**[1] **A computational NICS and ^{13}C NMR characterization of BN-substituted^{60}C fullerenes

**Maryam Anafcheh**, NasserL. Hadipour, Physica E 44(2011) 400–404.

**[2] **A computational investigation of ^{11}B Electric Field Gradient and Chemical Shielding Tensors as well as NBO analysis in the B80 fullerene

**Maryam Anafcheh, **Reza Ghafouri, Solid State Sciences 14 (2012) 381-386.

**[3] **A computational proof toward correlation between the theoretical chemicalconcept of electrophilicity index for the acceptors of C60 and C70 fullerenederivatives with the open-circuit voltage of polymer-fullerene solar cells

**Maryam Anafcheha, **Reza Ghafouri , Nasser L. Hadipour, Solar Energy Materials & Solar Cells 105 (2012) 125–131.

**[4] **Density functional investigation of the electronic properties of B80 fullerene exposed to regioselective chemisorption of nucleophiles NH3, PH3 and AsH3

**Maryam Anafcheh**, Reza Ghafouri, Superlattices and Microstructures 52 (2012) 861–871.

**[5] **Exploring magnetic properties inside full equatorial BN-substituted fullerenes C_{n} (n=20, 24, 30, 36, 60, 80): A computational NICS characterization

Reza Ghafouri**, MaryamAnafcheh***, Physica E 44 (2012) 1386–1391.

**[6] **^{1}H and ^{29}Si NMR investigation of Si_{n}H_{n}polysilanes with n<60: A DFT study

**Maryam Anafcheh, **Reza Ghafouri, Nasser L. Hadipour, Physica E 44 (2012) 2099–2104.

**[7] **A Computational NICS and ^{13}C NMR Characterization of C_{60-2n}Si_{n }Heterofullerenes (*n* = 1, 2, 6, 12, 20, 24, 30)

Reza Ghafouri**, MaryamAnafcheh***, J ClustSci 23 (2012) 469–480.

**[8] **A computational NICS and 13C NMR characterization of the substitution patterns of C70-

2x(BN)x fullerenes (x=1–25)

Reza Ghafouri**, Maryam Anafcheh***, Journal of Physics and Chemistry of Solids 73 (2012)

1378–1384.

**[9] **Investigation of curvature effects on the nitrogen and boron electric field gradient and

chemical shielding tensors in the mono-BN-substituted fullerenes: A density functional theory

**Maryam Anafcheh, **Reza Ghafouri, Physica E 45(2012) 183–189.

**[10] **Exploring the electronic and magnetic properties of C60 fullerene dimers with ladderane-like

hexagonal bridges

**Maryam Anafcheh**, Reza Ghafouri, Computational and Theoretical Chemistry1000 (2012) 85-91.

**[11] **Exploring electronic structures for the most stable isomers of C_{12}B_{6}N_{6} and B_{6}N_{6}C_{12} heterofullerenes based on NMR, NICS and NBO analysis: A DFT study

**Maryam Anafcheh, **Reza Ghafouri, Fereshteh Naderi, Physica E 44 (2012)1992–1998.

**[12] **A computational NMR and NICS Characterization of AlN-Substituted Fullerenes: C_{58}AlN to C_{24}Al_{12}N_{12 }C/Al/N Balls

Reza Ghafouri, **Maryam Anafcheh, **and Fereshteh Naderi, J. Comp. & Ther. Nanoscience, 10 (2013) 1–8.

**[13] **A DFT exploration of structural and electronic properties of a photoswitchable octapeptide cyclized with (4-aminomethyl)phenylazobenzoic

Fatemeh Ektefa,** Maryam Anafcheh, **and Nasser L. Hadipour, Computational and Theoretical Chemistry 977 (2011) 1–8.

**[14] **A computational investigation of the electronic properties of Octahedral Al_{n}N_{n} and Al_{n}P_{n} cages (n=12, 16, 28, 36, and 48)

Marzieh Saeedi, **Maryam Anafcheh**, Reza Ghafouri, Nasser L. Hadipour, Struct Chem, 24(2013) 681-689

**[15]** An Investigation of Curvature Effects on the Nitrogen and Boron Chemical Shielding Tensors as well as NICS Characterization of BN Nanotubes with Stone-Wales Defects: A DFT study

Reza Ghafouri, **Maryam Anafcheh****, **Superlattices and Microstructures 55 (2013) 33-44.

