Data for:  Molecular modeling and simulation of some efficient charge transfer materials using density functional theory.

Name: Data for: Molecular modeling and simulation of some efficient charge transfer materials using density functional theory.
Creator: Shamoon Ahmad Siddiqui
Published: 2019-12-09T04:31:11.838Z
Keywords: Computational Materials Science, Density Functional Theory, Organic Electronics, Quantum Chemical Calculations

Siddiqui, Shamoon Ahmad; Abdullah, Mohammad Margub

doi:10.17632/kp86gf6spb.1

Data for: Molecular modeling and simulation of some efficient charge transfer materials using density functional theory.

Published: 9 December 2019| Version 1 | DOI: 10.17632/kp86gf6spb.1

Contributors:

Shamoon Ahmad Siddiqui, Mohammad Margub Abdullah

Description

These are the output files for the three molecular systems namely, Tetracyanoquinodimethane (TCNQ)-σ-Pentacene, Tetracyanoquinodimethane (TCNQ)-σ-Coronene and Tetracyanoquinodimethane (TCNQ)-σ-Diphenylpentacene modeled in this study.

Data for: Molecular modeling and simulation of some efficient charge transfer materials using density functional theory.

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