Afshan Mohajeri

Books

• Afshan Mohajeri , Book Chapter From Subnanometric Clusters toward Single-Atom Catalysts in Advanced Heterogeneous Catalysts Volume 2 Applications at the Single-Atom Scale ,0 ,9780841298781 ,

Articles

• Afshan Mohajeri،Mojtaba Alipour ,Conceptual density functional theory study on dichloropyridines as ambiphilic molecules ,Struct. Chem. ,vol. 0 ,2010 ,pp. 727-733 ,
• Afshan Mohajeri،mozhgan shahamirian ,- The role of substituent on the aromaticity variation of mono and di-substituted aza analogues of indole ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2010 ,pp. 72-76 ,
• mojtaba alipour،Afshan Mohajeri ,Molecular electrostatic potential as a tool for evaluating the etherification rate constant ,J. Phys. Chem. A ,vol. 0 ,2010 ,pp. 7417-7422 ,
• Afshan Mohajeri،Nazanin Davari ,Electron delocalization and aromaticity variations in the stacked ,Structural Chememistry ,vol. 0 ,2010 ,pp. 1069-1078 ,
• Afshan Mohajeri،mozhgan shahamirian ,Theoretical Study of Diels-Alder Reaction Role of Substituent in Regioselectivity and ,Journal of Iranian Chemical Society ,vol. 0 ,2010 ,pp. 554-563 ,
• Bahram Hemmateenejad،Afshan Mohajeri ,Application of Quantum topological molecular similarity descriptors in QSPR study of O-methylation of substituted phenols ,Journal of Computational Chemistry ,vol. 0 ,2008 ,pp. 266-274 ,
• Afshan Mohajeri،Fatemeh Fadaee Nobandegani ,Detection and Evaluation of Hydrogen Bond Strength in Nucleic Acid Base Pairs ,Journal of physical chemistry A ,vol. 0 ,2008 ,pp. 281-295 ,
• Afshan Mohajeri،Mohamad Hasan Dinpajooh ,Structure-toxicity relationship for aliphatic compounds using quantum topological descriptors ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2008 ,pp. 1-5 ,
• Afshan Mohajeri،mohamad jafar jenabi ,Singlet and triplet potential energy surfaces of C3H2 ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2007 ,pp. 65-73 ,
• Bahram Hemmateenejad،Afshan Mohajeri ,Multi-way Analysis of Quantum Topological Molecular Similarity Descriptors for Modeling Acidity Constant of Some Phenolic Compounds ,Chemical Biology and Drug Design ,vol. 0 ,2007 ,pp. 413-423 ,
• Afshan Mohajeri،Bahram Hemmateenejad ,Modeling calcium channel antagonistic activity of dihydropyridine derivatives using QTMS indices analyzed by GA-PLS and PC-GA-PLS ,Journal of Molecular Graphics and Modelling ,vol. 0 ,2008 ,pp. 1057-1065 ,
• Ali H Pakiari،Afshan Mohajeri ,A study of the orbital description of pi-bonds in molecules by the FSGO method ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2002 ,pp. 31-43 ,
• Afshan Mohajeri،Abolfazl Ashrafi ,Aromaticity in terms of ring critical point ,Chemical Physics Letter ,vol. 0 ,2008 ,pp. 378-383 ,
• Ali H Pakiari،Afshan Mohajeri،samira siahrostami ,Application of Density Functional Theory for evaluation of standard two-electron ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2008 ,pp. 10-14 ,
• Afshan Mohajeri،Ali H Pakiari،Narges Bagheri ,Theoretical studies on the nature of bonding in sigma-hole complexe ,Chemical Physics Letters ,vol. 0 ,2009 ,pp. 393-397 ,
• Afshan Mohajeri،Abdolrasol Zare ,Design of nanoscale molecular wire based on diphenylacetylene Role of linkage ,Computational Material Science ,vol. 0 ,2009 ,pp. 935-940 ,
• Afshan Mohajeri،mojtaba alipour ,Information energy as an electron correlation measure in atomic and molecular systems ,Int. J. Quantum Info. ,vol. 0 ,2009 ,pp. 801-809 ,