**[16]** A computational NICS and ^{13}C NMR characterization of the polyfluorofullerenes

C_{60}Fn (n = 18, 20, 24, 36 and 48)

Reza Ghafouri , **Maryam Anafcheh**, Journal of Fluorine Chemistry 145 (2013) 88-94

**[17]** A computational investigation of electronic structure as well as ^{19}F and ^{29}Si chemical shielding tensors in the fluorinated silicon fullerenes Si_{n}F_{n} (n** ≤** 60)

**Maryam Anafcheh**, Reza Ghafouri, Physica E 48 (2013) 13-20.

**[18]**** **Computational NICS^{ }and ^{13}C NMR Characterization of Substitution Patterns of

C_{60-n}N* _{n}* Fullerenes (

**Maryam Anafcheh**, Reza Ghafouri, and Fereshteh Naderi, Journal of Theoretical and Computational Chemistry 12 (2013) 13500091-135000912

**[19]**** **A computational investigation of the electronic properties of partially hydrogenated fullerenes C_{60}H_{n} (*n*=18, 20, 24, 36 and 48)

Reza Ghafouri , **Maryam Anafcheh**, Fullerenes, Nanotubes and Carbon Nanostructures, Impress

**[20]** Exploring magnetic properties and Curved p-Conjugation of BxNyCznanotubes using density functional theory

Mohammad Aghamohammadi, Parvin Shahdousti, Reza Ghafouri, **Maryam Anafcheh**

Superlattices and Microstructures 57 (2013) 66–76.

**[21]** Exploring the electronic and magnetic properties of zigzag and armchair BC2N nanotubes: a DFT study

Reza Ghafouri, **Maryam Anafcheh**, Fereshteh Naderi, Struct Chem, 25 (2014)95-102

[22] Theoretical studies on one-dimensional polymers constructed from BN-substituted C_{36} fullerene

** Maryam Anafcheh**, Reza Ghafouri, Computational and Theoretical Chemistry 1017(2013) 1-6

[23] Evaluation of on-cage phosphorus doping of hydrogenated silicon fullerenes: a computational study

**Maryam Anafcheh**, Reza Ghafouri, Struct Chem 25 (2014) 37-42

[24] Substitutionally Silicon Doping of Defect sites in Stone-Wales defective Carbon Nanotubes

: A Density Functional Theory Study

**Maryam Anafcheh**, ^{ }Reza Ghafouri, Superlattices and Microstructures 60 (2013) 1-9

[25] Carbon Doping of Defect sites in Stone-Wales defective Boron-nitride Nanotubes: A Density Functional Theory Study

**Maryam Anafcheh**, ^{ }Reza Ghafouri, J Cluster Science 24 (2013) 865-879.

[26]** **Density functional investigation of the electronic and magnetic properties of

Si_{20-n}H_{20-n}P_{n} heterofullerenes (n= 1, 2, 5, and 10)

**Maryam Anafcheh**, Reza Ghafouri, Phosphorus, Sulfur, and Silicon and the Related Elements, 189 (2014) 60-73.

[27] Electronic and Chemical Characterization of Aluminum–Nitrogen (AlN) Substituted Fullerenes: C_{58}AlN to C_{24}Al_{12}N_{12}

**Maryam Anafcheh**, Reza Ghafouri, Fereshteh Naderi, J Clust Sci 24 (2013) 327–339.

[28] A computational investigation of ^{11}B and ^{15}N chemical shielding tensors as well as local

aromaticity based on NICS characterization in the N/B doped triangular graphene quantum dots

**Maryam Anafcheh**, Reza Ghafouri, Superlattices and Microstructures 62 (2013) 207–216.

[29] Mono- and multiply-functionalized fullerene derivatives through 1,3-dipolar cycloadditions: A DFT study

