Curriculum Vitae
(Including list of publications)
Google Scholar Profile: http://scholar.google.com/citations? user=dCxR8ZMAAAAJ&hl=en
Personal Data:
Afshan Mohajeri, Professor
. Marital status: Married . Nationality: Iranian . Date of birth: 1974/7/30, . Place of Birth: Tehran, Iran . Physical defects: None . Languages: Persian, English
Contact Address: Dr. Afshan Mohajeri Professor of chemistry Department of Chemistry College of Sciences Shiraz University Shiraz, 71454 IRAN
Phone : 98-711-6137161 Email : [email protected], [email protected] Web: http://sess.shirazu.ac.ir/sess/FResearch/FacultyCV.aspx?OP=Code=1941;Lng=En; Educational Background:
Certificate Field of Name of Institution Date Received Grade (20) Degree Specialization Attended
PhD Quantum Chemistry Shiraz University 2003 First (18.88) MSc Quantum Chemistry Shiraz University 1998 First (18.96) BSc Pure Chemistry Shiraz University 1996 Third (17.08)
Teaching Experiences:
Title of Course Level Name of Institution
Quantum Chemistry BS Shiraz University Quantum Chemistry I MS Shiraz University Quantum Chemistry PhD Shiraz University Molecular Spectroscopy BS Shiraz University Molecular Spectroscopy I MS Shiraz University General Chemistry BS Shiraz University Biophysical Chemistry PhD Shiraz University Physical Chemistry I , II BS Shiraz University NMR and Raman PhD Shiraz University Spectroscopy
Professional Experiences
Date Title of Position Field of Specialization Name of Institution From To Assistant Faculty of Chemistry Quantum Chemistry 2003 2008 Professor Department, Shiraz University
Lund University, Department of Aug. Research Visitor Quantum Chemistry Oct. 2007 Theoretical Chemistry, Hosted 2007 by: B.O. Roos
Associate Faculty of Chemistry Quantum Chemistry 2009 2013 Professor Department, Shiraz University Faculty of Chemistry Professor Quantum Chemistry 2013 present Department, Shiraz University
List of Publications:
57- Edge-functionalized graphene nanoflakes as selective gas sensors A. Omidvar, A. Mohajeri, Sensors and Actuators B 202 (2014) 622–630.
56- Probing the sensing property of ice nanotubes toward atmospheric gas A. Mohajeri, A. Khademi, Comput. Theor. Chem. 1038 (2014) 49-53.
55- Density functional theory study on the static dipole polarizability of boron nitride nanotubes: single wall and coaxial systems A. Mohajeri, A. Omidvar, J. Phys. Chem. C 118 (2014) 1739-1745.
54- Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange M. Alipour, A. Mohajeri, Int. J. Quantum Chem. 113 (2013) 1803-1811.
53- Structure and energetics of Li/Na, Li/K, and K/Na bimetallic hexamers A. Mohajeri, M. Mahmoodinia, J. Iranian Chem. Soc. 10 (2013) 1229–1237.
52- On the utility of momentum space in the density functional theory description of the steric effects M. Alipour, A. Mohajeri, Mol. Phys. 110 (2012) 2895-2899.
51- On the electronic spectra and optical properties of [(5-C5H5)(L)2M(GaMe2)] complexes (M =Fe, Ru, Os; L =CO, PMe3): A theoretical approach M. Alipour, A. Mohajeri, J. Organometallic Chem. 718 (2012) 57-63.
50- Product of position and momentum Fisher information measures under homogeneous potentials A. Mohajeri, M. Alipour, Chem. Phys. 406 (2012) 186-188.
49- Prediction and Characterization of Halogen-Hydride Interaction in CunHn... ClC2Z and CunH… ClC2Z Complexes (n=2-5; Z=H, F, CH3) A. Mohajeri, I. Baresh, M. Alipour, Struct. Chem. 24 (2012) 339-348.
48- Nano Structures of Group13-15 Mixed Heptamer Clusters: A Computational Study A. Mohajeri, M. Ebadi, J. Phys. Chem. A 116 (2012) 4678-4686. 47- B2-PPW91: A promising double-hybrid density functional for the electric response properties A. Mohajeri, M. Alipour, J. Chem. Phys. 136 (2012) 124111-124111-4.