• Afshan Mohajeri،Seyedeh somayeh Asemani ,Theoretical investigation on antioxidant activity of vitamins and phenolic acids for designing a novel antioxidantT ,Journal of Molecular Structure ,vol. 0 ,2009 ,pp. 15-20 ,
• Afshan Mohajeri،mojtaba alipour ,Shannon information entropy of fractional occupation probability as an electron correlation measure in atoms and molecules ,Chem. Phys. ,vol. 0 ,2009 ,pp. 132-136 ,
• Afshan Mohajeri،mojtaba alipour ,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) ,vol. 0 ,2009 ,pp. 115-118 ,
• Afshan Mohajeri،mozhgan shahamirian ,Substituent effect on local aromaticity in mono and di-substituted heterocyclic analogs of naphthalene ,Journal of Physical Organic Chemistry ,vol. 0 ,2010 ,pp. 440-450 ,
• Afshan Mohajeri،Mojtaba Alipour ,On the optical electronic and structural properties of zinc sulfide nanoclusters ,Int. J. Quantum Chem. ,vol. 0 ,2011 ,pp. 3841-3850 ,
• Afshan Mohajeri،Mojtaba Alipour ,Zinc selenide nanoclusters Static dipole polarizability and electronic properties ,Int. J. Quantum Chem. ,vol. 0 ,2011 ,pp. 3888-3896 ,
• Mojtaba Alipour،Afshan Mohajeri ,Computational insight into the static and dynamic polarizabilities of aluminum nanoclusters ,J. Phys. Chem. A ,vol. 0 ,2010 ,pp. 12709-12715 ,
• Afshan Mohajeri،Mojtaba Alipour،Mohammadbagher Ahmadi ,A graph theory study on (ZnS)n (n = 3–10) nanoclusters ,Chem. Phys. Lett. ,vol. 0 ,2011 ,pp. 162-166 ,
• Mojtaba Alipour،Afshan Mohajeri ,On the performance of density functional schemes for computing the static dipole polarizability of 4d transition-metal monohalides ,Mol. Phys. ,vol. 0 ,2011 ,pp. 1439-1452 ,
• Afshan Mohajeri،Mojtaba Alipour،Mahboubeh Mousaee ,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 ,vol. 0 ,2011 ,pp. 4457-4466 ,
• Afshan Mohajeri،Abolfazl Ashrafi ,Structure and Electronic Properties of Amino Acid Ionic Liquids ,Journal of Physical Chemistry A ,vol. 0 ,2011 ,pp. 6589-6593 ,
• Mojtaba Alipour،Afshan Mohajeri ,Kinetic component of the correlation energy density functional A quantitative description from information theory ,Mol. Phys. ,vol. 0 ,2011 ,pp. 1967-1973 ,
• Mojtaba Alipour،Afshan Mohajeri ,Linear optical properties and their bond length dependence of yttrium bromide from ab initio and density functional theory calculations ,Chem. Phys. ,vol. 0 ,2011 ,pp. 5-10 ,
• Afshan Mohajeri،mozhgan shahamirian ,Pi-electron delocalization in aza derivatives of naphthalene and indole ,Computational and Theoretical Chemistry ,vol. 0 ,2011 ,pp. 19-29 ,
• Afshan Mohajeri،Mojtaba Alipour , 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. ,vol. 0 ,2011 ,pp. 301-311 ,
• Mojtaba Alipour،Afshan Mohajeri ,From density functional steric analysis and molecular electrostatic potential to the estimation of etherification rate constant ,J. Phys. Org. Chem. ,vol. 0 ,2012 ,pp. 797-802 ,
• Afshan Mohajeri،Mojtaba Alipour ,Time-dependent density functional theory benchmarking for the calculations of atomic spectra Efficiency of exc-ETDZ basis set ,Theor. Chem. Acc. ,vol. 0 ,2012 ,pp. 1148-1157 ,
• Mojtaba Alipour،Afshan Mohajeri ,Onicescu information energy in terms of Shannon entropy and Fisher information densities ,Mol. Phys. ,vol. 0 ,2011 ,pp. 403-405 ,
• Mojtaba Alipour،Afshan Mohajeri ,On the relationship between one electron potential and densities of Shannon entropy and Fisher information in position and momentum spaces ,Chem. Phys. ,vol. 0 ,2012 ,pp. 105-106 ,
