1) A. N. Shamkhali and G. A. Parsafar, Effect of Model Potential on the Thermodynamic Properties of Adsorbed CO Molecule on Ni(111) Surface, Journal of Physical Chemistry B, Vol: 110, 20435-20444, 2006.
2) S. A. Ramazani, S. A. Mousavi, E. Seyedjafari, R. Poursalehi, S. Sareh, A. N. Shamkhali, Polycarbonate Surface Cells Adhesion Examination after Nd-YAG Laser Irradiation, Material Science & Engineering C, Vol: 29, 1491-1497, 2009.
3) A. N. Shamkhali, G. Parfasar, Effect of Side by Side Interactions on the Thermodynamic Properties of Adsorbed CO Molecules on Ni(111) Surface: a Cluster Model Study, Molecular Physics, Vol: 108, 1397-1412, 2010.
4) M. M. Najafpour, M. Holynska, A. N. Shamkhali, M. Amini, S. H. Kazemi, S. Zaynalpoor, R. Mohamadi, M. baghezadeh, New mononuclear manganese (II) complexes with 2,4,6-tris(2-pyridyle)-1,3,5-triazine(tptz) selective catalyst in UHF oxidation of sulfides, Polyhedorn, Vol: 34, 202-209, 2012.
5) M. M. Najafpour, W. Hillier, A. N. Shamkhali, M. Amini, K. Beckmann, Z. Jaglicic, M. Jagodic, P. Strauch, A. Nemati Moghaddam, G. Beretta, M. Bagherzadeh, Synthesis, characterization, DFT studies and catalytic activities of manganese (II) complex with 1,4-bis(2,2: 6,2-terpyridin-4-yl) benzene, Dalton Transactions, Vol: 41, 12282-12288, 2012.
6) M. R. Zamanloo, A. N. Shamkhali, M. Alizadeh, Y. Mansoori, G. Imanzadeh, A novel barbituric acid-based azo dye and its derived polyamides: Synthesis, spectroscopic investigation, and computational calculations, Dyes and Pigments, Vol: 95, 587-599, 2012.
7) D. Seifzadeh, S. Hamzedoust-Hasankiadeh, A. N. Shamkhali, Electrochemical and DFT Studies of 8hydroxyquinoline as Corrosion Inhibitor for AZ61 Magnesium Alloy in Acidic Media, Protection of Metals and Physical Chemistry of Surfaces, Vol: 49, 229-239, 2013.
8) H. Akbarzadeh, H. Yaghoubi, A. N. Shamkhali, F. Taherkhani, Effects of gas adsorption on the graphite-supported Ag nanoclusters: a molecular dyanmics study, Journal of Physical Chemistry C, Vol: 117, 26287-26294, 2013.
9) H. Akbarzadeh, H. Yaghoubi, A. N. Shamkhali, F. Taherkhani, CO adsorption on Ag nanoclusters supported on Carbon nanotube: a molecular dynamics study. Journal of Physical Chemistry C, Vol: 118, 9187-9195, 2014.
10) M. S. Zakerhamidi, Sh. Golghasemi Sorkhabi, A. N. Shamkhali, Polar and Low polar solvents media effect on dipole moments of some diazo Sudane dyes. Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, Vol: 127, 340-348, 2014.
11) A. N. Shamkhali, H. Akbarzadeh, A molecular dynamics investigation of hydrogen adsorption on Ag–Cu bimetallic nanoclusters supported on a bundle of single-walled carbon nanotubes, RSC Advances, Vol: 4, 60866-60872, 2014.
12) M. M. Najafpour, M. Hołyńska, A. N. Shamkhali, S. H. Kazemi, W. Hillier, E. Amini, M. Ghaemmaghami, D. Jafarian Sedigh, A. Nemati Moghaddam, R. Mohamadi, S. Zaynalpoor, K. Beckmann, The role of nano-sized manganese oxides in the oxygen-evolution reactions by manganese complexes: towards a complete picture, Dalton Transactions, Vol: 43, 13122-13135, 2014.
