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1

Onicescu information energy in terms of Shannon entropy and Fisher information densities

Alipour, Mojtaba, Mohajeri, Afshan

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 93 KB

english, 2012

2

Alizarin Red S-TiO2-catalyzed cascade C(sp3)H to C(sp2)H bond formation/ cyclization reactions toward tetrahydroquinoline derivatives under visible light irradiation

Hosseini-Sarvari, Mona, Koohgard, Mehdi, firoozy, somayeh, Mohajeri, Afshan, tavakolian, hosein

Journal:

New Journal of Chemistry

Year:

2018

Language:

english

File:

PDF, 2.48 MB

english, 2018

3

Application of quantum topological molecular similarity descriptors in QSPR study of the O-methylation of substituted phenols

Bahram Hemmateenejad, Afshan Mohajeri

Journal:

Journal of Computational Chemistry

Year:

2008

Language:

english

File:

PDF, 249 KB

english, 2008

4

Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules

Afshan Mohajeri, Mojtaba Alipour

Journal:

Chemical Physics

Year:

2009

Language:

english

File:

PDF, 197 KB

english, 2009

5

Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS

Afshan Mohajeri, Bahram Hemmateenejad, Ahmadreza Mehdipour, Ramin Miri

Journal:

Journal of Molecular Graphics and Modelling

Year:

2008

Language:

english

File:

PDF, 466 KB

english, 2008

6

On the relationship between one-electron potential and densities of Fisher information and Shannon entropy

Mojtaba Alipour, Afshan Mohajeri

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 159 KB

english, 2012

7

Design of nanoscale molecular wire based on diphenylacetylene: Role of linkage

Afshan Mohajeri, Abdolrasul Zare

Journal:

Computational Materials Science

Year:

2009

Language:

english

File:

PDF, 594 KB

english, 2009

8

Product of position and momentum Fisher information measures under homogeneous potentials

Afshan Mohajeri, Mojtaba Alipour

Journal:

Chemical Physics

Year:

2012

Language:

english

File:

PDF, 173 KB

english, 2012

9

On the performance of density functional schemes for computing the static dipole polarizability of 4d transition-metal monohalides

Alipour, Mojtaba, Mohajeri, Afshan

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 161 KB

english, 2011

10

Tuning the halogen–hydride interaction: the role of halogen and metal environments

Mohajeri, Afshan, Fallahzadeh, Raheleh

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 344 KB

english, 2015

11

Kinetic component of the correlation energy density functional: a quantitative description from information theory

Alipour, Mojtaba, Mohajeri, Afshan

Journal:

Molecular Physics

Year:

2011

Language:

english

File:

PDF, 187 KB

english, 2011

12

A nano tetraimine Pd(0) complex: synthesis, characterization, computational studies and catalytic applications in the Heck–Mizoroki reaction in water

Mandegani, Zeinab, Asadi, Mozaffar, Asadi, Zahra, Mohajeri, Afshan, Iranpoor, Nasser, Omidvar, Akbar

Journal:

Green Chemistry

Year:

2015

Language:

english

File:

PDF, 1.98 MB

english, 2015

13

On the utility of momentum space in the density functional theory description of the steric effect

Alipour, Mojtaba, Mohajeri, Afshan

Journal:

Molecular Physics

Year:

2012

Language:

english

File:

PDF, 383 KB

english, 2012

14

Cu2O/TiO2 nanoparticles as visible light photocatalyst concerning C(sp2)-P bond formation

Hosseini-Sarvari, Mona, jafari, farima, Mohajeri, Afshan, Hassani, Nasim

Journal:

Catalysis Science & Technology

Year:

2018

Language:

english

File:

PDF, 1.22 MB

english, 2018

15

Theoretical investigation on antioxidant activity of vitamins and phenolic acids for designing a novel antioxidant

Afshan Mohajeri, S. Somayeh Asemani

Journal:

Journal of Molecular Structure

Year:

2009

Language:

english

File:

PDF, 491 KB

english, 2009

16

Estimation of atomic correlation energies from the electron density at the nucleus and atomic additivity of the correlation energy in molecules

Afshan Mohajeri, Mojtaba Alipour

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2009

Language:

english

File:

PDF, 308 KB

english, 2009

17

The role of substituent on the aromaticity variation of mono- and di-substituted aza analogs of indole

Afshan Mohajeri, Mozhgan Shahamirian

Journal:

Journal of Molecular Structure: THEOCHEM

Year:

2010

Language:

english

File:

PDF, 187 KB

english, 2010

18

Substituent effect on local aromaticity in mono and di-substituted heterocyclic analogs of naphthalene

Afshan Mohajeri, Mozhgan Shahamirian

Journal:

