86 citations · 108 across the 6 of their papers we have counts for
6 papers
Theoretical calculation of finite-temperature X-ray absorption fine structure: application to sodium K-edge in NaCl
Philipp Hönicke, Yves Kayser, Pouya Partovi-Azar
We present a comprehensive computational framework for reproducing the full X-ray absorption fine structure (XAFS) through quantum-chemical simulations. The near-edge region is acc…
Experimental determination of the sodium K-shell atomic fundamental parameters for X-ray spectroscopy
Marie-Louis Venzke, Katja Frenzel, Philipp Hönicke
Reliable fundamental parameters are essential for accurate X-ray fluorescence analysis of sodium. This work presents updated experimental values with reliable uncertainties for sod…
Structure and Dynamics of the Instantaneous Water/Vapor Interface Revisited by Path-Integral and Ab-Initio Molecular Dynamics Simulations
Jan Kessler, Hossam Elgabarty, Thomas Spura +4
The structure and dynamics of the water/vapor interface is revisited by means of path-integral and second-generation Car-Parrinello ab-initio molecular dynamics simulations in conj…
Van der Waals forces from first principles for periodic systems: Application to graphene-water interactions
Pouya Partovi-Azar, T. D. Kühne
We extend the method of Silvestrelli [P. L. Silvestrelli, J. Chem. Phys. 139, 054106 (2013)] to approximate long-range van der Waals interactions at the density functional theory l…
Efficient "on-the-fly" calculation of Raman spectra from \textit{ab-initio} molecular dynamics: Application to hydrophobic/hydrophilic solutes in bulk water
Pouya Partovi-Azar, Thomas D. Kühne
We present a computational method to accurately calculate Raman spectra from first principles with an at least one order of magnitude higher efficiency. This scheme thus allows to…
Stone-Wales defects can cause a metal-semiconductor transition in carbon nanotubes depending on their orientation
P. Partovi-Azar, A. Namiranian
It has been shown that the two different orientations of Stone-Wales (SW) defects, i.e. longitudinal and circumferential SW defects, on carbon nanotubes (CNTs) result in two differ…