

1 Alipour M (2018) "Dipole moments of molecules with multireference character from optimally tuned rangeseparated density functional theory " J. Comput. Chem. 39:19 


2 Alipour M (2018) "How reliable are Minnesota density functionals for modeling phosphorushydrogen NMR spinspin coupling constants? " Theor. Chem. Acc. 137:817 


3 Alipour M (2018) "Which informationtheoretic 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. 34:407413 


4 Alipour M (2017) "On the oppositespin to samespin ratio of absolute and interaction MP2 correlation energy in parameterfree spinoppositescaled double hybrids " Chem. Phys. Lett. 684:423426 


5 Alipour M, Karimi kaha N (2017) "Dissecting the accountability of parameterized and parameterfree singlehybrid and doublehybrid functionals for photophysical properties of TADFbased OLEDs " J. Chem. Phys. 146:234304234316 


6 Alipour M, Mohseni S (2017) "Shedding light on the accuracy of optimally tuned rangeseparated approximations for evaluating oxidation potentials " J. Phys. Chem. A 121:41894201 


7 Alipour M (2017) "Gauging the performance of some density functionals including dispersion and nonlocal corrections for relative energies of water 20mers " J. Mol. Graph. Model. 75:132136 


8 Alipour M, Damiri S (2017) "Development of a novel index for analysis of electronically excited states " ChemPhysChem 118:480487 


9 Alipour M, Fallahzadeh P (2017) "Nonempirically tuning rangeseparated functionals for dipole polarizabilities of nanostructures containing hydrogen bonds " Theor. Chem. Acc. 136:2229 


10 Alipour M (2017) "Application of information functional theory to ionization potential and polarizability " J. Quantum Chem. Spectrosc. 6:110 


11 Alipour M, Fallahzadeh P (2016) "First principles optimally tuned rangeseparated density functional theory for prediction of phosphorushydrogen spinspin coupling constants " Phys. Chem. Chem. Phys. 18:1843118440 


12 Alipour M, Safari Z (2016) "From information theory to quantitative description of steric effects " Phys. Chem. Chem. Phys. 18:1791717929 


13 Alipour M (2016) "Accountability of modern adiabatic connectionbased doublehybrids constructed from cubic and quadratic integrand functions for dipole polarizabilities of water nanoclusters " Phys. Chem. Res. 4:469477 


14 Alipour M (2016) "Seeking for spinoppositescaled doublehybrid models free of fitted parameters " J. Phys. Chem. A 120:37263730 


15 Alipour M, Fallahzadeh P (2016) "Order of stabilities in water nanoclusters: insight from some recent doublehybrid functionals " Int. J. Quantum Chem. 116:11731178 


16 Alipour M (2016) "On the performance of timedependent doublehybrid density functionals for description of absorption and emission spectra of heteroaromatic compounds " Theor. Chem. Acc. 135:6774 


17 Alipour M (2016) "Isotropic polarizability of ozone from doublehybrid approximations " Chem. Phys. Lett. 644:163166 


18 Alipour M (2015) "Making a happy match between orbitalfree density functional theory and information energy density " Chem. Phys. Lett. 635:210212 


19 Alipour M (2015) "Designing a paradigm for parameterfree doublehybrid density functionals through the adiabatic connection path " Theor. Chem. Acc. 134:8794 


20 Alipour M (2015) "Relative energies of water nanoclusters (H2O)20: comparison of empirical and nonempirical doublehybrids with generalized energybased fragmentation approach " New J. Chem. 39:55345539 


21 Alipour M (2015) "Comparison between hybrid functionals free of adjustable parameters and symmetryadapted cluster–configuration interaction for electronically excited states of organic compounds: TDPBE01/3 is better than expected " Theor. Chem. Acc. 134:7076 


22 Alipour M (2015) "Further evidences on the quality of metaGGA linearly scaled oneparameter doublehybrids for frontier orbital energies " Chem. Phys. Lett. 623:1416 


23 Alipour M (2014) "In search of the appropriate theoretically justified mixing coefficient in parameterfree hybrid functionals for computing the NMR parameters " RSC Adv. 5:47374746 


24 Alipour M (2014) "Novel recipe for doublehybrid density functional computations of linear and nonlinear polarizabilities of molecules and nanoclusters " J. Phys. Chem. A 118:53335342 


25 Alipour M (2014) "Exploring the role of steric effect in the stability of clusters: Water hexamer as a test case " Chem. Phys. 434:1114 


