First Name : Mojtaba
Last Name : Alipour
Date of Birth : 1985
Last Academic Degree : Ph.D
Date of Employment : 2013
Academic Rank : Associate Professor
Department : Chemistry
College : College of Sciences
Address :
Phone :
Cell Phone :
Email : malipour@shirazu.ac.ir
Favorites : Theoretical and Computational Quantum Chemistry

Education Qualifications
Field: Physical Chemistry
Shiraz University (Iran)
Years: 2009 to 2012
Field: Physical Chemistry
Shiraz University (Iran)
Years: 2007 to 2009
Field: Pure Chemistry
Yazd University (Iran)
Years: 2003 to 2007

Published Papers in Academic Journals
1- Alipour M (2018) "Dipole moments of molecules with multi-reference character from optimally tuned range-separated density functional theory " J. Comput. Chem. 39:1-9
2- Alipour M (2018) "How reliable are Minnesota density functionals for modeling phosphorus-hydrogen NMR spin-spin coupling constants? " Theor. Chem. Acc. 137:8-17
3- Alipour M (2018) "Which information-theoretic quantity should we choose for steric analysis of water nanoclusters (H2O)n (n = 6, 32, 64)? (Invited paper for a special issue entitled Chemical Concepts From Density Functional Theory) " Acta Phys. -Chim. Sin. 34:407-413
4- Alipour M (2017) "On the opposite-spin to same-spin ratio of absolute and interaction MP2 correlation energy in parameter-free spin-opposite-scaled double hybrids " Chem. Phys. Lett. 684:423-426
5- Alipour M, Karimi kaha N (2017) "Dissecting the accountability of parameterized and parameter-free single-hybrid and double-hybrid functionals for photophysical properties of TADF-based OLEDs " J. Chem. Phys. 146:234304-234316
6- Alipour M, Mohseni S (2017) "Shedding light on the accuracy of optimally tuned range-separated approximations for evaluating oxidation potentials " J. Phys. Chem. A 121:4189-4201
7- Alipour M (2017) "Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20-mers " J. Mol. Graph. Model. 75:132-136
8- Alipour M, Damiri S (2017) "Development of a novel index for analysis of electronically excited states " ChemPhysChem 118:480-487
9- Alipour M, Fallahzadeh P (2017) "Nonempirically tuning range-separated functionals for dipole polarizabilities of nanostructures containing hydrogen bonds " Theor. Chem. Acc. 136:22-29
10- Alipour M (2017) "Application of information functional theory to ionization potential and polarizability " J. Quantum Chem. Spectrosc. 6:1-10
11- Alipour M, Fallahzadeh P (2016) "First principles optimally tuned range-separated density functional theory for prediction of phosphorus-hydrogen spin-spin coupling constants " Phys. Chem. Chem. Phys. 18:18431-18440
12- Alipour M, Safari Z (2016) "From information theory to quantitative description of steric effects " Phys. Chem. Chem. Phys. 18:17917-17929
13- Alipour M (2016) "Accountability of modern adiabatic connection-based double-hybrids constructed from cubic and quadratic integrand functions for dipole polarizabilities of water nanoclusters " Phys. Chem. Res. 4:469-477
14- Alipour M (2016) "Seeking for spin-opposite-scaled double-hybrid models free of fitted parameters " J. Phys. Chem. A 120:3726-3730
15- Alipour M, Fallahzadeh P (2016) "Order of stabilities in water nanoclusters: insight from some recent double-hybrid functionals " Int. J. Quantum Chem. 116:1173-1178
16- Alipour M (2016) "On the performance of time-dependent double-hybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds " Theor. Chem. Acc. 135:67-74
17- Alipour M (2016) "Isotropic polarizability of ozone from double-hybrid approximations " Chem. Phys. Lett. 644:163-166
18- Alipour M (2015) "Making a happy match between orbital-free density functional theory and information energy density " Chem. Phys. Lett. 635:210-212
19- Alipour M (2015) "Designing a paradigm for parameter-free double-hybrid density functionals through the adiabatic connection path " Theor. Chem. Acc. 134:87-94
20- Alipour M (2015) "Relative energies of water nanoclusters (H2O)20: comparison of empirical and nonempirical double-hybrids with generalized energy-based fragmentation approach " New J. Chem. 39:5534-5539
21- Alipour M (2015) "Comparison between hybrid functionals free of adjustable parameters and symmetry-adapted cluster–configuration interaction for electronically excited states of organic compounds: TD-PBE0-1/3 is better than expected " Theor. Chem. Acc. 134:70-76
22- Alipour M (2015) "Further evidences on the quality of meta-GGA linearly scaled one-parameter double-hybrids for frontier orbital energies " Chem. Phys. Lett. 623:14-16
23- Alipour M (2014) "In search of the appropriate theoretically justified mixing coefficient in parameter-free hybrid functionals for computing the NMR parameters " RSC Adv. 5:4737-4746
24- Alipour M (2014) "Novel recipe for double-hybrid density functional computations of linear and nonlinear polarizabilities of molecules and nanoclusters " J. Phys. Chem. A 118:5333-5342
25- Alipour M (2014) "Exploring the role of steric effect in the stability of clusters: Water hexamer as a test case " Chem. Phys. 434:11-14
26- Alipour M (2014) "How does LCDFT compare to SAC-CI for the treatment of valence and Rydberg excited states of organic compounds? " J. Phys. Chem. A 118:1741-1747
27- Alipour M (2014) "Theoretical determination of the differential polarizability and anisotropy of alkaline earth oxide nanoclusters (BeO)n [n=2–9]: The basis set and electron correlation effects " Int. J. Quantum Chem. 114:255-260
28- Alipour M (2013) "Wave vector, local momentum and local coordinate from the perspective of information theory " Mol. Phys. 111:3246-3248
29- 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
30- Alipour M (2013) "Does one-third scheme of PBE0 functional dominate over PBE0 for electronic properties of transition metal compounds? " Phys. Chem. Res. 1:104-110
31- Alipour M (2013) "How well can parametrized and parameter-free double-hybrid approximations predict response properties of hydrogen-bonded systems? Dipole polarizabilities of water nanoclusters as a working model " J. Phys. Chem. A 117:4506-4513
32- Alipour M (2013) "Validation of double-hybrid density functionals for electric response properties of transition-metal systems: A new paradigm based on physical considerations " J. Phys. Chem. A 117:2884-2890
33- 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
34- 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
35- 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
36- Mohajeri A, Alipour M (2012) "Product of position and momentum Fisher information measures under homogeneous potentials " Chem. Phys. 405:186-188
37- Mohajeri A, Alipour M (2012) "B2-PPW91: A promising double-hybrid density functional for the electric response properties " J. Chem. Phys. 136:124111-124114
38- 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
39- 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
40- 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
41- Alipour M, Mohajeri A (2011) "Onicescu information energy in terms of Shannon entropy and Fisher information densities " Mol. Phys. 110:403-405
42- 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
43- 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
44- Alipour M, Mohajeri A (2011) "Kinetic component of the correlation energy density functional: A quantitative description from information theory " Mol. Phys. 109:1967-1973
45- 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
46- 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
47- Mohajeri A, Alipour M, Ahmadi M (2011) "A graph theory study on (ZnS)n (n = 3–10) nanoclusters " Chem. Phys. Lett. 503:162-166
48- Mohajeri A, Alipour M (2011) "Zinc selenide nanoclusters: Static dipole polarizability and electronic properties " Int. J. Quantum Chem. 111:3888-3896
49- Mohajeri A, Alipour M (2011) "On the optical, electronic and structural properties of zinc sulfide nanoclusters " Int. J. Quantum Chem. 111:3841-3850
50- Alipour M, Mohajeri A (2010) "Computational insight into the static and dynamic polarizabilities of aluminum nanoclusters " J. Phys. Chem. A 114:12709-12715
51- Alipour M, Mohajeri A (2010) "Molecular electrostatic potential as a tool for evaluating the etherification rate constant " J. Phys. Chem. A 114:7417-7422
52- Mohajeri A, Alipour M (2010) "Conceptual density functional theory study on dichloropyridines as ambiphilic molecules " Struct. Chem. 21:727-733
53- 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
54- 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
55- Mohajeri A, Alipour M (2009) "Information energy as an electron correlation measure in atomic and molecular systems " Int. J. Quantum Info. 7:801-809