• Afshan Mohajeri،Mojtaba Alipour ,B2-PPW91 A promising double-hybrid density functional for the electric response properties ,J. Chem. Phys. ,vol. 0 ,2012 ,pp. 124111-124114 ,
• Afshan Mohajeri،mahsa ebady ,Nano Structures of Group13-15 Mixed Heptamer Clusters A Computational Study ,Journal of Physical Chemistry A ,vol. 0 ,2012 ,pp. 4678-4686 ,
• Afshan Mohajeri،Mojtaba Alipour ,Product of position and momentum Fisher information measures under homogeneous potentials ,Chem. Phys. ,vol. 0 ,2012 ,pp. 186-188 ,
• Mojtaba Alipour،Afshan Mohajeri ,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. ,vol. 0 ,2012 ,pp. 57-63 ,
• Mojtaba Alipour،Afshan Mohajeri ,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. ,vol. 0 ,2013 ,pp. 1803-1811 ,
• Afshan Mohajeri،mehdi mahmoodi ,Structure and energetics of Li/Na Li/K and K/Na bimetallic hexamers ,Journal of Iranian Chemical Society ,vol. 0 ,2013 ,pp. 13738-13747 ,
• Afshan Mohajeri،imaneh baresh،Mojtaba Alipour ,Prediction and characterization of halogen–hydride interaction in CunHn...ClC2Z and CunH...ClC2Z complexes (n =2–5; Z = H F CH3) ,Struct. Chem. ,vol. 0 ,2013 ,pp. 339-348 ,
• Mojtaba Alipour،Afshan Mohajeri ,On the utility of momentum space in the density functional theory description of the steric effects ,Mol. Phys. ,vol. 0 ,2012 ,pp. 2895-2899 ,
• Afshan Mohajeri،Akbar Omidvar , Dernsity functional theory study on the static dipole polarizability of boron nitride nanotubes single wall and coaxial systems ,Journal of Physical Chemistry C ,vol. 0 ,2014 ,pp. 1739-1745 ,
• Afshan Mohajeri،Azadeh Khademi ,Probing the sensing property of ice nanotubes toward atmospheric gas ,Computational and Theoretical Chemistry ,vol. 0 ,2014 ,pp. 49-53 ,
• Akbar Omidvar،Afshan Mohajeri ,Edge-functionalized graphene nanoflakes as selective gas sensors ,Sensors & Actuator B- Chemical ,vol. 0 ,2014 ,pp. 622-630 ,
• Ali H Pakiari،Afshan Mohajeri ,Moller–Plesset perturbational self-consistent field theory ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2004 ,pp. 15-20 ,
• Ali H Pakiari،Afshan Mohajeri ,Ab initio study of three- and five-electron bond molecules and introducing a new chemical representation ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2002 ,pp. 155-163 ,
• Ali H Pakiari،Afshan Mohajeri ,Density functional theory on floating spherical Gaussian orbital method ,Internation Journal of Modern Physics C ,vol. 0 ,2003 ,pp. 1095-1103 ,
• Ali H Pakiari،Afshan Mohajeri ,Ab initio study of multi hydrogen bonds ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2003 ,pp. 31-36 ,
• Afshan Mohajeri ,Theoretical evidences for resonance-assisted hydrogen bonding ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2004 ,pp. 201-205 ,
• Afshan Mohajeri،Nader Shakerin ,The gas-phase acidity and intramolecular hydrogen bonding in oxalic acid ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2004 ,pp. 167-172 ,
• Afshan Mohajeri ,The gas-phase proton affinity Basis set and correlation effects ,Lecture Series on Computer and Computational Sciences ,vol. 0 ,2005 ,pp. 410-413 ,
• Afshan Mohajeri،Maryam Abbasi ,Metal ion-Ligand Interaction HSAB Principle versus NBO and AIM view points ,Journal of Theoretical and Computational Chemistry ,vol. 0 ,2006 ,pp. 1-12 ,
• Afshan Mohajeri،Elham Karimi ,AIM and NBO analyses of cation–pi interaction ,Journal of Molecular Structure THEOCHEM ,vol. 0 ,2006 ,pp. 71-76 ,