46- From density functional steric analysis and molecular electrostatic potential to the estimation of etherification rate constant M. Alipour, A. Mohajeri, J. Phys. Org. Chem 25 (2012) 797-802.
45- Onicescu information energy in terms of Shannon entropy and Fisher information densities M. Alipour, A. Mohajeri, Mol. Phys. 110 (2012) 403-405.
44- Time-dependent density functional theory benchmarking for the calculations of atomic spectra: Efficiency of exc-ETDZ basis set A.Mohajeri, M. Alipour, Theor. Chem. Acc. 131 (2012) 1148.
43- On the relationship between one-electron potential and densities of Fisher information and Shannon entropy M. Alipour, A. Mohajeri, Chem. Phys. 392 (2012)105-106.
42- Invited Paper: Assessment of long-range corrected density functionals for dipole polarizability calculations of MX (M = Y-Cd; X = F, Cl, Br, and I) molecules, A.Mohajeri, M. Alipour, J. Comput. Method Sci. Eng. 11 (2011) 301-311.
41- Pi-electron delocalization in aza derivatives of naphthalene and indole, A. Mohajeri, M. Shahamirian, Comput. Theor. Chem. 976 (2011) 19-29.
40- Kinetic Component of the Correlation Energy Density Functional: A Quantitative Description from Information Theory, M. Alipour, A. Mohajeri, Mol. Phys.109 (2011) 1967-1973.
39- Linear optical properties and their bond length dependence of yttrium bromide from ab initio and density functional theory calculations, A. Mohajer, M. Alipour, Chem. Phys. 387 (2011) 5-10 .
38- Structure and Electronic Properties of Amino Acid Ionic Liquids, A. Mohajeri, A. Ashrafi, J. Phys. Chem. A 115 (2011) 6589–6593.
37- Halogen_Hydride Interaction between Z_X (Z = CN, NC; X = F, Cl, Br) and H-Mg- Y (Y = H, F, Cl, Br, CH3), A. Mohajer, M. Alipour, M. Mousaee, J. Phys. Chem. A. 115 (2011) 4457-4466.
36- On the performance of density functional schemes for computing the static dipole polarizability of 4d transition-metal monohalides, M. Alipour, A. Mohajeri , Mol. Phys. 109 (2011) 1439-1452. 35- A graph theory study on (ZnS)n (n = 3–10) nanoclusters, A. Mohajeri, M. Alipour, M. B. Ahmadi, Chem. Phys. Lett. 503(2011) 162-166.
34- Computational Insight into the Static and Dynamic Polarizabilities of Aluminum Nanoclusters, M. Alipour, A. Mohajeri, J. Phys. Chem. A 114 (2010) 12709-12715.
33- Zinc Selenide Nanoclusters: Static Dipole Polarizability and Electronic Properties, A. Mohajeri, M. Alipour, Int. J. Quant. Chem. 111(2011) 3888-3896.
32- Electron delocalization and aromaticity variations in the stacked nucleic acid base pairs, A. Mohajeri, N. Davari, Struct. Chem. 21 (2010) 1069-1078.
31- Molecular Electrostatic Potential as a tool for Evaluating the Etherification Rate Constant, M. Alipour, A. Mohajeri, J. Phys. Chem. A 114 (2010) 7417-7422.
30- The role of substituent on the aromaticity variation of mono and di-substituted aza analogues of indole, A. Mohajeri, M. Shahamirian, J. Mol. Struct. (Theochem) 951(2010) 72-76.
29- On the optical, electronic and structural properties of zinc sulfide nanoclusters, A. Mohajeri, M. Alipour, Int. J. Quant. Chem. 111 (2011) 3841-3850.
28- Conceptual density functional theory study on dichloropyridines as ambiphilic molecules A. Mohajeri, M. Alipour, Struct. Chem.21 (2010) 727-733.
27- Theoretical study of the Diels-Alder reaction: Role of substitution in reactivity and aromaticity, A. Mohajeri, M. Shahamirian, J. Iran. Chem. Soc. 7 (2010) 554-563.