Journal of Physical Organic Chemistry

Year:

2010

Language:

english

File:

PDF, 353 KB

english, 2010

19

On the optical, electronic, and structural properties of zinc sulfide nanoclusters

Afshan Mohajeri, Mojtaba Alipour

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 207 KB

english, 2011

20

Zinc selenide nanoclusters: Static dipole polarizability and electronic properties

Afshan Mohajeri, Mojtaba Alipour

Journal:

International Journal of Quantum Chemistry

Year:

2011

Language:

english

File:

PDF, 315 KB

english, 2011

21

Conceptual density functional theory study on dichloropyridines as ambiphilic molecules

Afshan Mohajeri, Mojtaba Alipour

Journal:

Structural Chemistry

Year:

2010

Language:

english

File:

PDF, 624 KB

english, 2010

22

Electron delocalization and aromaticity variations in the stacked nucleic acid base pairs

Afshan Mohajeri, Nazanin Davari

Journal:

Structural Chemistry

Year:

2010

Language:

english

File:

PDF, 441 KB

english, 2010

23

A graph theory study on (ZnS)n (n = 3–10) nanoclusters

Afshan Mohajeri, Mojtaba Alipour, Mohammad B. Ahmadi

Journal:

Chemical Physics Letters

Year:

2011

Language:

english

File:

PDF, 345 KB

english, 2011

24

Multi-way Analysis of Quantum Topological Molecular Similarity Descriptors for Modeling Acidity Constant of Some Phenolic Compounds

Mahnaz Esteki, Bahram Hemmateenejad, Taghi Khayamian, Afshan Mohajeri

Journal:

Chemical Biology & Drug Design

Year:

2007

Language:

english

File:

PDF, 466 KB

english, 2007

25

From density functional steric analysis and molecular electrostatic potential to the estimation of etherification rate constant

Mojtaba Alipour, Afshan Mohajeri

Journal:

Journal of Physical Organic Chemistry

Year:

2012

Language:

english

File:

PDF, 390 KB

english, 2012

26

Time-dependent density functional theory benchmarking for the calculations of atomic spectra: efficiency of exc-ETDZ basis set

Afshan Mohajeri, Mojtaba Alipour

Journal:

Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)

Year:

2012

Language:

english

File:

PDF, 389 KB

english, 2012

27

Linear optical properties and their bond length dependence of yttrium bromide from ab initio and density functional theory calculations

Mojtaba Alipour, Afshan Mohajeri

Journal:

Chemical Physics

Year:

2011

Language:

english

File:

PDF, 290 KB

english, 2011

28

Pi-electron delocalization in aza derivatives of naphthalene and indole

Afshan Mohajeri, Mozhgan Shahamirian

Journal:

Computational and Theoretical Chemistry

Year:

2011

Language:

english

File:

PDF, 298 KB

english, 2011

29

On the electronic spectra and optical properties of [(η5-C5H5)(L)2M(GaMe2)] complexes (M = Fe, Ru, Os; L = CO, PMe3): A theoretical approach

Mojtaba Alipour, Afshan Mohajeri

Journal:

Journal of Organometallic Chemistry

Year:

2012

Language:

english

File:

PDF, 533 KB

english, 2012

30

Assessing the performance of density functional theory for the dynamic polarizabilities of amino acids: Treatment of correlation and role of exact exchange

Alipour, Mojtaba, Mohajeri, Afshan

Journal:

International Journal of Quantum Chemistry

Year:

2013

Language:

english

File:

PDF, 464 KB

english, 2013

31

Prediction and characterization of halogen–hydride interaction in CunHn···ClC2Z and CunH···ClC2Z complexes (n

Mohajeri, Afshan, Baresh, Imaneh, Alipour, Mojtaba

Journal:

Structural Chemistry

Year:

2013

Language:

english

File:

PDF, 513 KB

english, 2013

32

Halogen−Hydride Interaction between Z−X (Z = CN, NC; X = F, Cl, Br) and H−Mg−Y (Y = H, F, Cl, Br, CH 3 )

Mohajeri, Afshan, Alipour, Mojtaba, Mousaee, Mahboubeh

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 2.70 MB

english, 2011

33

Detection and Evaluation of Hydrogen Bond Strength in Nucleic Acid Base Pairs

Mohajeri, Afshan, Nobandegani, Fatemeh Fadaei

Journal:

Journal of Physical Chemistry A

Year:

2008

Language:

english

File:

PDF, 350 KB

english, 2008

34

Molecular Electrostatic Potential as a tool for Evaluating the Etherification Rate Constant

Alipour, Mojtaba, Mohajeri, Afshan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 164 KB

english, 2010

35

Structure and energetics of Li/Na, Li/K, and K/Na bimetallic hexamers

Afshan Mohajeri, Mehdi Mahmoodinia

Journal:

