Personal information

Germany

Activities

Employment (5)

Martin Luther University Halle-Wittenberg: Halle, DE

2019 to present | Research Group Leader: Simulation of Energy Materials (Institute for Chemistry)
Employment
Source: Self-asserted source
Pouya Partovi-Azar

Martin Luther University Halle-Wittenberg: Halle, DE

2017-07-01 to present | Postdoctoral researcher (Institute for Chemistry)
Employment
Source: Self-asserted source
Pouya Partovi-Azar

Freie Universität Berlin: Berlin, Berlin, DE

2015 to present | Postdoctoral Research Associate (Department of Chemistry and Biochemistry)
Employment
Source: Self-asserted source
Pouya Partovi-Azar

Universität Paderborn: Paderborn, Nordrhein-Westfalen, DE

2014 to 2015 | Postdoctoral Research Associate (Department of Chemistry)
Employment
Source: Self-asserted source
Pouya Partovi-Azar

Johannes Gutenberg Universität Mainz: Mainz, Rheinland-Pfalz, DE

2013 to 2014 | Postdoctoral Research Associate (Department of Chemistry)
Employment
Source: Self-asserted source
Pouya Partovi-Azar

Education and qualifications (1)

Institute for Research in Fundamental Sciences: Tehran, Tehran, IR

2009 to 2013 | PhD (Department of Nano-science)
Education
Source: Self-asserted source
Pouya Partovi-Azar

Funding (2)

Quantum-mechanical study on structural evolution of polymeric sulfur cathodes during discharge cycles of Li-S batteries

Grant
Deutsche Forschungsgemeinschaft (Bonn, DE)
GRANT_NUMBER: 420536636
Source: Self-asserted source
Pouya Partovi-Azar

Characterization of lithiation reactions on sulfur surfaces in Li-S batteries

Grant
Deutsche Forschungsgemeinschaft (Bonn, DE)
GRANT_NUMBER: 446879138
Source: Self-asserted source
Pouya Partovi-Azar

Works (33)

Ab Initio Simulation of Raman Fingerprints of Sulfur/Carbon Copolymer Cathodes During Discharge of Li−S Batteries

ChemPhysChem
2025-02 | Journal article
Contributors: Rana Kiani; Huiying Sheng; Timo Held; Oliver Löhmann; Sebastian Risse; Daniel Sebastiani; Pouya Partovi‐Azar
Source: check_circle
Crossref

Characterization of sulfur/carbon copolymer cathodes for Li–S batteries: a combined experimental and ab initio Raman spectroscopy study

RSC Advances
2023 | Journal article
Contributors: Rana Kiani; Matthias Steimecke; Marah Alqaisi; Michael Bron; Daniel Sebastiani; Pouya Partovi-Azar
Source: check_circle
Crossref

Efficient method for estimating the dynamics of the full polarizability tensor during ab initio molecular dynamics simulations

Physical Review B
2023-12-19 | Journal article
Contributors: Pouya Partovi-Azar
Source: check_circle
Crossref

How Regiochemistry Influences Aggregation Behavior and Charge Transport in Conjugated Organosulfur Polymer Cathodes for Lithium–Sulfur Batteries

ACS Nano
2023-04-25 | Journal article
Contributors: Yannik Schütze; Diptesh Gayen; Karol Palczynski; Ranielle de Oliveira Silva; Yan Lu; Michael Tovar; Pouya Partovi-Azar; Annika Bande; Joachim Dzubiella
Source: check_circle
Crossref

Characterization of sulfur/carbon copolymer cathodes for Li-S batteries: a combined experimental and ab initio Raman spectroscopy study

2023-03-15 | Preprint
Contributors: Rana Kiani; Matthias Steimecke; Marah Alqaisi; Michael Bron; Daniel Sebastiani; Pouya Partovi-Azar
Source: check_circle
Crossref

Sulfur/Polyacrylonitrile-Based N-Terminated Graphene Nanoribbon Cathodes for Li-S Batteries

Physical Review Applied
2022-10-28 | Journal article
Contributors: Pouya Partovi-Azar
Source: check_circle
Crossref