Papers and Abstracts in Conference Proceedings
1-Alipour M, Mohajeri A "Conceptual density functional theory description of etherification rate constant " 14th Iranian Physical Chemistry Conference (2011)
2-Alipour M, Mohajeri A "Zinc chalcogenide nanoclusters: stability and electronic properties " International Congress on Nanoscience and Nanotechnology (2010)
3-Mohajeri A, Alipour M "From information theories to electron correlation energy " The 13th Iranian Physical Chemistry Conference (2010)
4-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)
5-Mohajeri A, Alipour M "Estimation of atomic and molecular correlation energies from the electron density at the nucleus " 12th Iranian Physical Chemistry Seminar (2009)

Courses Taught
General Chemistry2
Quantum Chemistry Fundamentals
Molecular Spectroscopy
Chemical Engineering General Chemistry
Basic General Chemistry
Molecular Spectroscopy
Quantum Chemistry 1
Computer in Chemistry

Graduate Thesis Advisor (6)
Student FullName Subject Defense Year
Graduate Thesis Advisor (8)
Student FullName Subject Defense Year
Quantum mechanical investigations of i) challenging molecule (Mn۲) and ii) some challenging properties such as dipole moment and aromaticity
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
Taravat Energy partitioning schemes of intermolecular interactions and theoretical rationalization of chemical reactivity from the perspective of density functional theory
Zeinab Badooei Correlation energy and electronic properties based on information functional theory
Student FullName Subject Defense Year
Zahra Zare A Theoretical Study on the Kinetics of the HO۲+H۲ Reaction
Molecular Design of Indoles for Efficient Dye-Sensitized Solar Cells
Maryam Mehdizade A Theoretical Study on the Kinetics of the C۲H۳+Cl۲ Reaction
Saeedeh Aminsafaee Noncovalent interactions in fullerene like derivatives: i)Endohedral confinement of noble gas atoms ii)Pnicogen bonds
Fatemeh Haghshenas Theoretical study of the H۲O۲ adsorption on (TiO۲) n (n=۵-۱۰) nanoclusters
Behshad Poorshiri golaki A Theoretical Study on the Kinetics of the Reaction of HO۲ with OH Radicals
Hengameh Setoodeh Computational design of organic semiconductors for upgrading the performance of field effect transistors