26- Substituent effect on local aromaticity in mono and di-substituted heterocyclic analogs of naphthalene, A. Mohajeri, M. Shahamirian, J. Phys. Org. Chem. 23 (2010) 440-450.
25- Estimation of atomic correlation energies from the electron density at the nucleus and atomic additivity of the correlation energy in molecules, A. Mohajeri, M. Alipour, J. Mol. Struct. (Theochem) 907 (2009) 115-118.
24- Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules, A. Mohajeri, M. Alipour, Chem. Phys. 360 (2009) 132-136.
23- Theoretical investigation on antioxidant activity of vitamins and phenolic acids for designing a novel antioxidant, A. Mohajeri, S. S. Asemani, J. Mol. Struct. 930 (2009) 15- 20.
22- Information energy as an electron correlation measure in atomic and molecular systems, A. Mohajeri, M. Alipour, Int. J. Quantum Info.7 (2009) 801-809. 21- Design of nanoscale molecular wire based on diphenylacetylene: Role of linkage, A. Mohajeri, A. Zare, Comp. Mat. Sci. 45 (2009) 935-940. 20- Theoretical studies on the nature of bonding in sigma-hole complexes, A. Mohajeri , A.H. Pakiari, N. Bagheri, Chem. Phys. Lett. 467 (2009) 393-397.
19- Application of Density Functional Theory for evaluation of standard two-electron reduction potentials in some quinone derivatives, A.H. Pakiari , S. Siahrostami, A. Mohajeri, J. Mol. Struct. (Theochem) 870 (2008) 10-14.
18- Aromaticity in terms of ring critical point, A. Mohajeri, A. Ashrafi, Chem. Phys. Lett. 458 (2008) 378-383.
17- Structure–toxicity relationship for aliphatic compounds using quantum topological descriptors, A. Mohajeri, M. H. Dinpajooh, J. Mol. Struct. (Theochem) 855 (2008) 1-5.
16- Detection and Evaluation of Hydrogen Bond Strength in Nucleic Acid Base Pairs, A. Mohajeri, F. Fadaie Nobandegani, J. Phys. Chem. A. 112 (2008) 281-295.
15- Application of Quantum topological molecular similarity descriptors in QSPR study of O-methylation of substituted phenols, B. Hemmateenejad, A. Mohajeri, J. Comp. Chem. 29 (2008) 266-274.
14- Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS, A. Mohajeri, B. Hemmateenejad, A. Mehdipour, R. Miri J. Mol. Graph. Model. 26 (2008) 1057-1065.
13- Multi-way Analysis of Quantum Topological Molecular Similarity Descriptors for Modeling Acidity Constant of Some Phenolic Compounds, M. Esteki, B.Hemmateenejad, T. Khayamian and A. Mohajeri Chem Biol Drug Des 70 (2007) 413-423.
12- Singlet and triplet potential energy surfaces of C3H2, A. Mohajeri, M. J. Jenabi J. Mol. Struct. (Theochem) 820 (2007) 65–73.
11- Evaluating the nature of chemical bonds based on probabilistic models, A. Mohajeri, P. Dasmeh, Int. J. Mod. Phys. C 11 (2007) 1795-1809.
10- AIM and NBO analyses of cation–pi interaction, A. Mohajeri, E. Karimi, J. Mol. Struct. (Theochem) 774 (2006) 71-76.
9- Metal ion-Ligand Interaction: HSAB Principle versus NBO and AIM view points A. Mohajeri, M. Abasi, J. Theor. Comput.Chem.5 (2006) 1-12.
8- The gas-phase proton affinity: Basis set and correlation effects, A. Mohajeri Lecture series on computer and computational sciences 4(2005) 410-413.
7- The gas-phase acidity and intramolecular hydrogen bonding in oxalic acid, A. Mohajeri, N. Shakerin, J. Mol. Struct. (Theochem) 711 (2004) 167-172.
6- Moller-Plesset perturbational self-consistent field theory, A. H. Pakiari, A. Mohajeri, J. Mol. Struct. (Theochem) 684 (2004)15-20.
5- Theoretical evidences for resonance-assisted hydrogen bonding, A. Mohajeri, J. Mol. Struct. (Theochem) 678 (2004) 201-205.
