Intra-molecular Interaction of Unconventional Hydrogen Bond in the Amino Acids	M.S	1383/05/01
	Inductive Effect in Organic Chemistry	M.S	1382/12/17
	Theoretical Evaluation of Equilibrium Thermodynamic and Transport Properties of Alkali Metals Using Characteristics Interatomic Potential Functions	Ph.D	1385/06/13
	Quantum Mechanical Studies of Molecular and Intermolecular Phenomena	Ph.D	1386/06/28
	Introducing a new electronic descriptor for the assessment of aromaticity: Application to the Hammett equation related problems	Ph.D	1400/05/20
	Theoretical Study of the Relationship between Geometry and Electronic Configuration of Molecules	Ph.D	1382/12/20
tahere abdolahi	Theoretical study of reduction potentials of transition metal substituted flavins	M.S	1391/06/19
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	Ph.D	1388/06/28
elham dehghanpisheh	Quantum Mechanical Investigation of Structures and Properties of Co, Co/Cr Small Clusters and Their Interactions with O2 and C2H4	Ph.D	1394/02/17
fazlolah eshghi	Theoretical study of vanadium/nickel clusters and their interaction with some small molecules	Ph.D	1396/06/21
Keiamars Eskandari	Theoretical Studies of Some Molecular Properties	Ph.D	1386/04/27
maryam farrokhnia	Theoretical study of molecular properties in some categories of biological molecules	Ph.D	1388/10/30
Mahnaz Jabbarzadeh Sani	Relativistic investigation of structural and electronic properties of small Au clusters : A density functional study	Ph.D	1398/06/11
Zahra Jamshidi	Theoretical Investigation on the Nature of Interacting Coinage Metal NanoClusters with Amino Acids and Chalcogen Dihydrides	Ph.D	1388/06/11
Farideh Pahlavan	Theoretical study of electronic structure of small transition metal clusters and their interaction with some small organic molecules	Ph.D	1394/02/09
maryam safapour	Theoretical study of reduction potentials of organic substituted flavins	M.S	1391/10/30
Maryam Salarhaji	Quantum chemical studies of Titanium clusters and Manganese complexes	Ph.D	1398/06/13
Maryam Salarhaji	part A:Two-electron Reduction Potential of Biological Molecules (Flavin group): A Theoretical Study partB: INTERACTION OF DNA BASES WITH CdnXn(n=1;2)(X=S,Se,Te) QUANTUM DOTS	M.S	1393/06/26
saeedeh shariati jevar	The Role of Some Transition-metal Substitutions on Two-electron Reduction Potential of Quinones: A Theoretical Study	M.S	1390/06/30
Saba Shariati	Quantum Chemical Study on Sub-Nanoparticles: Small Chromium and Copper Clusters as Model Catalysts for Activating Chemical Bonds	Ph.D	1395/06/04
samira siahrostami	Theoretical investigation of chemical properties of some compounds	Ph.D	1389/12/20
	Thermodynamics of Mercury and Liquid Alkali Metals by Potential and Pseudopotential Approaches	Ph.D	1384/06/27
	SURFACE TENSION REGULARITY OF NON-POLAR, POLAR, AND WEAK ELECTROLYTES LIQUID HYDROCARBONDS	M.S	1383/06/14
	Multichannel RRKM-TST and Direct-Dynamics VTST Study of the Reaction of Furan with Hydroxyl and Methyl Radicals	Ph.D	1388/06/08
	EXTENDED GENERIC NATURE OF SURFACE ENTROPY: APPLICATION TO LIQUIDS OF WIDE RANGE OF MOLECULAR SHAPES	M.S	1383/06/01
	Relation between Surface Tension and Isothermal Compressibility: Application of Statistical Mechanical Equation of State	M.S	1380/11/01
	Theoretical Study on the Kinetics of Unimolecular Reaction of 1,2-Dichloroethane and Bimolecular Reaction H + HOO , Synthesis and characterization of Silicon Carbide Nanosturctures	Ph.D	1386/12/08
	DETERMINATION OF ISOTHERMAL COMPRESSIBILITY AND EVALUATION OF THE RELATION WITH SURFACE TENSION FOR NON-POLAR FLUIDS	M.S	1384/06/14
	Theoretical Study On Binding of Copper II to Alzheimer`s Amyloid Beta	M.S	1392/07/06
	Equations of State for Liquid Metals and Refrigerants	Ph.D	1386/03/26
