Publications by authors named "Afshan Mohajeri"

17Publications

Kinetics and Mechanism of the NH (XΣ) + SO (XΣ) Reaction: A Theoretical Approach.

J Phys Chem A 2020 Aug 11;124(33):6585-6600. Epub 2020 Aug 11.

Department of Chemistry, College of Science, Shiraz University, Shiraz 7194684795, Iran.

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http://dx.doi.org/10.1021/acs.jpca.0c01950DOI Listing
August 2020

Quantitative structure-retention relationship for chromatographic behaviour of anthraquinone derivatives through considering organic modifier features in micellar liquid chromatography.

J Chromatogr A 2019 Aug 30;1599:46-54. Epub 2019 Mar 30.

Professor Massoumi Laboratory, Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454, Iran.

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http://dx.doi.org/10.1016/j.chroma.2019.03.063DOI Listing
August 2019

The interplay between structural perfectness and CO oxidation catalysis on aluminum, phosphorous and silicon complexes of corroles.

Phys Chem Chem Phys 2019 Apr;21(14):7661-7674

Department of Chemistry, College of Sciences, Shiraz University, Shiraz 7194684795, Iran.

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http://dx.doi.org/10.1039/c8cp07372dDOI Listing
April 2019

Fine Structural Tuning of Thieno[3,2- b] Pyrrole Donor for Designing Banana-Shaped Semiconductors Relevant to Organic Field Effect Transistors.

J Chem Inf Model 2019 05 8;59(5):1930-1945. Epub 2019 Jan 8.

Department of Chemistry, College of Sciences , Shiraz University , Shiraz 7194684795 , Iran.

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http://dx.doi.org/10.1021/acs.jcim.8b00738DOI Listing
May 2019

The Evolution of Electronic and Magnetic Properties of the Chain and Sheet Assemblies Based on Planar Tetracoordinate Carbon CAl(CH).

J Phys Chem A 2018 Apr 13;122(16):4181-4188. Epub 2018 Apr 13.

Department of Chemistry, College of Sciences , Shiraz University , Shiraz 7194684795 , Iran.

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http://dx.doi.org/10.1021/acs.jpca.8b01599DOI Listing
April 2018

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

Phys Chem Chem Phys 2015 Sep 6;17(34):22367-76. Epub 2015 Aug 6.

Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran.

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http://dx.doi.org/10.1039/c5cp02453fDOI Listing
September 2015

Nano structures of group 13-15 mixed heptamer clusters: a computational study.

J Phys Chem A 2012 May 27;116(18):4678-86. Epub 2012 Apr 27.

Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454, Iran.

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http://pubs.acs.org/doi/10.1021/jp302323x
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http://dx.doi.org/10.1021/jp302323xDOI Listing
May 2012

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

J Chem Phys 2012 Mar;136(12):124111

Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454, Iran.

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http://dx.doi.org/10.1063/1.3698284DOI Listing
March 2012

Structure and electronic properties of amino acid ionic liquids.

J Phys Chem A 2011 Jun 26;115(24):6589-93. Epub 2011 May 26.

Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454, Iran.

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http://dx.doi.org/10.1021/jp1093965DOI Listing
June 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 2011 May 1;115(17):4457-66. Epub 2011 Apr 1.

Department of Chemistry, College of Sciences, Shiraz University, Shiraz, Iran.

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http://dx.doi.org/10.1021/jp200689bDOI Listing
May 2011

Computational insight into the static and dynamic polarizabilities of aluminum nanoclusters.

J Phys Chem A 2010 Dec 15;114(48):12709-15. Epub 2010 Nov 15.

Department of Chemistry, College of Sciences, Shiraz University, Shiraz, 71454, Iran.

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http://dx.doi.org/10.1021/jp106772nDOI Listing
December 2010

Molecular electrostatic potential as a tool for evaluating the etherification rate constant.

J Phys Chem A 2010 Jul;114(27):7417-22

Department of Chemistry, College of Sciences, Shiraz University, Shiraz, 71454, Iran.

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http://dx.doi.org/10.1021/jp104000cDOI Listing
July 2010

Detection and evaluation of hydrogen bond strength in nucleic acid base pairs.

J Phys Chem A 2008 Jan 18;112(2):281-95. Epub 2007 Dec 18.

Department of Chemistry, College of Sciences, Shiraz University, Shiraz 71454, Iran.

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http://dx.doi.org/10.1021/jp075992aDOI Listing
January 2008

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

J Mol Graph Model 2008 Apr 14;26(7):1057-65. Epub 2007 Sep 14.

Department of Chemistry, Shiraz University, Shiraz, Iran.

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http://dx.doi.org/10.1016/j.jmgm.2007.09.002DOI Listing
April 2008

Multi-way analysis of quantum topological molecular similarity descriptors for modeling acidity constant of some phenolic compounds.

Chem Biol Drug Des 2007 Nov;70(5):413-23

Department of Chemistry, Isfahan University of Technology, Isfahan 84154, Iran.

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http://dx.doi.org/10.1111/j.1747-0285.2007.00585.xDOI Listing
November 2007

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

J Comput Chem 2008 Jan;29(2):266-74

Chemistry Department, Shiraz University, Shiraz, Iran.

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http://dx.doi.org/10.1002/jcc.20787DOI Listing
January 2008