Smruti Ranjan Sahoo

5 Questions 9 Answers 0 Followers

Questions related from Smruti Ranjan Sahoo

How to do band structure calculations for organic crystals using Quantum Espresso ?

Hi, everyone. I am trying to perform the band structure calculations for the organic crystals using quantum espresso. The first step (SCF job) is resulted with normal termination. But, there is...

10 November 2017 4,008 5 View

What should be better suitable functional/basis sets for optical properties calculation of the compounds with zinc atoms or any transition metals ?

Calculation in Gaussian 09 only. Some one please suggest. Thank You..

29 January 2017 5,897 8 View

How to calculate the anisotropic mobility of the charge transport for the organic semiconductors crystal ?

Basically, how to obtained the different projected hopping angles (theta) of the organic crystals. I have gone through different research articles (where few thetas are mentioned for specific...

25 October 2016 9,351 2 View

How to determine the short-circuit current, fill factor and efficieny theoretically for the organic molecules used for solar cell applicatios ?

basically about the theoretical approach for power conversion efficiency of the solar cells

27 May 2016 1,449 3 View

How to obtained the minimum inter molecular distance and angles between the molecules in crystallographic arrangement (crystal structures) ?

Suppose , I have the crystal structures for any molecules, then how to obtained the minimum inter molecular distance from crystal structures ?

17 May 2016 9,053 3 View