13) H. Akbarzadeh, A. N. Shamkhali, M. Abbaspour, S. Salemi, Molecular dynamics investigation on the deliquescence of NH 4 Cl and NH 4 NO 3 nanoparticles under atmospheric conditions, RSC Advances, Vol: 5, 38345-38353, 2015.
14) H. Akbarzadeh, A. N. Shamkhali, Melting behavior of (Pd x Pt 1− x) n nanoclusters confined in single-walled carbon nanotubes: a molecular dynamics investigation on the effects of chirality and diameter of nanotubes, and size and composition of nanoclusters, RSC Advances, Vol: 5, 23160-23173, 2015.
15) H. Akbarzadeh, A. N. Shamkhali, H2 adsorption on Ag‐nanocluster/single‐walled carbon nanotube composites: A molecular dynamics study on the effects of nanocluster size, diameter, and chirality of nanotube, Journal of Computational Chemistry, Vol: 36, 433-440, 2015.
16) E. F. Khosroshahi, A. Heydari, B. Mirzayi, A. N. Shamkhali, A model to calculate concentration-dependent surface tension of binary systems, Fluid Phase Equilibria, Vol: 423, 34-42, 2016.
17) H. Akbarzadeh, A. N. Shamkhali, M. Abbaspour, S. Salemi, Z. Attaran, A molecular dynamics study of the effect of the substrate on the thermodynamic properties of bound Pt–Cu bimetallic nanoclusters, Physical Chemistry Chemical Physics, Vol: 18, 21730-21736, 2016.
18) T. Alizadeh, A. N. Shamkhali, Y. Hanifehpour, S. W. Joo, A Ca 2+ selective membrane electrode based on calcium-imprinted polymeric nanoparticles, New Journal of Chemistry, Vol: 40, 8479-8487, 2016.
19) T. Alizadeh, A. N. Shamkhali, Chiral resolution of salbutamol in plasma sample by a new chiral ligand-exchange chromatography method after its extraction with nano-sized imprinted polymer, Journal of Chromatography B, Vol: 1010, 96-106, 2016.
20) M. Abedi, K. Kirschbaum, A. N. Shamkhali, C. R. Brue, A. A. Khandar, Synthesis, characterization and crystal structure of dinuclear cobalt (II) macrocyclic complexes, containing thiocyanate and azide groups, Polyhedron, Vol: 109, 176-181, 2016.
21) H. Akbarzadeh, A. N. Shamkhali, F. Taherkhani, Adsorption of He–Ar binary mixture on the silver nanoclusters: A molecular dynamics investigation on the effects mole fraction of mixture, shape and size of the nanocluster, Journal of Molecular Liquids, Vol: 216, 111-116, 2016.
22) T. Alizadeh, A. Bagherzadeh, A. N. Shamkhali, Synthesis of nano-sized stereoselective imprinted polymer by copolymerization of (S)-2-(acrylamido) propanoic acid and ethylene glycol dimethacrylate in the presence of racemic propranolol and copper ion, Materials Science and Engineering: C, Vol: 63, 247-255, 2016.
23) D. Seifzadeh, A. Bezaatpour, A. N. Shamkhali, H. Basharnavaz, Experimental and Theoretical Studies to Examine the Inhibition Effect of a Schiff Base Against Magnesium Corrosion, Transactions of the Indian Institute of Metals, Vol: 69, 1545-1555, 2016.
24) H. Akbarzadeh, M. Abbaspour, S. Salemi, A. Masoumi, A. N. Shamkhali, A modified thermodynamic insight to deliquescence of a void‐containing nanocrystal confirmed by MD simulation, AIChE Journal, Vol: 62, 4066-4077, 2016.
25) M. Abedi, A. N. Shamkhali, R. J. Butcher, A. A. Khandar, P. Garczarek, G. Mahmoudi, S. A. Hosseini-Yazdi, Synthesis, characterization, crystal structure and DFT study of a dinuclear zinc (II) macrocyclic complex, Polyhedron, Vol: 119, 98-105, 2016.
