Journal Paper

1. "Ferroelectric Rattling Enhances Thermoelectric Efficiency by Suppressing Thermal Transport in Metal Thio- and Selenophosphate Monolayers"
   Amir Ata Jalali, Seyed Shahabedin Naghavi
   CHEMISTRY OF MATERIALS, Vol. 37, pp.2867-2876, 2025
2. "Solid-State Molecular Architecture in ABTe₃: Revealing Chemically Inspired Features for Thermoelectricity"
   Robabe Rasoulkhani, SHIMA SHAHABFAR, Seyed Shahabedin Naghavi
   Journal of Physical Chemistry C, Vol. 129, pp.1052-1060, 2025
3. "Low-Temperature Chemical Vapor Deposition of 2D Materials via Single-Atom Catalysis on Liquid Bimetallic Substrates: A Case Study of Graphene Synthesis on Liquid Tin Alloys"
   Amirmehdi (Mehdi) Saedi, Mohammad Salehi, Zahra Hajiahmadi, Delara Rajai Moghadam, Ghazaleh Gholizadeh, Negin Mogharehabed, Seyed Shahabedin Naghavi
   Journal of Physical Chemistry C, Vol. 128, pp.14907-14919, 2024
4. "Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in Al₂Te₅ monolayers"
   Iraj Maleki, Seyed Mehdi Vaez Allaei, Seyed Shahabedin Naghavi
   PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 26, pp.19724-19732, 2024
5. "Exchange-correlation effects on the structural, electronic, and optical properties of Sr2RuO4 using DFT calculations"
   Meghdad Yazdani-Hamid, Vahid Mehrabi, Zahra Hajiahmadi, Seyed Shahabedin Naghavi
   JOURNAL OF ALLOYS AND COMPOUNDS, Vol. 976, 2024
6. "Unlocking the potential of coinage-based quaternary chalcogenides for thermoelectricity"
   Mahsa Gholami, Zahra Hajiahmadi, Seyed Shahabedin Naghavi
   Journal of Materials Chemistry A, pp.7480-7488, 2024
7. "Insight into the activation mechanism of carbonic anhydrase(ii) through 2-(2-aminoethyl)-pyridine: a promising pathway for enhanced enzymatic activity"
   Masoumeh Shams ghamsary, Mina Ghiasi, Seyed Shahabedin Naghavi
   PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 26, pp.10382-10391, 2024
8. "Intrinsic Modulation Doping Enhances the Thermoelectric Performance of Monolayer GaGeTe"
   Mohammad Rafiee Diznab, Yi Xia, Seyed Shahabedin Naghavi
   ACS Applied Energy Materials, Vol. 6, pp.11915-11923, 2023
9. "First-Principles Study of 2D Haeckelite C₇N as a High-Capacity Anode for Post-Lithium-Ion Batteries"
   Zahra Hajiahmadi, Seyed Alireza Ghasemi, Thomas D. Kühne, Seyed Shahabedin Naghavi
   ACS Applied Nano Materials, Vol. 6, pp.12862-12870, 2023
10. "Orientational ordering of polydisperse nanorods on a flat surface"
    Sakineh Mizani, Seyed Shahabedin Naghavi, Szabolcs Varga
    JOURNAL OF MOLECULAR LIQUIDS, Vol. 392, 2023
11. "Synergistic effect of alloying on thermoelectric properties of two-dimensional PdPQ (Q = S, Se)"
    SHIMA SHAHABFAR, Y. Xia, Mohammad Hosein Morshedsolouk, Mahsa Mohammadee bid hendi, Seyed Shahabedin Naghavi
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 25, pp.9617-9625, 2023
12. "Charting Ba-Based Double Perovskite Oxides for Visible-Light-Driven Photocatalytic Water Splitting"
    Sajad Bazrafshan, Jiangang He, Seyed Shahabedin Naghavi
    Journal of Physical Chemistry C, Vol. 127, pp.3968-3976, 2023
13. "Highly sensitive and low-power consumption metalloporphyrin-based junctions for CO_x detection with excellent recovery"
    Azar Ostovan, Nick Papior, Seyed Shahabedin Naghavi
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 24, pp.14866-14876, 2022
14. "Highly efficient metalloporphyrin-based nanosensors for NO detection"
    Azar Ostovan, Seyed Shahabedin Naghavi
    PHYSICAL CHEMISTRY CHEMICAL PHYSICS, Vol. 24, pp.15579-15587, 2022
15. "Sn(IV) Polyanionic Materials as Efficient Visible-Light-Driven Water-Splitting Photocatalysts"
    Zahra Hajiahmadi, Seyed Shahabedin Naghavi
    Journal of Physical Chemistry C, Vol. 126, pp.2143-2152, 2022
16. "Half-metallic porphyrin-based molecular junctions for spintronic applications"
    Azar Ostovan, Nick Papior, Seyed Shahabedin Naghavi
    PHYSICAL REVIEW B, Vol. 104, 2021
17. "Crystal and Electronic Structures of Palladium Sesquichalcogenides"
    Seyed Shahabedin Naghavi, Jiangang He, Chris Wolverton
    CHEMISTRY OF MATERIALS, Vol. 33, pp.2298-2306, 2021
18. "Mind the Mines: Lapieite Minerals with Ultralow Lattice Thermal Conductivity and High Power Factor for Thermoelectricity"
    SHIMA SHAHABFAR, Seyed Shahabedin Naghavi
    CHEMISTRY OF MATERIALS, Vol. 33, pp.9393-9402, 2021
19. "Sulfide Perovskites for Thermoelectricity"
    Hatef Shahmohamadi, Seyed Shahabedin Naghavi
    ACS Applied Materials and Interfaces, Vol. 13, pp.14189-14197, 2021
20. "Structural and magnetic analyses of the FexCo1- xTiSb alloy system Fe0.5Co0.5TiSb as a prototypical half-Heusler compound"
    N. Naghibolashrafi, Vinay I. Hegde, K.C. Shambhu, Sahar Keshavarz, Seyed Shahabedin Naghavi, J. Ma, A. Gupta, P. LeClair, W.H. Butler, C. Wolverton, K. Munira, D. Mazumdar, Avik W. Ghosh
    JOURNAL OF ALLOYS AND COMPOUNDS, Vol. 822, 2020
21. "Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications"
    Jiangang He, Zhenpeng Yao, Vinay I. Hegde, Seyed Shahabedin Naghavi, Jiahong Shen, Kyle M. Bushick, Chris Wolverton
    CHEMISTRY OF MATERIALS, Vol. 32, pp.8229-8242, 2020
22. "Existence of untypical halogen-involving interactions in crystal packings a statistical and first principles study"
    Yaser Balmohammadi, Hamidreza Khavasi, Seyed Shahabedin Naghavi
    CRYSTENGCOMM, Vol. 22, pp.2756-2765, 2020
23. "CeTi2O6-A Promising Oxide for Solar Thermochemical Hydrogen Production"
    Seyed Shahabedin Naghavi, Jiangang He, C. Wolverton
    ACS Applied Materials and Interfaces, Vol. 12, pp.21521-21527, 2020
24. "Phenomenal Observation of Attractive Intermolecular CH...HC Interaction in a Mercury (II) Complex: An Experimental and First-Principles Study"
    Hamidreza Khavasi, Yaser Balmohammadi, Seyed Shahabedin Naghavi
    ChemistrySelect, Vol. 4, pp.10246-10253, 2019
25. "Achieving an Ultrahigh Power Factor in Sb2Te2Se Monolayers via Valence Band Convergence"
    Mohammad Rafiee Diznab, Iraj Maleki, S. Mehdi Vaez Allaei, Yi Xia, Seyed Shahabedin Naghavi
    ACS Applied Materials and Interfaces, Vol. 50, pp.46688-46695, 2019
26. "Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity"
    Jiangang He, Yi Xia, Seyed Shahabedin Naghavi, Vidvuds Ozolins, Chris Wolverton
    Nature Communications, Vol. 10, pp.1-8, 2019
27. "Designing PushPull Porphyrins for Efficient Dye-Sensitized Solar Cells"
    Zahra Parsa, Seyed Shahabedin Naghavi, Naser Safari
    JOURNAL OF PHYSICAL CHEMISTRY A, Vol. 122, pp.5870-5877, 2018
28. "Designing and Discovering a New Family of Semiconducting Quaternary Heusler Compounds Based on the 18-Electron Rule"
    Jiangang He, Seyed Shahabedin Naghavi, Vinay I. Hegde, Maximilian Amsler, Chris Wolverton
    CHEMISTRY OF MATERIALS, Vol. 30, pp.4978-4985, 2018
29. "Pd2Se3 Monolayer A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor"
    Seyed Shahabedin Naghavi, Jiangang He, Yi Xia, Chris Wolverton
    CHEMISTRY OF MATERIALS, Vol. 30, pp.5639-5647, 2018
30. "Giant onsite electronic entropy enhances the performance of ceria for water splitting"
    Seyed Shahabedin Naghavi, Antoine A. Emery, Heine A. Hansen, Fei Zhou, Vidvuds Ozolins, Chris Wolverton
    Nature Communications, Vol. 8, pp.1-8, 2017