	Thermodynamic, transport and phase transition in normal and metallic fluids	Ph.D	1386/05/29
Maryam Abbasi	Theoretical Study on Metal Ion- Ligand Interactions	M.S	1384/06/01
mojtaba alipour	Information Theory as an Electron Correlation Measure in Atomic and Molecular Systems	M.S	1388/04/24
Mojtaba Alipour	1- Density functional theory: Prospects and Applications 2- On the optical, electronic and structural properties of some nanoclusters	Ph.D	1391/05/09
soode amigh	Carbon based nanocarriers for drug delivery application	Ph.D	1400/06/31
seyedeh somayeh asemani	Theoretical study on antioxidant properties	M.S	1387/07/13
Seyede somayeh Asemani	A theoritical study on the kinetics dynamics of HNO with HO2 reaction and reaction dynamics of HN(T)+OH(D) on an interpolated potential energy surface	Ph.D	1394/12/05
Lida Baghernezhad	Role of Surfactants in Herbicides Delivery: Computer Simulation of Water-Polyoxy Ethylene Tallow Amine Solution of Glyphosate	M.S	1387/06/18
imaneh baresh	theoretical study on electronic properties and molecular interaction of small copper hydride clusters	M.S	1390/06/06
Nafiseh Bitaab	Theoretical Study On The Nature Of Bonds In Noble Gas Containing Molecules	M.S	1392/04/16
tahere bozorgizade	theoretical study on the molecular interaction between small ammonia nanotubes and coinage metals	M.S	1392/06/17
Nazanin Davari	Theoretical study on nucleic acid base stacking interaction	M.S	1388/12/15
mahsa ebady	Density Functional Study On Group 13-15 Nanorods: [HMYH]n ; M= B, Al, Ga and Y= N, P, As	M.S	1389/06/23
Fatemeh Fadaee Nobandegani	Detection and Evaluation of Hydrogen bond strength in nucleic acid base pairs	M.S	1386/07/29
Raheleh Fallahzadeh	Halogen-Hydride Bond:The Effect Of Metal,Halogen and Hydrogen Environment	M.S	1392/06/26
arezoo habibagahi	A Theoretical Study on the Kinetics of the Reactions between Amino Radical and Hydroxyl Radical	M.S	1383/04/24
Nasim Hassani	Part A: Mechanism of CO and NO Oxidation Reaction on Various Catalysts , Part B: Kinetics of NH (X_3 ?-) Reaction with SO (X_3 ?-)	Ph.D	1397/10/19
nasrin hejazi	Molecular Dynamics Simulation of Caesium	M.S	1390/12/10
zahra homayoon	Kinetics and Dynamics of Methanol Oxidation	Ph.D	1390/03/04
mohamad jafar jenabi	The Singlet and Triplet Potential Energy Surfaces of C3H2	M.S	1387/06/16
niloofar karimi kaha	Development and Evaluation of Spin-Opposite-Scaled Range-Separated Exchange Double-Hybrid Density Functionals for Describing Electronic Properties	Ph.D	1402/03/03
Elham Karimi	THEORETICAL ANALYSIS ON THE NATURE OF CATION-? & ANION-? INTERACTION	M.S	1385/06/29
Azadeh Khademi	Adsorption of small molecules on the surface of ice nanotubes : A theoretical study	M.S	1391/12/06
mehdi mahmoodi	Theoretical Study on Structural Properties of Nanometallic	M.S	1389/06/30
fatemeh majleci	A Theoretical Study on The Mechanism and Kinetics of Reaction of Methoxy Radical with Hydroxyl Radical	M.S	1391/06/26
Fatemeh Moosavi	Ionic liquids: physical properties, liquid/vapor interfacial behavior, electronic structure, and adsorption on solid surface	Ph.D	1389/12/19
Tayebeh Moradpoor Shurbakhurlu	Theoretical study on electronic properties of molecular switch	M.S	1390/06/26
seyede Maryam Mortazavi	A Theoretical Investigation on the Potential Enegy Surface, Kinetics and Mechanism of H2S ‏+ O3 Reaction& A Theoretical Study on the Dynamics of the C2H4+ S Reaction on an Interpolated Potential Energy Surface	Ph.D	1392/12/17
zahra norouzian	Determination of mixture refrigerant Density by modified Tao & Mason Equation of state	M.S	1391/11/25
leila pakdel	جهت گیری مولکولی در سطح به روش تئوری های تابعی چگالی بنیادین و کلاسیکی	Ph.D	1391/06/01