• Afshan Mohajeri،Pouria Dasmeh ,Evaluating the nature of chemical bonds based on probabilistic models ,International Journal of Moderc Physcis C ,vol. 0 ,2007 ,pp. 1795-1809 ,
• Afshan Mohajeri،tahere bozorgizade ,Ammonia nanotubes and their interactions with coinage metals ,Chemical Physics ,vol. 0 ,2014 ,pp. 159-165 ,
• Afshan Mohajeri،Raheleh Fallahzadeh ,Tuning the halogen-hydride interaction the role of halogen and metal environments ,Molecular Physics ,vol. 0 ,2015 ,pp. 463-472 ,
• Afshan Mohajeri،Nafiseh Bitaab ,Investigating the nature of intermolecular and intramolecular bonds in noble gas containing molecules ,International Journal of Quantum Chemistry ,vol. 0 ,2015 ,pp. 165-171 ,
• Afshan Mohajeri،Akbar Omidvar ,Size evolution study of the electronic and magnetic properties of MgO nanoclusters ,Physical Chemistry Research ,vol. 0 ,2015 ,pp. 89-98 ,
• zeinab mandegani،Mozaffar Asadi،Zahra Asadi،Afshan Mohajeri،nasser iranpoor،Akbar Omidvar ,A nano tetraimine Pd(0) complex synthesis characterization computational studies and catalytic applications in the Heck–Mizoroki reaction in water ,Green Chemistry ,vol. 0 ,2015 ,pp. 3326-3337 ,
• Akbar Omidvar،Afshan Mohajeri ,Promotional effect of the electron donating functional groups on the gas sensing properties ofgraphene nanofakes ,RSC Advances ,vol. 0 ,2015 ,pp. 54535-54543 ,
• Afshan Mohajeri،Akbar Omidvar , Fullerene-based materials for solar cell applications design of novel acceptors for efficient polymer solar cells – a DFT study ,Physical Chemistry Chemical Physics ,vol. 0 ,2015 ,pp. 22367-22376 ,
• Akbar Omidvar،Afshan Mohajeri ,Decorated graphyne and its boron nitride analog as versatile nanomaterials for CO detectio ,Molecular Physics ,vol. 0 ,2015 ,pp. 3900-3908 ,
• Bahram Hemmateenejad،Zahra Shojaeifard، ،Klaus Neymeyr،Mathias Sawall،Afshan Mohajeri ,Solute-induced perturbation of methanol–water association ,RSC Advances ,vol. 0 ,2015 ,pp. 71102-71108 ,
• Afshan Mohajeri،Akbar Omidvar ,Reply to the Comment on Fullerene-based materials for solar cell applications design of novel acceptors for efficient polymer solar cells -a DFT study ,Physical Chemistry Chemical Physics ,vol. 0 ,2016 ,pp. 4219-4220 ,
• Afshan Mohajeri،Azin Shahsavar ,Li-decoration on the edge oxidized graphyne and graphdiyne A first principles study ,Computational Materials Science ,vol. 0 ,2016 ,pp. 51-59 ,
• zahra mohammadpoor،Afsaneh Safavi،Akbar Omidvar،Afshan Mohajeri،Nabiollah Mobaraki،Mojtaba Shamsipour ,Carbon nanodots as fluorescent platforms for recognition of fluoride ion via the inner filter effect of simple arylboronic acids. Experimental and theoretical investigations ,Journal of Fluorine Chemistry ,vol. 0 ,2016 ,pp. 12-22 ,
• Afshan Mohajeri،fatemeh haghshenas ,Global reactivity and site selectivity of (TiO2)n nanoclusters (n = 5–10) toward hydrogen peroxide ,MATERIALS CHEMISTRY AND PHYSICS ,vol. 0 ,2016 ,pp. 326-333 ,
• Afshan Mohajeri،Pouya Manshour،mahboubeh mousaei ,A novel topological descriptor based on the expanded wiener index Applications to QSPR/QSAR studies ,Iranian Journal of Mathematical Chemistry ,vol. 0 ,2017 ,pp. 107-135 ,
• Afshan Mohajeri،Azin Shahsavar ,Tailoring the optoelectronic properties of graphyne and graphdiyne nitrogen/sulfur dual doping versus oxygen containing functional groups ,Journal of Materials Science ,vol. 0 ,2017 ,pp. 5366-5379 ,