26) H. Akbarzadeh, A. N. Shamkhali, M. Abbaspour, S. Salemi, E. Khomarian, Au n Pd m nanoclusters supported on bundles of nanotubes and graphite surface: A comprehensive molecular dynamics study, Journal of Alloys and Compounds, Vol: 687, 431-441, 2016.
27) H. Akbarzadeh, A. N. Shamkhali, E. Mehrjouei, Ag-Au Bimetallic Nanoclusters Formed from Homogeneous Gas Phase: a New Thermodynamic Expression Confirmed by Molecular Dynamics Simulation, Physical Chemistry Chemical Physics, Vol: 19, 3763-3769, 2017.
28) H. Akbarzadeh, A. N. Shamkhali, M. Abbaspour, S. Salemi, Z. Hajizadeh, Effect of Pt addition to Ag Au bimetallic nanoclusters: A molecular dynamics study of Ag Au Pt ternary system, Journal of Alloys and Compounds, Vol: 692, 647-657, 2017.
29) R. Kian, M. S. Zakerhamidi, A. N. Shamkhali, P. Nesari, The interactional behaviors and photo-physical properties of two triarylmethane drugs in solvent media, Journal of Molecular Liquids, Vol: 225, 653-661, 2017.
30) E. Mehrjouei, H. Akbarzadeh, A. N. Shamkhali, M. Abbaspour, S. Salemi, P. Abdi, Delivery of Cisplatin Anti-Cancer Drug from Carbon, Boron Nitride, and Silicon Carbide Nanotubes Forced by Ag-Nanowire: A Comprehensive Molecular Dynamics Study, Molecular Pharmaceutics 14, 2273–2284, 2017.
31) H. Akbarzadeh, E. Mehrjouei, A. N. Shamkhali, Au@Void@Ag Yolk–Shell Nanoclusters Visited by Molecular Dynamics Simulation: The Effects of Structural Factors on Thermodynamic Stability, Journal of Physical Chemistry Letters 8, 2990–2998, 2017.
32) R. Kian, M. S. Zakerhamidi, A. N. Shamkhali, R. Teimuri-Mofrad, K. Rahimpour, Media and solute–solvent interaction effects on the photo–physical behavior of some drugs of 4H–Pyran derivatives, Journal of Molecular Liquids 238, 508-517, 2017.
33) H. Akbarzadeh, A. N. Shamkhali, M. Abbaspour, S. Salemi, Z. Attaran, A comprehensive molecular dynamics investigation on confinement of PtnCum nanocluster inside carbon nanotubes, Colloids and Surfaces A: Physicochemical and Engineering Aspects 522, 433-444, 2017.
34) M. Khadem Sadigh, M. S. Zakerhamidi, A. N. Shamkhali, E. Babaei, Photo-physical behaviors of various active forms of curcumin in polar and low polar environments, Journal of Photochemistry and Photobiology A: Chemistry 348, 188-198, 2017.
35) H. Akbarzadeh, E. Mehrjouei, M. Sherafati, A. N. Shamkhali, Dumbbell-like, core–shell and Janus-like configurations in Pd@ Au@ Pd three-shell nanoalloys: a molecular dynamics study, Inorganic Chemistry Frontiers 4, 1551-1561, 2017.
36) H. Akbarzadeh, E. Mehrjouei, A. N. Shamkhali, M. Abbaspour, S. Salemi, S. Ramezanzadeh, Au@void@AgAu Yolk–Shell Nanoparticles with Dominant Strain Effects: A Molecular Dynamics Simulation, The Journal of Physical Chemistry Letters 8, 5064-5068, 2017.
37) H. Akbarzadeh, E. Mehrjouei, A. N. Shamkhali, M. Abbaspour, S. Salemi, S. Ramezanzadeh, New molecular insights into the stability of Ni–Pd hollow nanoparticles, Inorganic Chemistry Frontiers 4, 1679-1690, 2017.
