Computational Material Science for Energy applications
Publications

Publications

  1. M Yazdani-Hamid, V Mehrabi, Z Hajiahmadi, S. Shahab Naghavi. Exchange-correlation Effects on the Structural, Electronic, and Optical Properties of Sr2RuO4 Using DFT Calculations. Journal of Alloys and Compounds, (2024): 976, 173191.
  2. I Maleki, SMV Allaei, S. Shahab Naghavi. Polytelluride square planar chain-induced anharmonicity results in ultralow thermal conductivity and high thermoelectric efficiency in Al2Te5 monolayers. Physical Chemistry Chemical Physics, (2024): 26, 19724-19732.
  3. MS Ghamsary, M Ghiasi, S. Shahab Naghavi. Insight into the activation mechanism of carbonic anhydrase (ii) through 2-(2-aminoethyl)-pyridine: a promising pathway for enhanced enzymatic activity. Physical Chemistry Chemical Physics, (2024): 26 (13), 10382-10391.
  4. M Gholami, Z Hajiahmadi, S. Shahab Naghavi. Unlocking the Potential of Coinage-Based Quaternary Chalcogenides for Thermoelectricity. Journal of Materials Chemistry A, (2024).
  5. S. Mizani, S. Shahab Naghavi, S. Varga. Orientational Ordering of Polydisperse Nanorods on a Flat Surface. Journal of Molecular Liquids, 392 (2023): 123432.
  6. M. Rafiee Diznab, Y. Xia, S. Shahab Naghavi. Intrinsic Modulation Doping Enhances the Thermoelectric Performance of Monolayer GaGeTe. ACS Applied Energy Materials, 6.23 (2023): 11915-11923.
  7. Z. Hajiahmadi, S. A. Ghasemi, T. D. Kühne, S. Shahab Naghavi. First-Principles Study of 2D Haeckelite C7N as a High-Capacity Anode for Post-Lithium-Ion Batteries. ACS Applied Nano Materials, 6.14 (2023): 12862-12870.
  8. S. Bazrafshan, H. Jiangang, S. Shahab Naghavi. Charting Ba-Based Double Perovskite Oxides for Visible-Light-Driven Photocatalytic Water Splitting. The Journal of Physical Chemistry C, 127.8 (2023): 3968-3976.
  9. B. Notash, O. B. Tilenoie, S. Shahab Naghavi. Anion-induced structural diversity in cadmium coordination polymers of 4-aminobenzonitrile: a structural and DFT study. New Journal of Chemistry, 47.32 (2023): 15209-15218.
  10. S. Shahabfar, Y. Xia, M. H. Morshedsolouk, M. Mohammadi, S. Shahab Naghavi. Synergistic effect of alloying on thermoelectric properties of two-dimensional PdPQ (Q= S, Se). Physical Chemistry Chemical Physics, 25.13 (2023), 9617-9625.
  11. Z. Hajiahmadi, S. Shahab Naghavi. Sn (IV) Polyanionic Materials as Efficient Visible-Light-Driven Water-Splitting Photocatalysts. The Journal of Physical Chemistry C, 126.50 (2022): 21243-21252.
  12. A. Ostovan, N. Papior, S Shahab Naghavi. Highly efficient metalloporphyrin-based nanosensors for NO detection. Physical Chemistry Chemical Physics, 24.25 (2022): 15579-15587.
  13. A. Ostovan, N. Papior, S Shahab Naghavi. Highly sensitive and low-power consumption metalloporphyrin-based junctions for CO x detection with excellent recovery. Physical Chemistry Chemical Physics, 24.24 (2022): 14866-14876.
  14. A. Ostovan, N. Papior, S Shahab Naghavi. Half-metallic porphyrin-based molecular junctions for spintronic applications. Physical Review B, 104.23 (2021): 235435.
  15. S. Shahabfar, S. Shahab Naghavi. Mind the Mines: Lapieite Minerals with Ultralow Lattice Thermal Conductivity and High Power Factor for Thermoelectricity. Chemistry of Materials 33.23 (2021): 9393-9402.
  16. H. Shahmohamadi, S. Shahab Naghavi. Sulfide Perovskites for Thermoelectricity. ACS Appl. Mater. Interface, 18, 2021.
  17. S. Shahab Naghavi, Jiangang He, and C. Wolverton. Crystal and Electronic Structures of Palladium Sesquichalcogenides. Chemistry of Materials, 16, 2021.
  18. Jiangang He, Zhenpeng Yao, Vinay I. Hegde, S. Shahab Naghavi, Jiahong Shen, Kyle M. Bushick, and Chris Wolverton. Computational Discovery of Stable Heteroanionic Oxychalcogenides ABXO (A, B = Metals; X = S, Se, and Te) and Their Potential Applications. Chemistry of Materials 32, 2020.