**Maryam Anafcheh**, Reza Ghafouri, Physica E 56 (2014) 351–356.

[30] Theoretical identification of the lowest-energy structure of C_{70-n}Si_{n}, n=1, 2, 6, 10, and 20 Heterofullerenes

**Maryam Anafcheh**, Reza Ghafouri, Struct chem 25 (2014) 617-623.

[31] (SiH)_{48}X_{12} heterofullerenes with the group III and V dopants: A DFT* *Prediction of Geometry, Stability, and Electronic Structure

**Maryam Anafcheh**, Reza Ghafouri, J Clust Sci 25 (2014) 505-515.

[32] Fully and partially exohydrogenated Si_{80} fullerene cage: a DFT study

Reza Ghafouri, **Maryam Anafcheh**, Mansour Zahedi, Struct Chem 25 (2014) 575-581.

[33] Stone–Wales defect formationin the zigzag and armchair BC_{2}N nanotubes: A DFT study

Reza Ghafouri, **Maryam Anafcheh**, Mansour Zahedi, Physica E Low-dimensional Systems and Nanostructures 58 (2014) 94–100

[34] 1,3-Dipolar cycloaddition of BC_{2}N nanotubes: A DFT study

**Maryam Anafcheh**, Reza Ghafouri, Computational and Theoretical Chemistry 1034 (2014)

[35] Theoretical identification of the lowest energy structure of C_{70−n }Sin , n = 1, 2, 6, 10, and 20 heterofullerenes

**Maryam Anafcheh**, Reza Ghafouri , Structural Chemistry 25(2014)

[36] Fully and partially exohydrogenated Si80 fullerene cage: A DFT study

Reza Ghafouri , **Maryam Anafcheh** , Mansour Zahedi, Structural Chemistry 25(2014)

[37] Fullerene Dimers Connected through C24 and C36 Bridge Cages

**Maryam Anafcheh**, Reza Ghafouri, Bulletin of the Korean Chemical Society 35(2014) 1005-1010

[38] Theoretical Investigation of Mono and Multiply Oxygenated C70 Fullerenes

**Maryam Anafcheh**, Reza Ghafouri, Journal of Cluster Science 25(2014)1109-1119

[39] BN Belts: From Small Fullerenes to Nanocapsules

**Maryam Anafc**heh, Reza Ghafouri, Journal of Cluster Science 25 (2014) 1173-1185

[40] A Computational Investigation of the Electronic Properties of Partially Hydrogenated Fullerenes C_{60}H_{n} (n = 18, 20, 24, 36 and 48)

Reza Ghafouri , **Maryam Anafcheh**, Fullerenes Nanotubes and Carbon Nanostructures 23 (2015) 40-48

[41] Theoretical study on the mono and multiply oxygenated Si60H60 fullerene

**Maryam Anafcheh**, Reza Ghafouri, Fatemeh Ektefa, Mansour Zahedi, Molecular Physics (2015)

[42] Boron-nitride ad-unit and carbon ad-dimer defects in the boron nitride nanotubes

**Maryam Anafcheh**, Reza Ghafouri, Fatemeh Ektefa, Mansour Zahedi, Journal of Physics and Chemistry of Solids 79 (2015)

[43] Cyclosulfurization of C60 and C70 fullerenes: a DFT study

**Maryam Anafcheh*** , Fatemeh Ektefa, Structural Chemistry 26( 2015) 1115-1124

[44] Functionalization of Pentagon-Pentagon Edges of Fullerenes by Cyclic Polysulfides: A DFT Study

**Maryam Anafcheh**, Zahra Khodadadi, Fatemeh Ektefa, Reza Ghafouri, Journal of Physics and Chemistry of Solids 92 ( 2015)

**[1]**“Exploring the Base Functionalized single walled Carbon Nanotubes:Abintio Study” **Maryam Anafcheh***, Reza Ghafouri and Nasser L. Hadipour

*11 ^{th} Iranian physical chemistry conference*, Mohaghegh Ardabili University, Ardabil, Iran, July 21-24

**[2]**“An Investigation of Hydrogen Bonding and Stacked Sreucture Effect onNitrogen and Oxygen Electric Gradient Tensors in DNA Hairpin : A DFT Study”