38) H. Akbarzadeh, E. Mehrjouei, A. Moradi, A. N. Shamkhali, Rattle, Porous, and Dense Cores and Discontinuous Porous, Continuous Porous, and Dense Shells in Pt@Au Core–Shell Nanoparticles, Industrial & Engineering Chemistry Research 57, 4923-4934, 2018.
39) T. Hosseyni Largani, G. Imanzadeh, N. Noroozi Pesyan, E Şahin, A. N. Shamkhali, B. Notash, A facile and regioselective one-pot synthesis of novel pyrazolo[1′,5′:1,2]pyrrolo[3,4-b]quinoline-2,3-dicarboxylate hybrids via intramolecular Wittig reaction, Molecular Diversity 22, 37-46, 2018.
40) H. Akbarzadeh, E. Mehrjouei, A. N. Shamkhali, M. Abbaspour, S. Salemi, M. Kamrani, Au–Fe nanoparticles visited by MD simulation: structural and thermodynamic properties affected by chemical composition, New Journal of Chemistry, 42, 9666-9675, 2018.
41) F. Safdari, A. N. Shamkhali, M. Tafazzoli, G. Parsafar, Adsorption of pollutant cations from their aqueous solutions on graphitic carbon nitride explored by density functional theory, Journal of Molecular Liquids 260, 423-435, 2018.
42) H. Akbarzadeh, E. Mehrjouei, A. N. Shamkhali, M. Abbaspour, S. Salemi, S. Ramezanzadeh, Unexpected trend for thermodynamic stability of Au@void@AgAu yolk-shell nanoparticles: A molecular dynamics study, Applied Surface Science 447, 648-655, 2018.
43) S. Baghi Sefidan, H. Eskandari, A. N. Shamkhali, Rapid colorimetric flow injection sensing of hypochlorite by functionalized graphene quantum dots, Sensors and Actuators B: Chemical 275, 339-349, 2018.
44) A. Mehranfar, M. Izadyar, A. N. Shamkhali, A joint MD/QM study on the possibility of alkaloids detection by cucurbiturils and graphene oxide-cucurbituril composites, Journal of Molecular Liquids 272, 963-972, 2018.
45) T. Abdinejad, M. R. Zamanloo, N. O. Mahmoodi, T. Alizadeh, A. N. Shamkhli, Colorimetric Sensing of Cyanide ion by Pyromellitic Diimides Synthesized in One Step from Commercially Available Reactants, Journal of Photochemistry and Photobiology A: Chemistry 371, 17-24, 2019.
46) R. Kian, M. S. Zakerhamidi, A. N. Shamkhali, A. Kashani, Study of the variation of intra/intermolecular interactions and configuration of a group of Enone anticancer drugs as a result of solvation, Journal of Molecular Liquids 274, 1-14, 2019.
47) M. Khadem Sadigh, M. S. Zakerhamidi, A. N. Shamkhali, B. Shaabani, N. Rad-Yousefnia, Investigation on environmental sensitivity characteristics of pyridine compounds with different position of N-atoms and various active functional groups, Journal of Molecular Liquids 275, 926-940, 2019.
48) A. Mehranfar, M. Izadyar, A. N. Shamkhali, Theoretical study on alkaloid encapsulating via monohydroxy-cucurbit [n] uril (n= 8, 10)/graphene oxide composite, Journal of Molecular Liquids, 288, 111085, 2019.
49) R. Kian, M. S. Zakerhamidi, A. N. Shamkhali, E. Kashani, N. Noroozi Pesyan, Investigation of interactional behavior and relative photo-physical properties in a group of bioactive compounds, Journal of Photochemistry and Photobiology A: Chemistry, 381, 111873, 2019.
