| ۱ | CTF-FUM nanostructure as a potential chemical sensor and delivery vehicle for plant-derived SMCSO: A computational study | Soltanabadi A., Kamalinahad S., Abbasi S. | Results in Chemistry | 2026 |
| ۲ | Alkali metal-induced modifications in the electronic and NLO properties of triselenasumanene complexes through DFT study | Rafee V., Kamalinahad S. | Scientific Reports | 2026 |
| ۳ | AI-Assisted Theoretical Modeling and Computational Design of Drug Delivery Systems for Enhanced Treatment of Skin Diseases: A Review | Kamalinahad S., Tavangari S. | Studies in Computational Intelligence | 2026 |
| ۴ | Theoretical investigation of metalloporphyrin-induced C<sub>82</sub> fullerene as a hydrogen storage material via DFT | Koohi M., Arshadi S., Kamalinahad S., Heravi M.R.P., Padmapriya G., Ray S., Pal A. | Computational and Theoretical Chemistry | 2026 |
| ۵ | Engineering high-capacity hydrogen storage in pristine Ca<sub>12</sub>O<sub>12</sub>nanocages via cooperative adsorption | Kamalinahad S., Roy A., Gamallo P., Fantuzzi F. | New Journal of Chemistry | 2026 |
| ۶ | Improving the efficiency of organic solar cells using non-fullerene acceptor for molecular engineering of IDT-based chromophores | Kamalinahad S., Vessally E., Noormohammadbeigi M. | Journal of Photochemistry and Photobiology A: Chemistry | 2025 |
| ۷ | Borophene based quasi planar nanocluster for ethanol, isobutanol, and acetone sensing: A first principle study | Ajalli N., Rezaie F., Kamalinahad S., Azamat J. | Journal of Molecular Graphics and Modelling | 2025 |
| ۸ | Hydrogen adsorption properties of pristine and scandium-decorated B<sub>22</sub><sup>−</sup> nanobelt: A density functional theory study | Karimi N., Kamalinahad S., Qasemnazhand M., Alizadeh M., Ajalli N. | International Journal of Hydrogen Energy | 2025 |
| ۹ | Exploring the Capabilities of Pristine B<sub>84</sub> Nanocluster for Selective NO and N<sub>2</sub>O Gases Detection Involved to COVID-19: A DFT Analysis | Abbas F., Yadav A., Alaziz K.M.A., Khalid M., Ahmad N., Sabugaa M.M., Kamalinahad S. | Journal of Inorganic and Organometallic Polymers and Materials | 2024 |
| ۱۰ | Theoretical Study on the Enhancement of Nonlinear Optical and Electronic Responses of Sumanene through Interaction with Alkali Metals (Li, Na, and K) | Kamalinahad S., Saud H.R., Qassem T.A., Bahair H., Tariq H. | Chemical Review and Letters | 2024 |
| ۱۱ | In silico investigation of metalophthalocyanine substituted in carbon nanocones (TM-PhCCNC, TM= Sc<sup>2+</sup>, Cr<sup>2+</sup>, Fe<sup>2+</sup>and Zn<sup>2+</sup>) as a promising sensor for detecting N<sub>2</sub>O gas involved in Covid-19 | Söğütlü İ., Arshadi S., Mahmood E.A., Abbasi V., Kamalinahad S., Vessally E. | Journal of Molecular Structure | 2023 |
| ۱۲ | In Silico Investigation of Al, Si and Ge Dopants Effect on Structural and Electrical Properties of Pristine B<sub>12</sub>N<sub>12</sub> Nanocage Toward Acrolein Adsorption | Noormohammadbeigi M., Kamalinahad S., Shamlouei H.R., Mehr F.I., Rajabi R. | Journal of Inorganic and Organometallic Polymers and Materials | 2023 |
| ۱۳ | Assessing the sensing performance of a decorated B<sub>22</sub> nanocluster for SO<sub>2</sub> gas detection: an in silico study | Kamalinahad S., Vessally E. | Journal of Sulfur Chemistry | 2023 |
| ۱۴ | Feasibility of Ca<sub>12</sub>O<sub>12</sub> Nanocluster in Lithium and Sodium Atom/Ion Batteries: DFT Study | Noormohammadbeigi M., Shamlouei H.R., Kamalinahad S., Ghasemkhani A. | Journal of Inorganic and Organometallic Polymers and Materials | 2021 |
| ۱۵ | B<sub>36</sub> bowl-like structure as nanocarrier for sulfonamides: a theoretical study | Kamalinahad S., Soltanabadi A., Gamallo P. | Monatshefte fur Chemie | 2020 |
| ۱۶ | Grazynes: Carbon-Based Two-Dimensional Composites with Anisotropic Properties | Kamalinahad S., Viñes F., Gamallo P. | Journal of Physical Chemistry C | 2019 |
| ۱۷ | Theoretical investigation of thioguanine isomers anticancer drug adsorption treatment on B<sub>12</sub>N<sub>12</sub> nanocage | Noormohammadbeigi M., Kamalinahad S., Izadi F., Adimi M., Ghasemkhani A. | Materials Research Express | 2019 |
| ۱۸ | Correlating cluster size and NLO response of complexes aggregated with bifurcated metal bonds: a DFT study | Solimannejad M., Rezaie F., Kamalinahad S. | Structural Chemistry | 2018 |
| ۱۹ | Chemisorption of pyrimidine nucleotide onto exterior surface of pristine B<sub>12</sub>N<sub>12</sub> nanocluster: A theoretical study | Solimannejad M., Kamalinahad S., Noormohammadbeigi M., Jouypazadeh H. | Physical Chemistry Research | 2018 |
| ۲۰ | Adsorption of rare gases on the C<sub>20</sub> nanocage: A theoretical investigation | Rahimi R., Kamalinahad S., Solimannejad M. | Materials Research Express | 2018 |