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International Journals

  1. 1. R. Kiani, D. Sebastiani, and P. Partovi-Azar, On the structure of sulfur/1,3-diisopropenylbenzene co-polymer cathodes for Li-S batteries: insights from density-functional theory calculations, ChemPhysChem (2021) https://doi.org/10.1002/cphc.202100519.


  1. 2. P. Partovi-Azar and T. D. Kühne, Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase, Micromachines 12, 1212 (2021).


  1. 3. P. Partovi-Azar and D. Sebastiani, Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation, Micromachines 12, 679 (2021).


  1. 4. C.-J. Huang, J.-H. Cheng, W.-N. Su, P. Partovi-Azar, L.-Y. Kuo, M.-C. Tsai, M.-H. Lin, S.P. Jand, T.-S. Chan, N.-L. Wu, P. Kaghazchi, H. Dai, and B.-J. Hwang, Origin of shuttle-free sulfurized polyacrylonitrile in lithium-sulfur batteries, J. Power Sources 492, 229508 (2021).


  1. 5. P. Partovi-Azar and D. Sebastiani, Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state, J. Chem. Phys. 152, 064101 (2020).


  1. 6. P. Partovi-Azar and D. Sebastiani, Mechanism of Lithium Cation Hopping be- tween Tetragonal Thiophene Cages, Batteries & Supercaps 2, 695 (2019).

  2. 7. P. Partovi-Azar, C.S. Sarap, and M. Fyta, In silico Complexes of Amino Acids and Diamondoids, ChemPhysChem 20, 2166 (2019).

  3. 8. C.S. Sarap, P. Partovi-Azar, and M. Fyta, Enhancing the optical detection of mutants from healthy DNA with diamondoids, J. Mater. Chem. B 7, 3424 (2019).

  4. 9. C.S. Shekar, P. Partovi-Azar, and M. Fyta, Optoelectronic properties of diamondoid-nucleotide complexes, ACS Appl. Bio Mater. 1, 59 (2018).

  5. 10. A. Hoefling, D.T. Nguyen, P. Partovi-Azar, D. Sebastiani, P. Theato, S.-W. Song, Y. J. Lee, Mechanism for the Stable Performance of Sulfur-Copolymer Cath- ode in Lithium-Sulfur Battery Studied by Solid-State NMR Spectroscopy, Chem. Mater. 20, 2915 (2018).

  6. 11. P. Partovi-Azar, S. Panahian Jand, and P. Kaghazchi, Electronic, Magnetic, and Transport Properties of Polyacrylonitrile-Based Carbon Nanofibers of Various Widths: Density-Functional Theory Calculations, Phys. Rev. Applied 9, 014012 (2018).

  7. 12. P. Partovi-Azar, P. Kaghazchi, Time-dependent density functional theory study on directional electron and hole transfer processes in molecular systems, J. Comput. Chem. 38, 698 (2017).

  8. 13. P. Partovi-Azar, M. Berg, S. Sanna, and T.D. Kühne, Improved parameterization of the quantum harmonic oscillator model based on localized Wannier functions to describe van der Waals interactions in density functional theory, Int. J. Quant. Chem. 116, 1160 (2016).

  9. 14. P. Partovi-Azar and T.D. Kühne, Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems, physica status solidi 253, 308 (2016).

  10. 15. P. Partovi-Azar and T.D. Kühne, Efficient “on-the-fly” calculation of Raman spectra from ab-initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water, J. Comput. Chem. 36, 2188 (2015).

  11. 16. J. Kessler, H. Elgabarty, T. Spura, K. Karhan, P. Partovi-Azar, A.A. Hassanali, and T.D. Kühne, Structure and Dynamics of the Instantaneous Water/Vapor Inter- face Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations, J. Phys. Chem. B 119, 10079 (2015)..

  12. 17. T.D. Kühne, P. Partovi-Azar, and H. Elgabarty, Ab-initio-Moleküldynamik, Nachrichten aus der Chemie 63 (3), 327 (2015).

  13. 18. P. Partovi-Azar, T.D. Kühne, and P. Kaghazchi, Evidence for the existence of Li2S2 clusters in lithium-sulfur batteries: ab-initio Raman spectroscopy simulation, Phys. Chem. Chem. Phys. 17 (34), 22009 (2015).

  14. 19. P. Partovi-Azar, S. Panahian Jand, A. Namiranian, and H. Rafii-Tabar, Electronic features induced by Stone-Wales defects in zigzag and chiral carbon nanotubes, Comput. Mater. Sci., 79, 82 (2013).

  15. 20. A. Mashaghi, P. Partovi-Azar, T. Jadidi, N. Nafari, M. R. Rahimi Tabar, P. Maass, H. J. Bakker, and M. Bonn, Enhanced auto-ionization of water at phospholipid interfaces, J. Phys. Chem. C 117, 510 (2013).

  16. 21. A. Mashaghi, P. Partovi-Azar, T. Jadidi, N. Nafari, P. Maass, M. R. Rahimi Tabar, H. J. Bakker, and M. Bonn, Interfacial Water Facilitates Energy Transfer by Inducing Extended Vibrations in Membrane Lipids, J. Phys. Chem. B 116, 6455 (2012).

  17. 22. A. Mashaghi, P. Partovi-Azar, T. Jadidi, N. Nafari, P. Maass, M. R. Rahimi Tabar, M. Bonn, and H. J. Bakker, Hydration Strongly Affects the Molecular and Electronic Structure of Phospholipid Membranes, J. Chem. Phys. 136, 114709 (2012).

  18. 23. P. Partovi-Azar and A. Namiranian, Stone-Wales defects can cause a metal-semiconductor transition in carbon nanotubes depending on their orientation, J. Phys.: Condens. Matter 24, 035301 (2012).

  19. 24. P. Partovi-Azar, N. Nafari, and M.R. Rahimi Tabar, Interplay between the geomet- rical structure and the electronic properties in rippled free standing graphene, Phys. Rev. B 83, 165434 (2011).

  20. 25. P. Partovi-Azar and A. Namiranian, The effect of the orientation of the Stone- Wales defects on the bands structure of carbon nanotubes, J. Phys. Conference Series 248. 012010 (2010).

  21. 26. P. Partovi-Azar and A. Namiranian, Nonlinear conductance reveals positions of carbon atoms in finite metallic single-wall carbon nanotubes, European Physical Journal B 72, 89 (2009), DOI: 10.1140/epjb/e2009-00303-4.

  22. 27. P. Partovi-Azar and A. Namiranian, Nonlinear effect in conductance of a finite- length armchair single-wall carbon nanotube due to presence of a single impurity, J. Phys.: Conference Series,129, 012010 (2008).

  23. 28. P. Partovi-Azar and A. Namiranian, Nonlinear Conductance in Finite-Length Armchair Single-Wall Carbon Nanotubes with One Single Impurity, J. Phys.: Condens. Matter 20, 135213 (2008).

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Updated: Oct. 2021