26 Alipour M (2014) "How does LCDFT compare to SACCI for the treatment of valence and Rydberg excited states of organic compounds? " J. Phys. Chem. A 118:17411747 


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. 114:255260 


28 Alipour M (2013) "Wave vector, local momentum and local coordinate from the perspective of information theory " Mol. Phys. 111:32463248 


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. 24:339348 


30 Alipour M (2013) "Does onethird scheme of PBE0 functional dominate over PBE0 for electronic properties of transition metal compounds? " Phys. Chem. Res. 1:104110 


31 Alipour M (2013) "How well can parametrized and parameterfree doublehybrid approximations predict response properties of hydrogenbonded systems? Dipole polarizabilities of water nanoclusters as a working model " J. Phys. Chem. A 117:45064513 


32 Alipour M (2013) "Validation of doublehybrid density functionals for electric response properties of transitionmetal systems: A new paradigm based on physical considerations " J. Phys. Chem. A 117:28842890 


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. 113:18031811 


34 Alipour M, Mohajeri A (2012) "On the utility of momentum space in the density functional theory description of the steric effects " Mol. Phys. 110:28952899 


35 Alipour M, Mohajeri A (2012) "On the electronic spectra and optical properties of [(eta5C5H5)(L)2M(GaMe2)] complexes (M = Fe, Ru, Os; L = CO, PMe3): A theoretical approach " J. Organomet. Chem. 718:5763 


36 Mohajeri A, Alipour M (2012) "Product of position and momentum Fisher information measures under homogeneous potentials " Chem. Phys. 405:186188 


37 Mohajeri A, Alipour M (2012) "B2PPW91: A promising doublehybrid density functional for the electric response properties " J. Chem. Phys. 136:124111124114 


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. 392:105106 


39 Mohajeri A, Alipour M (2012) "Timedependent density functional theory benchmarking for the calculations of atomic spectra: Efficiency of excETDZ basis set " Theor. Chem. Acc. 131:11481157 


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. 25:797802 


41 Alipour M, Mohajeri A (2011) "Onicescu information energy in terms of Shannon entropy and Fisher information densities " Mol. Phys. 110:403405 


42 Mohajeri A, Alipour M (2011) " Assessment of longrange corrected density functionals for dipole polarizability calculations of MX (M = YCd; X = F, Cl, Br ) molecules " J. Comput. Methods Sci. Eng. 11:301311 


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. 387:510 


44 Alipour M, Mohajeri A (2011) "Kinetic component of the correlation energy density functional: A quantitative description from information theory " Mol. Phys. 109:19671973 


45 Mohajeri A, Alipour M, Mousaee M (2011) "HalogenHydride interaction between ZX (Z = CN, NC; X = F, Cl, Br) and HMgY (Y = H, F, Cl, Br, CH3 ) " J. Phys. Chem. A 115:44574466 


46 Alipour M, Mohajeri A (2011) "On the performance of density functional schemes for computing the static dipole polarizability of 4d transitionmetal monohalides " Mol. Phys. 109:14391452 


47 Mohajeri A, Alipour M, Ahmadi M (2011) "A graph theory study on (ZnS)n (n = 3–10) nanoclusters " Chem. Phys. Lett. 503:162166 


48 Mohajeri A, Alipour M (2011) "Zinc selenide nanoclusters: Static dipole polarizability and electronic properties " Int. J. Quantum Chem. 111:38883896 


49 Mohajeri A, Alipour M (2011) "On the optical, electronic and structural properties of zinc sulfide nanoclusters " Int. J. Quantum Chem. 111:38413850 


50 Alipour M, Mohajeri A (2010) "Computational insight into the static and dynamic polarizabilities of aluminum nanoclusters " J. Phys. Chem. A 114:1270912715 


51 Alipour M, Mohajeri A (2010) "Molecular electrostatic potential as a tool for evaluating the etherification rate constant " J. Phys. Chem. A 114:74177422 


52 Mohajeri A, Alipour M (2010) "Conceptual density functional theory study on dichloropyridines as ambiphilic molecules " Struct. Chem. 21:727733 


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) 907:115118 


54 Mohajeri A, Alipour M (2009) "Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules " Chem. Phys. 360:132136 


55 Mohajeri A, Alipour M (2009) "Information energy as an electron correlation measure in atomic and molecular systems " Int. J. Quantum Info. 7:801809 