Conference Paper

1. "Chalcogenide for Energy Applications"
   Seyed Shahabedin Naghavi
   10th theoretical and computational chemistry, 2021
2. "Computational Exploration of Stable Heteroanionic Compounds ABOX (A and B are metal; X=S, Se, and Te)"
   Jiangang He, Vinay Hegde, Zhenpeng Yao, Seyed Shahabedin Naghavi, Kyle Bushick , Christopher Wolverton
   American Physical Society March Meeting 2019, pp.2-2, 2019
3. "Electronic and optical properties of K2Na2Sn3S8 and Rb3NaSn3Se8 as promising photocatalyst for water-splitting reaction"
   Zahra Hajiahmadi, Seyed Shahabedin Naghavi
   , pp.263-267, 2023
4. "Activation mechanism of human Carbonic Anhydrase (II) enzyme Theoretical investigation"
   Masoumeh Shams ghamsary, Mina Ghiasi, Seyed Shahabedin Naghavi
   17th National and 2nd International Conference of Iranian Biophysical Chemistry 6-7 Sep, 2022 University of Guilan, pp.2-2, 2022
5. "First-principles design of thermoelectric materials"
   Seyed Shahabedin Naghavi
   14th Condensed Matter Conference, pp.2-2, 2019
6. "Giant Onsite Electronic Entropy Enhances the Performance of Ceria for Water Splitting"
   Seyed Shahabedin Naghavi
   21st ICS Physical Chemistry Conference, pp.2-2, 2018