4- Ab initio study of multi hydrogen bonds, A. H. Pakiari, A. Mohajeri, J. Mol. Struct. (Theochem) 620 (2003) 31-36.
3-Density functional theory on floating spherical Gaussian orbital method, A. H. Pakiari, A. Mohajeri, Int. J. Mod. Phys. C 13 (2003) 1095-1103.
2- Ab initio study of three- and five-electron bond molecules, and introducing a new chemical representation, A. H. Pakiari, A. Mohajeri, J. Mol. Struct. (Theochem) 588 (2002) 155-163.
1-A study of the orbital description of pi-bonds in molecules by the FSGO method, A. H. Pakiari, A. Mohajeri, J. Mol. Struct. (Theochem) 583 (2002) 31-43.
Papers Presented at National and International Scientific Assemblies:
1-“Density functional theory on floating spherical Gaussian orbital method” The 3rd Physical Chemistry seminar held by the iranian universities’ faculties, Noshahr, Iran (2003)
2- " Theoretical evidences for resonance-assisted hydrogen bonding” The 7th Iranian Physical Chemistry Conference, Isfahan, Iran (2005(
3- "The gas-phase proton affinity: Basis sets and correlation effects." International Conference on Computaional Methods in Sciences and engineerings ICCMSE, Lutraki, Greece (2005(
4- "The gas-phase acidity and intramolecular hydrogen bonding in oxalic acid" The 8th Iranian Physical Chemistry Conference, Mashhad, Iran (2005(
5- "Bifurcated Hydrogen Bonding in Nucleic acid base pairs" The 9th Iranian Physical Chemistry Conference, Rasht-Zibakenar, Iran (2006( 6- "Quamtum topological of Molecular similarity of toxicity" The 10th Iranian Physical Chemistry Conference, Isfahan, Iran (2007(
7- "Evaluating the nature of chemical bonds based on probabilistic models" The 11th Iranian Physical Chemistry Conference, Ardebil, Iran (2008(
8- " Estimation of atomic and molecular correlation energies from the electron density at the nucleus " The 12th Iranian Physical Chemistry Conference, Sanandaj, Iran (2009)
9-" Design of nanoscale molecular wire based on diphenylacetylene: Role of Linkage" The 12th Iranian Physical Chemistry Conference, Sanandaj, Iran (2009)
10- "Cusp at the nucleus for the Dunning's correlation consistent basis sets" The 3rd conference and workshop on the mathematical chemistry, Tarbiat Modaress University, Tehran,Iran (2009)
11- "From information theories to electron correlation energy" The 13th Iranian Physical Chemistry Conference, Shiraz, Iran (2010)
12- " Density functional study of group 13-15 nanorod" The 13th Iranian Physical Chemistry Conference, Shiraz, Iran (2010)
13-" Theoretical study of structural properties in alkali metal clusters" The 13th Iranian Physical Chemistry Conference, Shiraz, Iran (2010)
14- "Substituent effect on local aromaticity in mono and di-substituted aza analogs of Indole" The 13th Iranian Physical Chemistry Conference, Shiraz, Iran (2010)
15- "Aromaticity variation in stacked nucleic acid base pairs" The 13th Iranian Physical Chemistry Conference, Shiraz, Iran (2010)
16-"Aromaticity in terms of ring critical point properties" The 13th Iranian Physical Chemistry Conference, Shiraz, Iran (2010)
17-"Zinc Chalcogenide nanoclusters: Structural and electronic properties" The International Congress of nanoscience and Nanotechnology, Shiraz, Iran (2010)
18- "Conceptual density functional theory description of etherification rate constant" The 14th Iranian Physical Chemistry Conference, Kish, Iran (2011) Research Activities:
-Theoretical, conceptual and computational developments of density functional theory (DFT) and applications in biological and material science systems; -Ab initio molecular modeling of nanoclusters - Quantitative structure-reactivity relationship and applications. - Inter and intra- molecular interactions - Nano particles, Nanorods, Nano wires
Packages Familiarity:
Package Gaussian 03 and G09 MOLPRO 2010 ADF Gamess AOMIX Dgrid Multiwfn GaussView AIM 2000 NBO 5 Chemoffice Chemcraft Hyperchem
Programming skills:
Fortran code
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