Journal of the Iranian Chemical Society

Year:

2013

Language:

english

File:

PDF, 612 KB

english, 2013

36

Computational Insight into the Static and Dynamic Polarizabilities of Aluminum Nanoclusters

Alipour, Mojtaba, Mohajeri, Afshan

Journal:

Journal of Physical Chemistry A

Year:

2010

Language:

english

File:

PDF, 2.42 MB

english, 2010

37

Density Functional Theory Study on the Static Dipole Polarizability of Boron Nitride Nanotubes: Single Wall and Coaxial Systems

Mohajeri, Afshan, Omidvar, Akbar

Journal:

The Journal of Physical Chemistry C

Year:

2014

Language:

english

File:

PDF, 834 KB

english, 2014

38

Probing the sensing property of ice nanotubes toward atmospheric gas

Mohajeri, Afshan, Khademi, Azadeh

Journal:

Computational and Theoretical Chemistry

Year:

2014

Language:

english

File:

PDF, 864 KB

english, 2014

39

Nano Structures of Group 13–15 Mixed Heptamer Clusters: A Computational Study

Mohajeri, Afshan, Ebadi, Mahsa

Journal:

Journal of Physical Chemistry A

Year:

2012

Language:

english

File:

PDF, 1.14 MB

english, 2012

40

Structure and Electronic Properties of Amino Acid Ionic Liquids

Mohajeri, Afshan, Ashrafi, Abolfazl

Journal:

Journal of Physical Chemistry A

Year:

2011

Language:

english

File:

PDF, 1.55 MB

english, 2011

41

Ammonia nanotubes and their interactions with coinage metals

Mohajeri, Afshan, Bozorgizadeh, Tahereh

Journal:

Chemical Physics

Year:

2014

Language:

english

File:

PDF, 1.00 MB

english, 2014

42

Investigating the nature of intermolecular and intramolecular bonds in noble gas containing molecules

Mohajeri, Afshan, Bitaab, Nafiseh

Journal:

International Journal of Quantum Chemistry

Year:

2015

Language:

english

File:

PDF, 346 KB

english, 2015

43

INFORMATION ENERGY AS AN ELECTRON CORRELATION MEASURE IN ATOMIC AND MOLECULAR SYSTEMS

MOHAJERI, AFSHAN, ALIPOUR, MOJTABA

Journal:

International Journal of Quantum Information

Year:

2009

Language:

english

File:

PDF, 162 KB

english, 2009

44

METAL ION-LIGAND INTERACTION: HSAB PRINCIPLE VERSUS NBO AND AIM VIEW POINTS

MOHAJERI, AFSHAN, ABASI, MARYAM

Journal:

Journal of Theoretical and Computational Chemistry

Year:

2006

Language:

english

File:

PDF, 185 KB

english, 2006

45

Promotional effect of the electron donating functional groups on the gas sensing properties of graphene nanofakes

Omidvar, Akbar, Mohajeri, Afshan

Journal:

Year:

2015

Language:

english

File:

PDF, 1.13 MB

english, 2015

46

Fullerene-based materials for solar cell applications: Design of novel acceptors for efficient polymer solar cells-a DFT study

Mohajeri, Afshan, Omidvar, Akbar

Journal:

Physical Chemistry Chemical Physics

Year:

2015

Language:

english

File:

PDF, 1.74 MB

english, 2015

47

B2-PPW91: A promising double-hybrid density functional for the electric response properties

Mohajeri, Afshan, Alipour, Mojtaba

Journal:

The Journal of Chemical Physics

Year:

2012

Language:

english

File:

PDF, 180 KB

english, 2012

48

Decorated graphyne and its boron nitride analogue as versatile nanomaterials for CO detection

Omidvar, Akbar, Mohajeri, Afshan

Journal:

Molecular Physics

Year:

2015

Language:

english

File:

PDF, 839 KB

english, 2015

49

Reply to the 'Comment on “Fullerene-based materials for solar cell applications: design of novel acceptors for efficient polymer solar cells - a DFT study”' by D. S. Sabirov, A. O. Terentyev and I. S. Shepelevich, Phys. Chem. Chem. Phys., 2016, 10.1039/C5CP05408G

Mohajeri, Afshan, Omidvar, Akbar

Journal:

Physical Chemistry Chemical Physics

Year:

2016

Language:

english

File:

PDF, 514 KB

english, 2016

50

Li-decoration on the edge oxidized graphyne and graphdiyne: A first principles study

Mohajeri, Afshan, Shahsavar, Azin

Journal:

Computational Materials Science

Year:

2016

Language:

english

File:

PDF, 1.61 MB

english, 2016

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