• Akbar Omidvar،Afshan Mohajeri ,Decoration of doped C 60 fullerene with alkali metals Prototype nanomaterial with enhanced binding energy toward hydrogen ,International Journal of Hydrogen Energy ,vol. 0 ,2017 ,pp. 12327-12338 ,
• Afshan Mohajeri،Nasimeh Laridashti ,Molecular adsorption of hydrogen peroxide on N- and Fe-doped titania nanoclusters ,Applied Surface Science ,vol. 0 ,2017 ,pp. 121-129 ,
• Afshan Mohajeri،Kiamars Eskandari،Saeedeh Aminsafaee ,Endohedral pnicogen and triel bonds in doped C60 fullerenes ,New Journal of Chemistry ,vol. 0 ,2017 ,pp. 10619-10626 ,
• Afshan Mohajeri،Nasim Hasani،Seyed Hosein Mousavipour ,NO oxidation catalyzed by Ir4-based nanoclusters the role of alloying on the catalytic activity ,Theoretical Chemistry Accounts ,vol. 0 ,2017 ,pp. 0-0 ,
• mona hosseini-sarvari،Mehdi Koohgard،Somayeh Firoozi،Afshan Mohajeri،حسین توکلیان ,Alizarin red S–TiO2-catalyzed cascade C(sp3)–H to C(sp2)–H bond formation/cyclization reactions toward tetrahydroquinoline derivatives under visible light irradiation ,New Journal of Chemistry ,vol. 0 ,2018 ,pp. 6880-6888 ,
• mona hosseini-sarvari،Fattaneh Jafari،Afshan Mohajeri،Nasim Hassani ,Cu2O/TiO2 nanoparticles as visible light photocatalyst concerning C(sp2)-P bond formation ,Catalysis Science & Technology ,vol. 0 ,2018 ,pp. 4044-4051 ,
• Afshan Mohajeri،Akbar Omidvar ,Fe/N x clusters embedded in graphene with tunable properties for gas separation ,Synthetic Metals ,vol. 0 ,2018 ,pp. 39-46 ,
• Afshan Mohajeri ,Mg/Cu bimetallic nanoalloys Morphologies electronic structures and catalysis of O 2 dissociation ,Journal of Alloys and Compounds ,vol. 0 ,2018 ,pp. 1962-1970 ,
• Azin Shahsavar،Afshan Mohajeri ,Impact of position and number of nitrogen atom substitution on the curvature and hydrogen adsorption properties of metallized borophene ,Journal of Materials Science ,vol. 0 ,2018 ,pp. 4540-4553 ,
• Afshan Mohajeri،azadeh yeganeh jabri ,The Evolution of Electronic and Magnetic Properties of the Chain and Sheet Assemblies Based on Planar Tetracoordinate Carbon C2Al4(CH3)8 ,The Journal of Physical Chemistry A ,vol. 0 ,2018 ,pp. 4181-4188 ,
• Afshan Mohajeri،Azin Shahsavar ,Light metal decoration on nitrogen/sulfur codoped graphyne An efficient strategy for designing hydrogen storage media ,Physica E Low-dimensional Systems and Nanostructures ,vol. 0 ,2018 ,pp. 167-173 ,
• Afshan Mohajeri،Nasim Hassani ,Catalytic activity of corrole complexes with post-transition elements for the oxidation of carbon monoxide a first-principles study ,New Journal of Chemistry ,vol. 0 ,2018 ,pp. 12632-12643 ,
• Raheleh Ahmadi،Bahram Hemmateenejad،Afsaneh Safavi،Zahra Shojaeifard،Azin Shahsavar،Afshan Mohajeri،Maryam Heydari dokoohaki،Amin Reza Zolghadr ,Deep eutectic–water binary solvent associations investigated by vibrational spectroscopy and chemometrics ,Physical Chemistry Chemical Physics ,vol. 0 ,2018 ,pp. 18463-18473 ,
• Amir M. Ramezani،Saeed Yousefinejad،Azin Shahsavar،Afshan Mohajeri،Ghodratollah Absalan ,Quantitative structure-retention relationship for chromatographic behaviour of anthraquinone derivatives through considering organic modifier features in micellar liquid chromatography ,Journal of Chromatography A ,vol. 0 ,2019 ,pp. 46-54 ,
• Afshan Mohajeri،Maryam Sotudeh ,Adsorption of sulfur containing molecules on monoatomic Au Ag and binary Au-Ag nanowires Size and composition dependence ,Journal of Alloys and Compounds ,vol. 0 ,2019 ,pp. 888-896 ,