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	Ph.D	1389/06/24
mojgan sadeghi	A Theoretical Study on The Mechanism and Kinetics of Reaction of Methylthiyl Radical (CH3S.) with Ozone (O3)	M.S	1392/05/29
Zahra Safari	Investigation of photophysical processes controlled by the singlet and triplet excited electronic states from the perspective of optimally tuned range-separated time dependent density functional theory	Ph.D	1400/06/31
mozhgan shahamirian	Theoretical studies on special types of organic reactions & Properties of organic compounds	Ph.D	1390/04/22
Maryam Sotudeh	Linear Monatomic Au-Ag Binary Nanowires and their Interactions with Sulfur Containing Molecules	M.S	1396/06/28
Faezeh Taravat	Energy partitioning schemes of intermolecular interactions and theoretical rationalization of chemical reactivity from the perspective of density functional theory	M.S	1397/05/16
bahareh yahyaie	Theoretical Study on the Effect of Nickel as Catalyst on Addition or Decomposition Reactions of Light Hydrocarbons	M.S	1387/10/25
azadeh yeganeh jabri	Quantum Chemical Characterization of Metal–Organic Frameworks and Planar Tetracoordinate Carbon Compounds: Gas Adsorption and Separation Applications	Ph.D	1399/06/31
Abdolrasol Zare	Theoretical Investigation of Molecular Wires	M.S	1387/06/27
Amin Reza Zolghadr	خواص توده و سطح مایعات قطبی و مایعات یونی با شبیه سازی دینامیک مولکولی کلاسیکی و کوانتومی	Ph.D	1390/12/24
Zeinab Badooei	Correlation energy and electronic properties based on information functional theory	M.S	1397/05/17
samaneh damiri	Proposing a novel index for excited states analysis in the framework of time-dependent density functional theory	M.S	1395/05/27
fatemeh fadaei nobandegani	Study of phase equilibria and thermodynamic properties of various mixtures including: normal fluids, refrigerants, and ionic liquids: Measurement and Prediction	Ph.D	1392/06/27
Parisa Fallahzadeh	Nano-Saturn and ExBox•polycyclic aromatic hydrocarbons host-guest complexes from the viewpoint of density functional theory energy partitioning schemes	M.S	1399/11/28
Niloofar Karimi kaha	Predicting photophysical properties of organic light emitting diodes based on thermally activated delayed fluorescence using hybrid density functionals	M.S	1396/05/03
Mahboubeh Khorrami	Evaluating dynamic and nondynamic electron correlation using Pauli energy and information-theoretic approach	M.S	1399/06/31
Nasimeh Laridashti	Theoretical study of H2O2 adsorption on Fe- and N- doped (TiO2)5,(TiO2)6 nanoclusters	M.S	1394/06/11
sholeh mahmoudi deh kohneh	Theoretical Investigation of CrSi14 Cluster for Environmental Monitoring Application	M.S	1399/11/30
omid Mehrayin	Thermodynamic properties of refrigerant mixtures and ionic liquid mixtures: Prediction and measurement	Ph.D	1396/12/13
Soheila Mohseni	Optimally tuning range-separated density functionals for estimation of oxidation potentials	M.S	1396/05/04
Akbar Omidvar	Theoretical Study on the Design and Applications of Nanomaterials for Solar cell, Gas Sensor, Optoelectronic and Hydrogen Storage Devices	Ph.D	1395/06/03
maryam rostami	SYNTHESIS OF NEW ORDINARY AND NANO-2-AZETIDINONES AND THE INVESTIGATION OF THEIR ANTIBACTERIAL, ANTIFUNGAL AND ANTICANCER PROPERTIES	M.S	1389/11/01
zahra safari	Quantitative description of steric effects based on information theory functionals	M.S	1395/05/26
hengameh setoodeh	Computational design of organic semiconductors for upgrading the performance of field effect transistors	M.S	1397/08/30
Azin Shahsavar	Modified carbon nanostructures and borophenes for energy sاtorage applications	Ph.D	1396/06/22

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Ali H Pakiari

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