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1

Evidence for the existence of Li 2 S 2 clusters in lithium–sulfur batteries: ab initio Raman spectroscopy simulation

Partovi-Azar, Pouya, Kühne, Thomas D., Kaghazchi, Payam

Journal:

Physical Chemistry Chemical Physics

Année:

2015

Langue:

english

Fichier:

PDF, 2.27 MB

english, 2015

2

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

Partovi-Azar, Pouya, Berg, Matthias, Sanna, Simone, Kühne, Thomas D.

Journal:

International Journal of Quantum Chemistry

Année:

2016

Langue:

english

Fichier:

PDF, 425 KB

english, 2016

3

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

Partovi-Azar, Pouya, Namiranian, Afshin

Journal:

Journal of Physics Condensed Matter

Année:

2008

Langue:

english

Fichier:

PDF, 296 KB

english, 2008

4

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

Kessler, Jan, Elgabarty, Hossam, Spura, Thomas, Karhan, Kristof, Partovi-Azar, Pouya, Hassanali, Ali A., Kühne, Thomas D.

Journal:

Journal of Physical Chemistry B

Année:

2015

Langue:

english

Fichier:

PDF, 2.40 MB

english, 2015

5

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

Partovi-Azar, Pouya, Kühne, Thomas D.

Journal:

Journal of Computational Chemistry

Année:

2015

Langue:

english

Fichier:

PDF, 489 KB

english, 2015

6

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

Partovi-Azar, Pouya, Kühne, Thomas D.

Journal:

physica status solidi (b)

Année:

2016

Langue:

english

Fichier:

PDF, 412 KB

english, 2016

7

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

Partovi-Azar, Pouya, Kaghazchi, Payam

Journal:

Journal of Computational Chemistry

Année:

2017

Langue:

english

Fichier:

PDF, 649 KB

english, 2017

8

Mechanism for the stable performance of sulfur-copolymer cathode in lithium–sulfur battery studied by solid-state NMR spectroscopy

Hoefling, Alexander, Nguyen, Dan Thien, Partovi-Azar, Pouya, Sebastiani, Daniel, Theato, Patrick, Song, Seung-Wan, Lee, Young Joo

Journal:

Chemistry of Materials

Année:

2018

Langue:

english

Fichier:

PDF, 1.74 MB

english, 2018

9

Optoelectronic Properties of Diamondoid-DNA Complexes

Sarap, Chandra Shekar, Partovi-Azar, Pouya, Fyta, Maria

Journal:

ACS Applied Bio Materials

Année:

2018

Langue:

english

Fichier:

PDF, 4.49 MB

english, 2018

10

Mechanism of Li cation hopping between tetragonal thiophene cages

Partovi-Azar, Pouya, Sebastiani, Daniel

Journal:

Batteries & Supercaps

Année:

2019

Langue:

english

Fichier:

PDF, 2.69 MB

english, 2019

11

Enhancing the optical detection of mutants from healthy DNA with diamondoids

Sarap, Chandra Shekar, Partovi-Azar, Pouya, Fyta, Maria

Journal:

Journal of Materials Chemistry B

Année:

2019

Langue:

english

Fichier:

PDF, 4.00 MB

english, 2019

12

In silico complexes of amino‐acids and diamondoids

Partovi-Azar, Pouya, Sarap, Chandra Shekar, Fyta, Maria

Journal:

Année:

2019

Langue:

english

Fichier:

PDF, 3.91 MB

english, 2019