• Afshan Mohajeri،Akbar Omidvar،Hengameh Setoodeh ,Fine Structural Tuning of Thieno32-b Pyrrole Donor for Designing Banana-Shaped Semiconductors Relevant to Organic Field Effect Transistors ,Journal of Chemical Information and Modeling ,vol. 0 ,2019 ,pp. 1930-1945 ,
• Afshan Mohajeri،Nasim Hassani ,The interplay between structural perfectness and CO oxidation catalysis on aluminum phosphorous and silicon complexes of corroles ,Physical Chemistry Chemical Physics ,vol. 0 ,2019 ,pp. 7661-7674 ,
• Afshan Mohajeri،Nasimeh Laridashti ,Cooperativity in Bimetallic SACs An Efficient Strategy for Designing Bifunctional Catalysts for Overall Water Splitting ,The Journal of Physical Chemistry C ,vol. 0 ,2019 ,pp. 30972-30980 ,
• Nasim Hassani،Seyed Hosein Mousavipour،Afshan Mohajeri ,Kinetics and Mechanism of the NH (X3?–) + SO (X3?–) Reaction A Theoretical Approach ,The Journal of Physical Chemistry A ,vol. 0 ,2020 ,pp. 6585-6600 ,
• Akbar Omidvar،Afshan Mohajeri ,Fine-tuning of charge transport properties of porphyrin donors for organic solar cell ,Journal of Molecular Liquids ,vol. 0 ,2020 ,pp. 113403-0 ,
• Afshan Mohajeri،Soode Amigh ,In the search of active nanocarriers for delivery of mitomycin C drug ,Materials Advances ,vol. 0 ,2020 ,pp. 1909-1919 ,
• zahra mohammadpoor،Seyyed hosein Abdollahi،Akbar Omidvar،Afshan Mohajeri،Afsaneh Safavi ,Aqueous solutions of carbohydrates are new choices of green solvents for highly efficient exfoliation of two-dimensional nanomaterials ,Journal of Molecular Liquids ,vol. 0 ,2020 ,pp. 113087-0 ,
• Afshan Mohajeri،azadeh yeganeh jabri ,Spin Crossover as an Efficient Strategy for Controllable Gas Molecule Capturing on Open Metal Sites in Ni-BTC and Cu-BTC ,The Journal of Physical Chemistry C ,vol. 0 ,2020 ,pp. 15902-15912 ,
• Nasimeh Laridashti،Afshan Mohajeri ,Morphological engineering of carbon-based materials in the quest of efficient catalysts for overall water splitting ,International Journal of Hydrogen Energy ,vol. 0 ,2021 ,pp. 7284-7296 ,
• Ali Karimianfard،Mohsen Oftadeh،Afshan Mohajeri ,Various Electrode Configurations Effect on the Electronic Transport of CNT/Benzene/CNT System by DFT-NEGF Method ,Iranian Journal of Science and Technology Transactions A Science ,vol. 0 ,2021 ,pp. 1657-1663 ,
• Marzieh Jamali،Alireza Sardarian،Farideh Rezaei،Mohammad Mehdi Ghanbari،Afshan Mohajeri ,Highly Efficient Microwave?assisted Solvent Free Sequantial One?pot Multicomponent Synthesis of Novel 2?Hydroxy Indenopyridin?5?ones and Mechanismic Computational Study ,Journal of Heterocyclic Chemistry ,vol. 0 ,2022 ,pp. 161-171 ,
• Farideh Rezaei،Afshan Mohajeri ,Molecular designing of triphenylamine-based hole-transporting materials for perovskite solar cells ,Solar Energy ,vol. 0 ,2021 ,pp. 536-544 ,
• Afshan Mohajeri،Maryam Farmani ,Toward More Efficient Organic Semiconductors The Relationship between Morphology Charge Transport and Photophysical Properties ,ACS Applied Electronic Materials ,vol. 0 ,2022 ,pp. 246-258 ,
• Afshan Mohajeri،Sholeh Mahmoudi deh kohneh ,Application of chromium-silicon cluster for selective removal of arsenic and sulfide from wastewater ,Molecular Physics ,vol. 0 ,2022 ,pp. 0-0 ,
• Sepehr Nafissi،Nasim Hassani،Afshan Mohajeri ,Hydrogen Adsorption on Ti–V Binary and Ti–V–Al Ternary Alloys of Ti11 Cluster ,Journal of Cluster Science ,vol. 0 ,2023 ,pp. 1337-1346 ,
• Soode Amigh،Afshan Mohajeri ,Coronene-based quantum dots for the delivery of the doxorubicin anticancer drug a computational study ,New Journal of Chemistry ,vol. 0 ,2022 ,pp. 18518-18534 ,