On the Structure of Sulfur/1,3‐Diisopropenylbenzene Co‐Polymer Cathodes for Li‐S Batteries: Insights from Density‐Functional Theory Calculations

ChemPhysChem
2022-01-05 | Journal article
Contributors: Rana Kiani; Daniel Sebastiani; Pouya Partovi‐Azar
Source: check_circle
Crossref

Full Assignment of Ab-Initio Raman Spectra at Finite Temperatures Using Wannier Polarizabilities: Application to Cyclohexane Molecule in Gas Phase

Micromachines
2021-10 | Journal article | Author
Contributors: Pouya Partovi-Azar; Thomas D. Kühne
Source: check_circle
Multidisciplinary Digital Publishing Institute
grade
Preferred source (of 2)‎

Minimal Optimized Effective Potentials for Density Functional Theory Studies on Excited-State Proton Dissociation

Micromachines
2021-06-10 | Journal article
Contributors: Pouya Partovi-Azar; Daniel Sebastiani
Source: check_circle
Crossref
grade
Preferred source (of 2)‎

Optimized effective potentials to increase the accuracy of approximate proton transfer energy calculations in the excited state

The Journal of Chemical Physics
2020-02-14 | Journal article
Contributors: Pouya Partovi–Azar; Daniel Sebastiani
Source: check_circle
Crossref

Enhancing the optical detection of mutants from healthy DNA with diamondoids

Journal of Materials Chemistry B
2019 | Journal article
Contributors: Chandra Shekar Sarap; Pouya Partovi-Azar; Maria Fyta
Source: check_circle
Crossref

In silico Complexes of Amino Acids and Diamondoids

ChemPhysChem
2019-09-03 | Journal article
Contributors: Pouya Partovi‐Azar; Chandra Shekar Sarap; Maria Fyta
Source: check_circle
Crossref

Mechanism of Lithium Cation Hopping between Tetragonal Thiophene Cages

Batteries & Supercaps
2019-08 | Journal article
Contributors: Pouya Partovi‐Azar; Daniel Sebastiani
Source: check_circle
Crossref

Electronic, Magnetic, and Transport Properties of Polyacrylonitrile-Based Carbon Nanofibers of Various Widths: Density-Functional Theory Calculations

Physical Review Applied
2018 | Journal article
Source: Self-asserted source
Pouya Partovi-Azar

Mechanism for the Stable Performance of Sulfur-Copolymer Cathode in Lithium--Sulfur Battery Studied by Solid-State NMR Spectroscopy

Chemistry of Materials
2018 | Journal article
Source: Self-asserted source
Pouya Partovi-Azar

Optoelectronic Properties of Diamondoid-DNA Complexes

ACS Applied Bio Materials
2018-07-16 | Journal article
Contributors: Chandra Shekar Sarap; Pouya Partovi-Azar; Maria Fyta
Source: check_circle
Crossref

Time-dependent density functional theory study on direction-dependent electron and hole transfer processes in molecular systems

Journal of computational chemistry
2017 | Journal article
Source: Self-asserted source
Pouya Partovi-Azar

Improved parameterization of the quantum harmonic oscillator model based on localized wannier functions to describe Van der Waals interactions in density functional theory

International Journal of Quantum Chemistry
2016 | Journal article
EID:

2-s2.0-84964375056

Contributors: Partovi-Azar, P.; Berg, M.; Sanna, S.; Kühne, T.D.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Many-body dispersion interactions for periodic systems based on maximally localized Wannier functions: Application to graphene/water systems

Physica Status Solidi (B) Basic Research
2016 | Journal article
EID:

2-s2.0-84957846051

Contributors: Partovi-Azar, P.; Kühne, T.D.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Ab-initio-Moleküldynamik

Nachrichten aus der Chemie
2015 | Journal article
Source: Self-asserted source
Pouya Partovi-Azar

Efficient "On-the-Fly" calculation of Raman Spectra from Ab-Initio molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water

Journal of Computational Chemistry
2015 | Journal article
EID:

2-s2.0-84942421364

Contributors: Partovi-Azar, P.; Kühne, T.D.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Evidence for the existence of Li<inf>2</inf>S<inf>2</inf> clusters in lithium-sulfur batteries: Ab initio Raman spectroscopy simulation

Physical Chemistry Chemical Physics
2015 | Journal article
EID:

2-s2.0-84939833010

Contributors: Partovi-Azar, P.; Kühne, T.D.; Kaghazchi, P.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab Initio Molecular Dynamics Simulations

Journal of Physical Chemistry B
2015 | Journal article
EID:

2-s2.0-84938685761

Contributors: Kessler, J.; Elgabarty, H.; Spura, T.; Karhan, K.; Partovi-Azar, P.; Hassanali, A.A.; Kühne, T.D.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Electronic features induced by Stone-Wales defects in zigzag and chiral carbon nanotubes

Computational Materials Science
2013 | Journal article
EID:

2-s2.0-84879961175

Contributors: Partovi-Azar, P.; Panahian Jand, S.; Namiranian, A.; Rafii-Tabar, H.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Enhanced autoionization of water at phospholipid interfaces

Journal of Physical Chemistry C
2013 | Journal article
EID:

2-s2.0-84872417088

Contributors: Mashaghi, A.; Partovi-Azar, P.; Jadidi, T.; Anvari, M.; Jand, S.P.; Nafari, N.; Tabar, M.R.R.; Maass, P.; Bakker, H.J.; Bonn, M.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Hydration strongly affects the molecular and electronic structure of membrane phospholipids

Journal of Chemical Physics
2012 | Journal article
EID:

2-s2.0-84859241561

Contributors: Mashaghi, A.; Partovi-Azar, P.; Jadidi, T.; Nafari, N.; Maass, P.; Tabar, M.R.R.; Bonn, M.; Bakker, H.J.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Interfacial water facilitates energy transfer by inducing extended vibrations in membrane lipids

Journal of Physical Chemistry B
2012 | Journal article
EID:

2-s2.0-84861884886

Contributors: Mashaghi, A.; Partovi-Azar, P.; Jadidi, T.; Nafari, N.; Esfarjani, K.; Maass, P.; Tabar, M.R.R.; Bakker, H.J.; Bonn, M.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Stone-Wales defects can cause a metal-semiconductor transition in carbon nanotubes depending on their orientation

Journal of Physics Condensed Matter
2012 | Journal article
EID:

2-s2.0-84255182938

Contributors: Partovi-Azar, P.; Namiranian, A.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Interplay between geometrical structure and electronic properties in rippled free-standing graphene

Physical Review B - Condensed Matter and Materials Physics
2011 | Journal article
EID:

2-s2.0-79961090789

Contributors: Partovi-Azar, P.; Nafari, N.; Tabar, M.R.R.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

The effect of the orientation of the Stone-Wales defects on the bands structure of carbon nanotubes

Journal of Physics: Conference Series
2010 | Journal article
EID:

2-s2.0-78651111368

Contributors: Partovi-Azar, P.; Namiranian, A.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Nonlinear conductance reveals positions of carbon atoms in metallic single-wall carbon nanotubes

European Physical Journal B
2009 | Journal article
EID:

2-s2.0-70449368622

Contributors: Partovi-Azar, P.; Namiranian, A.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Nonlinear conductance in finite-length armchair single-wall carbon nanotubes with one single impurity

Journal of Physics Condensed Matter
2008 | Journal article
EID:

2-s2.0-42549119144

Contributors: Partovi-Azar, P.; Namiranian, A.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Nonlinear effect in conductance of a finite-length armchair single-wall carbon nanotube due to presence of a single impurity

Journal of Physics: Conference Series
2008 | Journal article
EID:

2-s2.0-65549143346

Contributors: Partovi-Azar, P.; Namiranian, A.
Source: Self-asserted source
Pouya Partovi-Azar via Scopus - Elsevier

Peer review (7 reviews for 5 publications/grants)

Review activity for ACS applied bio materials. (1)
Review activity for Advanced energy materials. (2)
Review activity for Chemical physics letters (2)
Review activity for ChemPhysChem. (1)
Review activity for Nature (1)