  19. N. Naghibolashrafi, V. I.Hegde, K. C. Shambhu, S. Keshavarz, S. Shahab Naghavi, J. Ma, A. Gupta, P.LeClair, W. H. Butler, C. Wolverton, K. Munira, D. Mazumdar, A. W. Ghoshe. Structural and magnetic analyses of the FexCo1−x TiSb alloy system: Fe0.5Co0.5TiSb as a prototypical half-Heusler compound. J. Alloys Compd., 822, 2020.

  20. S. Shahab Naghavi, Jiangang He, and C. Wolverton. CeTi2 O6—A Promising Oxide for Solar Thermochemical Hydrogen Production. ACS Appl. Mater. Interface, 22, 2020.

  21. Y. Balmohammadi, H. Reza Khavasi, and S. Shahab Naghavi. Existence of untypical halogen-involving interactions in crystal packings: a statistical and first-principles study. CrystEngComm, 22, 2020.

  22. H. Reza Khavasi, Y. Balmohammadi, S. Shahab Naghavi. Phenomenal Observation of Attractive Intermolecular CH…HC Interaction in a Mercury (II) Complex: An Experimental and FirstPrinciples Study. ChemistrySelect, 20, 2019.

  23. Mohammad Rafiee Diznab, Iraj Maleki, S. Mehdi Vaez Allaei, Yi Xia, and S. Shahab Naghavi. Achieving an Ultrahigh Power Factor in Sb2Te2Se Monolayers via Valence Band Convergence. ACS Appl. Mater. Interface, 22, 2019.

  24. Jiangang He, Yi Xia, S. Shahab Naghavi, Vidvuds Ozolinš, C. Wolverton. Designing chemical analogs to PbTe with intrinsic high band degeneracy and low lattice thermal conductivity. Nature Communications, 719, 2019.

  25. Shu Chun Wu, Gerhard H. Fecher, S. Shahab Naghavi, Claudia Felser. Elastic Properties and Stability of Heusler Compounds: Cubic Co2YZ Compounds with L21 Structure. J. Appl. Phys., 125, 2019.

  26. Shu Chun Wu, S. Shahab Naghavi, Gerhard H. Fecher, Claudia Felser. A Critical Study of the Elastic Properties and Stability of Heusler Compounds: Phase Change and Tetragonal X2YZ Compounds. J. Mod. Phys., 09, 2018.

  27. S. Shahab Naghavi, Jiangang He, Yi Xia, C. Wolverton. Pd2Se3 Monolayer: A Promising Two-Dimensional Thermoelectric Material with Ultralow Lattice Thermal Conductivity and High Power Factor. Chemistry of Materials, 30 (16), 2018.

  28. Jiangang He, S. Shahab Naghavi, Vinay Hegde, Max Amsler, C. Wolverton. Designing and discovering a new family of semiconducting quaternary Heusler compounds based on the 18-electron rule. Chemistry of Materials, 30 (15), 2018.

  29. Z. Parsa, S. Shahab Naghavi, N. Safari. Designing PushPull Porphyrins for Efficient Dye-Sensitized Solar Cells. J. Phys. Chem. A, 122 (27), 2018.

  30. S. Shahab Naghavi, Antoine A. Emery, H. Anton Hansen, Fei Zhou, Vidvuds Ozolinš, C. Wolverton. Giant Spin-Orbit Electronic Entropy Enhances the Performance of Ceria for Water Splitting. Nature Communications, 285, 2017.