50) R. Kian, M. S. Zakerhamidi, A. Ranjkesh, A. N. Shamkhali, B. Taheri, S. K. Varshney, T. –H. Yoon, Investigation of the spectroscopic features along with the media polarity effect in some symmetrical disc-shaped liquid crystals, Journal of Molecular Liquids, 309,113226, 2020.
51) B. Rostampour, D. Seifzadeh, M. Abedi, A. N. Shamkhali, Synthesis and Characterization of a New N 4 S 2 Schiff base and Investigation of its Adsorption and Corrosion Inhibition Effect by Experimental and Theoretical Methods, Protection of Metals and Physical Chemistry of Surfaces, 56, 233-244, 2020.
52) B. Seyednoruziyan, M. R. Zamanloo, A. N. Shamkhali, T. Alizadeh, S. Noruzi, S. Aslani, Improving the optoelectronic efficiency of novel meta-azo dye-sensitized TiO2 semiconductor for DSSCs, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 247, 119143, 2021.
53) F. Rostami, M. Abedi, A. N. Shamkhali, M. Akkurt, Ö. Çelik, G. Mahmoudi, A. Masoudiasl, P. Abedi, Spectral, structural, and theoretical investigation of a cationic Nickel (II) complex with N4S2-donor Schiff-base ligand and perchlorate counterions, Journal of Molecular Structure, 1224, 129281, 2021.
54) H. Akbarzadeh, E. Mehrjouei, A. N. Shamkhali, S. Ramezanzadeh, M. Abbaspour, S. Salemi, Stability of Pd@ void@ M (M= Ni, Ag, and Pt) yolk shell nanoparticles controlled by structural factors: A molecular dynamics perspective, Colloids and Surfaces A: Physicochemical and Engineering Aspects, 610, 125920, 2021.
55) Ç. Kaderoğlu, A. N. Shamkhali, F. Safdari, M. Abedi, Ş. Ellialtıoğlu, Mechanism of transition metal interaction with graphene sheet reflected in its plasmonic excitations: Effect of gas adsorption phenomena studied by a combination of solid state and molecular orbital approaches, Applied Surface Science, 554, 149585, 2021.
56) L. Sabahi-Agabager, H. Eskandari, F. Nasiri, A. N. Shamkhali, S. Baghi Sefidan, Properties of a furan ring-opening reaction in aqueous micellar solutions for selective sensing of mesalazine, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 258, 119846, 2021.
57) M. Abedi, R. J. Butcher, A. N. Shamkhali, V. Spasojevic, K. Al-Ameed, P. Abedi, Synthesis, structure, magnetic properties and DFT study of a dinuclear copper (II) macrocyclic complex containing acetate groups, Inorganica Chimica Acta, 520, 120310, 2021.
58) H. Akbarzadeh, E. Mehrjouei, M. Abbaspour, A. N. Shamkhali, Melting Behavior of Bimetallic and Trimetallic Nanoparticles: A Review of MD Simulation Studies, Topics in Current Chemistry, 379, 1-40, 2021.
59) M. Khadem Sadigh, M. S. Zakerhamidi, A. N. Shamkhali, Contribution of environment polarity effects on the nonlinear hyperpolarizability and linear optical characteristics of some phenothiazines, Journal of Molecular Liquids, 336, 116328, 2021.
60) B. Seyednoruziyan, M. R. Zamanloo, M. D. Esrafili, A. N. Shamkhali, T. Alizadeh, S. Noruzi, Y-shape structured azo dyes with self-transforming feature to zwitterionic form as sensitizer for DSSC and DFT investigation of their photophysical and charge transfer properties, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy, 261, 120062, 2021.
61) N. Safari, G. Imanzadeh, R. Asgharzadeh, S. T. Hosseyni, A. N. Shamkhali, Z. Soltanzadeh, Highly functionalized pyrazolines from symmetric and asymmetric 1, 2-disulfonylhydrazines: a combination of experimental and DFT perspectives, Chemistry of Heterocyclic Compounds, 1-6, 2021.
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