• azadeh yeganeh jabri،Afshan Mohajeri ,Photo-induced reversible nitric oxide capture by Fe–M(CO2H)4 (M = Co Ni Cu) as a building block of mixed-metal BTC-based MOFs ,Physical Chemistry Chemical Physics ,vol. 0 ,2022 ,pp. 22859-22870 ,
• Nasimeh Laridashti،Afshan Mohajeri ,Progress of oxygen and hydrogen evolution reactions in parallel with chlorine evolution on manganese single-atom catalysts based on perfect and defective porphyrin corrole and phthalocyanine ,International Journal of Hydrogen Energy ,vol. 0 ,2023 ,pp. 2973-2989 ,
• Hamideh HosseinjaniPirdeh،Soode Amigh،Afshan Mohajeri،Elaheh Nazari،Amir Taheri،Keivan Majidzadeh،Zahra Mohammadpour،Rezvan Esmaeili ,A coumarin-based fluorescent chemosensor as a Sn indicator and a fluorescent cellular imaging agent ,RSC Advances ,vol. 0 ,2023 ,pp. 9811-9823 ,
• Afshan Mohajeri،Maryam Soltani ,Nonlinear optical properties of superalkali@teetotum boron clusters with potential applications on the electro-optic modulator ,Computational and Theoretical Chemistry ,vol. 0 ,2023 ,pp. 114078-0 ,
• Gary Tom،Riley J. Hickman،Aniket Zinzuwadia،Afshan Mohajeri،Benjamin Sanchez-Lengeling Sanchez-Lengeling،Alan Aspuru-Guzik ,Calibration and generalizability of probabilistic models on low-data chemical datasets with DIONYSUS ,Digital Discovery ,vol. 0 ,2023 ,pp. 759-774 ,
• Afshan Mohajeri،Tahere Kheshti ,Improving the efficiency of dye-sensitized solar cells based on BODIPY dye and its analogous The synergistic effect of benzo fusion and phenyl substitution ,Journal of Photochemistry and Photobiology A Chemistry ,vol. 0 ,2023 ,pp. 114781-0 ,
• Tahere Kheshti،Fazel Shojaei،Afshan Mohajeri ,BODIPY-Based Macrostructures A Design Strategy toward Enhancing the Efficiency of Dye-Sensitized Solar Cells ,The Journal of Physical Chemistry A ,vol. 0 ,2024 ,pp. 3751-3763 ,
• Afshan Mohajeri،Maryam Sotudeh ,Nonlinear Optical Responses of Thin Nanowire Assemblies of Drum-Shaped Boron Clusters ,The Journal of Physical Chemistry C ,vol. 0 ,2024 ,pp. 9629-9640 ,
• maryam sotudeh،Afshan Mohajeri،Fazel Shojaei ,Janus SnXY monolayers (X= P As Sb; Y H CH3) A new class of two-dimensional photocatalysts for water splitting ,International Journal of Hydrogen Energy ,vol. 0 ,2024 ,pp. 676-689 ,
• Afshan Mohajeri،Fatemeh Ansari ,Boosting the catalytic performance of carbon nitrides for overall water splitting by tuning the C/N ratio A theoretical investigation ,Chemical Physics Letters ,vol. 0 ,2025 ,pp. 141750-0 ,
• maryam sotudeh،Fazel Shojaei،Afshan Mohajeri،Zahra Rastipour ,Transforming Boron Monoxide Monolayer with Light Metal Atoms Stability and Electronic Properties ,ACS Applied Electronic Materials ,vol. 0 ,2025 ,pp. 0-0 ,

Conferences

• Afshan Mohajeri،Mojtaba Alipour ,Cusp at the nucleus for the Dunning's correlation consistent basis sets ,The 3rd Conference and Workshop on Mathematical Chemistry (TCWMC) ,