  31. S. Shahab Naghavi, V. I. Hegde, C. Wolverton. Diffusion coefficients of transition metals in fcc cobalt. Acta Materialia, 132, 467–478, 2017.

  32. S. Shahab Naghavi, V. I. Hegde, A. Saboo, and C. Wolverton. Energetics of cobalt alloys and compounds and solute–vacancy binding in fcc cobalt: A first-principles database. Acta Materialia, 124, 1–8, 2017.

  33. A. M. Jokisaari, S. Shahab Naghavi, C. Wolverton, P. W Voorhees, O. G Heinonen. Predicting the morphologies of γ′ precipitates in cobalt-based superalloys. Acta Materialia, 141, 273-284, 2017.

  34. Michele Fabrizio, Tao Qin, S. Shahab Naghavi, Erio Tosatti. Two-Band s± Strongly Correlated Superconductivity in K3 p-Terphenyl. arXiv:1705.05066v1.

  35. Maximilian Amsler, S. Shahab Naghavi, and Chris Wolverton. Discovery of superconducting Fe-Bi intermetallic compounds at high pressure.Chemical Science, 2017.

  36. Jiangang He, Shiqiang Hao, Yi Xia, S. Shahab Naghavi, Vidvuds Ozolin ̧š, and Chris Wolverton. Bi2PdO4: a promising thermoelectric oxide with high power factor and low lattice thermal conductivity. Chemistry of Materials, 2017.

  37. S. Shahab Naghavi, M. Fabrizio, T. Qin, and E. Tosatti. Nanoscale orbital excitations and the infrared spectrum of a molecular Mott insulator: A15-Cs3C60. Nanoscale, 2016.

  38. Jiangang He, Maximilian Amsler, Yi Xia, S. Shahab Naghavi, Vinay I. Hegde, Shiqiang Hao, Stefan Goedecker, Vidvuds Ozolin ̧š, and Chris Wolverton. Ultralow Thermal Conductivity in Full Heusler Semiconductors. Phys. Rev. Lett, 117, 046602, 2016.

  39. S. Shahab Naghavi, Y. Crespo, R. Martonak, and E. Tosatti. High-pressure layered structure of carbon disulfide. Phys. Rev. B, 91, 224108, 2015.

  40. S. Shahab Naghavi, and E. Tosatti. Crystal structure search and electronic properties of alkali doped phenanthrene and picene. Phys. Rev. B, 90:075143,2014.

  41. T. Qin, M. Fabrizio, S. Shahab Naghavi, and E. Tosatti. Robust s± superconductivity in a two-band Hubbard-Fröhlich model of alkali-doped organics Phys. Rev. B, 90:064512,2014.

  42. S. Shahab Naghavi, M. Fabrizio, T. Qin, and E. Tosatti . Electron-doped organics: Charge-disproportionate insulators and Hubbard-Fröhlich metals. Phys. Rev. B, 88:115106,2013.

  43. S. Shahab Naghavi, S. Chadov, C. Felser, G. H. Fecher, J. Kübler, K. Doll, and M. Jansen. Pressure-induced insulator/half-metal/metal transition in a strongly correlated p-electron system. Phys. Rev. B, 85:205125,2012.

  44. S. Ouardi, G. H. Fecher, C. Felser, M. Schwall, S. Shahab Naghavi, A. Gloskovskii, B. Balke, J. Hamrle, K. Postava, J. Pistora, S. Ueda, and K. Kobayashi. Electronic structure and optical, mechanical, and transport properties of the pure, electron-doped, and hole-doped Heusler compound CoTiSb. Phys. Rev. B, 86:045116, 2012.

  45. V. Alijani, J. Winterlik, G. H. Fecher, S. S. Naghavi, S. Chadov, T. Gruhn and C. Felser. Quaternary Heusler compounds Co2−xRhxMnZ (Z = Ga, Sn, Sb): crystal structure, electronic structure, and magnetic properties. J. Phys.: Condens. Matter, 24:046001, 2012.