**Maryam Anafcheh***, Reza Ghafouri and Nasser L. Hadipour

*11 ^{th} Iranian physical chemistry conference*, Mohaghegh Ardabili University, Ardabil, Iran, July 21-24

**[3]**“A Theoretical Study of Hydrogen Bonding Effect on ^{17}O and ^{14}N Electic Field Gradient Tensors in the base pairs of Guanine–Cytosine and Adenine–Thymine in the Real Crystalline Structure of DNA”

**Maryam Anafcheh***, Reza Ghafouri and Nasser L. Hadipour

*8th Iran Biophysical Chemistry Conference*, University of Sistan& Baluchistan,**Zahedan**, Iran, March 11-13, **2008****.**

**[4]**“A Study of Isomorphously Substituted Effects on ^{17}O and ^{2}H Electeric Field Gradient Tensors in the MCM-22 Zeolite with Density Functional Theory"

**MaryamAnafcheh**, Reza Ghafouri, Mohammad Reza SalehParhizkar and Nasser L. Hadipour*

*I ^{th} International conference of Zeolite*, Amir Kabir University of Technology, Tehran, Iran, April 29-May 1,

**[5]**“Improvement of Citalopram Purity by Adsorption on Zeolite Solid Phase”

Mohammadreza. S. parhizkar, S. vahidshetabBoushehri. Reza Ghafoori,** MaryamAnafcheh**

*I ^{th} International conference of Zeolite*, Amir Kabir University of Technology, Tehran, Iran, April 29-May 1,

**[6]**“Elimination of Mercaptobenzothiazole from Cefixim Waste by Zeolite”

S. VahidShetabBoushehri , **Maryam Anafcheh**, Razie Golestani, Mohammadreza. S. Parhizkar

*I ^{th} International conference of Zeolite*, Amir Kabir University of Technology, Tehran, Iran, April 29-May 1,

**[7]**“A systematic NMR and NQR investigation on the BN-substituted fullerenes-isoelectronic equivalents of C60 based on density functional theory”

**Maryam Anafcheh** and Nasser L. Hadipour

*14 ^{th} Iranian physical chemistry conference*, University of Tehran, Kish, Iran, Febuary 25-28

**[8]**“An investigation of NMR and NQR parameters of nucleobasefunctionalized nanotubes on the basis of Density Functional Theory”

**Maryam Anafcheh***, Reza Ghafouri and Nasser L. Hadipour

*12 ^{th}Nanotechnology Congress*, Tehran University of Medical Sciences, Tehran, Iran, May 23-24

**[9]** “Correlation between the theoretical chemical concept of electrophilicity index for fullerene derivatives as acceptors and open circuit voltage in polymer-fullerene solar cells”

**Maryam Anafcheh***, Reza Ghafouri and Nasser L. Hadipour

*15 ^{th}*

Rank one among graduates of the Department of Chemistry, Tarbiat Modares University, 2008

Rank one in the Entrance PhD Exam of the Department of Physical Chemistry, Tarbiat Modares University, 2009

Rank one among PhD students in the Department of Chemistry, Tarbiat Modares University, 2012

Journal of Physics and Chemistry of Solids 92 · December 2015

**A) Taught Undergraduate Courses:**

**- ThermodynamicsI & II (Azad University)**

**B) Taught Graduate Courses (Master in Physical Chemistry):**

**- Quantum Chemistry I, II (TarbiatModares, TA)**

**- Physical Chemistry(TarbiatModares, TA)**

*Ab initio calculations, Molecular properties

* Computational and Theoretical Chemistry

*Study of electronic and magnetic properties of nanocompounds, such as fullerenes and nanotubes

Co-researcher in the **national project no****.****88002044**, *the committee of researchers and technologists fund*, titled “** Fukui conjecture and its application in carbon nanotubes**”

Supervisor: Dr MassoudAmini, Department of Mathematics, TarbiatModares University, P.O.Box 14115-134, Tehran, Iran, -E-mail: mamini@modares.ac.ir,Phone: (98)(21)8288-3416