• Afshan Mohajeri،Mojtaba Alipour ,From information theories to electron correlation energy ,The 13th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri،mehdi mahmoodi ,Theoretical study of structural properties in alkali metal clusters ,The 13th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri،mozhgan shahamirian ,Substituent effect on local aromaticity in mono and di-substituted aza analogs of Indole ,The 13th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri،Nazanin Davari ,Aromaticity variation in stacked nucleic acid base pairs ,The 13th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri،Abolfazl Ashrafi ,Aromaticity in terms of ring critical point properties ,The 13th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri،mahsa ebady ,Density functional study of group 13-15 nanorods ,The 13th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri،Mohamad Hasan Dinpajooh ,Quantum Topological Molecular Similarity Study of Toxicity ,10th Physical Chemistry Conference ,
• Afshan Mohajeri،Pouria Dasmeh ,Application of Fuzzy theory for the evaluation of bond nature ,11th Iranian Physical Chemistry Conference ,
• Mojtaba Alipour،Afshan Mohajeri ,Conceptual density functional theory description of etherification rate constant ,14th Iranian Physical Chemistry Conference ,
• Mojtaba Alipour،Afshan Mohajeri ,Zinc chalcogenide nanoclusters stability and electronic properties ,International Congress on Nanoscience and Nanotechnology ,
• Afshan Mohajeri،Mojtaba Alipour ,Estimation of atomic and molecular correlation energies from the electron density at the nucleus ,12th Iranian Physical Chemistry Seminar ,
• Afshan Mohajeri ,The gas phase proton affinity basis set and correlation effects ,International conference of computational methods in sciences and engineering ,
• Afshan Mohajeri،Nader Shakerin ,The gas phase acidity and intramolecular hydrogen bonding in oxalic acid ,8th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri ,Bifurcated Hydrogen bonding in nucleic acid base pairs ,9th Iranian Physical Chemistry Conference ,
• Akbar Omidvar،Afshan Mohajeri ,Graphene nanoflake as a potentialel electronic sensor for nitrogen monooxide ,17th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri ,Design of nanoscale molecular wire based on diphenyl acethylene ,12th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri ,Theoretical Evidence For Resonance-Assisted Hydrogen Bonding ,7th Iranian Physical Chemistry Conference ,
• Afshan Mohajeri،azadeh yeganeh jabri ,Electronic Structure of Planar Tetra Coordinate Carbon ,نوزدهمین کنگره شیمی ایران ,
• Afshan Mohajeri،Azin Shahsavar ,Sulfur Doping on the Edge of Graphdiyne Theoretical Prediction ,نوزدهمین کنگره شیمی ایران ,
• Afshan Mohajeri،Nasim Hassani ,Electronic and structure properties of Ir4Cluster ,نوزدهمین کنگره شیمی ایران ,
• Afshan Mohajeri،Nasim Hassani ,NO Oxidation Catalysed by Ir3M (M= Ir Co Cu) Nanoclusters ,بیستمین کنفرانس شیمی فیزیک ایران ,
• zeinab mandegani،Mozaffar Asadi،Zahra Asadi،Afshan Mohajeri،nasser iranpoor، ,Nano tetraimine Pd(0) complex synthesis characterization computational studies and catalytic applications in theHeck-Mizoroki reaction in water ,نوزدهمین کنفرانس شیمی معدنی ایران ,
• Afshan Mohajeri , Design and Characterization of Efficient Semiconductor for Use in Organic Field Effect Transisitor ,بیست و یکمین کنفرانس شیمی فیزیک ایران ,
• Afshan Mohajeri ,Machine learning methods for the accurate description of non-covalent interactions ,هشتمین کنفرانس و کارگاه شیمی نظری و محاسباتی ,
• Afshan Mohajeri،Tahere Kheshti ,The morphological effect in power conversion efficiency of quantum dot solar cells carbon-based materials ,بیست و دومین کنگره بین المللی شیمی انجمن شیمی ایران ,
• Afshan Mohajeri،maryam sotudeh ,Effects of the Nanowire Length and Metal-Doping on Nonlinear Optical Responses of Drum-Shaped Boron Cluster Assemblies ,یست و دومین کنگره بین المللی شیمی ایران ,