  46. S. Shahab Naghavi, S. Chadov, and C. Felser. The role of correlations in the high-pressure phase of FeSe. J. Phys.: Condens. Matter, 23:205601, 2011.

  47. S. Shahab Naghavi, T. Gruhn, V. Alijani, G. H. Fecher, C. Felser, K. Medjanik, D. Kutnyakhov, S. A. Nepijko, and G. Schönhense. Theoretical Study of Charge- Transfer complexes based on Polycyclic Aromatic Hydrocarbon. J. Mol. Spectrosc., 265:95–101, 2011.

  48. V. Alijani, J. Winterlik, G. H. Fecher, S. Shahab Naghavi, and C. Felser. Quater- nary half-metallic Heusler ferromagnets for spintronics applications. Phys. Rev. B, 83:184428,2011.

  49. 9- V. Alijani, S. Ouardi, G. H. Fecher, J. Winterlik, S. Shahab Naghavi, X. Kozina, G. Stryganyuk, and C. Felser. Electronic, structural, and magnetic properties of the half-metallic ferromagnetic quaternary Heusler compounds CoFeMnZ (Z = Al, Ga, Si, Ge). Phys. Rev. B, 84:224416,2011.

  50. D. Kieven, R. Klenk, S. Shahab Naghavi, C. Felser, and T. Gruhn. I-II-V half-Heusler compounds for optoelectronics: Ab initio calculations. Phys. Rev. B, 81:075208–075213, 2010.

  51. I. Sarkar, M. Laux, J. Demokritova, A. Ruffing, S. Mathias, J. Wei, V. Solovyeva, M. Rudloffc, S. Shahab Naghavi, C. Felser, M. Huth, and M. Aeschlimann. Evaporation temperature-tuned physical vapor deposition growth engineering of one-dimensional non-Fermi liquid TTF–TCNQ thin films. Appl. Phys. Lett., 97:111906–111908, 2010.

  52. K. Medjanik, S. Perkert, S. Shahab Naghavi, M. Rudloff, V. Solovyeva, D. Chercka, M. Huth, S. A. Nepijko, T. Methfessel, C. Felser, M. Baumgarten, K. Müllen, H.J. Elmers, and G. Schönhense. Formation of an intermolecular charge-transfer compound in UHV codeposited tetramethoxypyrene and tetracyanoquinodimethane. Phys. Rev. B, 82:245419–245427, 2010.

  53. K. Medjanik, D. Kutnyakhov, S. A. Nepijko, G. Schönhense, S. Shahab Naghavi, V. Alijani, C. Felser, R. Rieger, M. Baumgarten, and K. Müllen. Electronic structure of large disc-type donors and acceptors. Phys. Chem. Chem. Phys., 12:7184–7193, 2010.

  54. S. Medvedev, T. M. McQueen, A. Troyan, T. Palasyuk, M. I. Eremets, R. J. Cava, S. Shahab Naghavi, F. Casper, V. Ksenofontov, G. Wortmann, and C. Felser. Electronic and magnetic phase diagram of β–Fe1.01Se with superconductivity at 36.7K under pressure. Nature Materials, 8:630–633, 2009.

  55. J. Barth, B. Balke, G. H. Fecher, H. Stryhanyuk, A. Gloskovskii, S. Shahab Naghavi, and C. Felser. Thermoelectric properties of CoTiSb based compounds. J. Phys. D: Appl. Phys., 42: 185401–185407, 2009.

  56. P. R. Jamaat, N. Safari, M. Ghiasi, S. S. al-din Naghavi, and M. Zahedi. Noninno- cent effect of axial ligand on the heme degradation process: a theoretical approach to hydrolysis pathway of verdoheme to biliverdin. J. Biol. Inorg. Chem., 13:121–132, Sep. 2008.

  57. N. Safari, S. S. al-din Naghavi, and H. R. Khavasi. Homogeneous m-cpba-oxidation of anthracene by electron-withdrawing metalloporphyrins in different reaction condi- tions. Appl. Catal., A: General, 285:59–64, 2005.