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Materials Science-Poland
Volume 38 (2020): Issue 3 (September 2020)
Open Access
Density functional theory calculations and Hirshfeld surface analysis of propyl-para-hydroxybenzoate (PHB) for optoelectronic application
V. Mohankumar
V. Mohankumar
,
N. Karunagaran
N. Karunagaran
,
M. Senthil Pandian
M. Senthil Pandian
and
P. Ramasamy
P. Ramasamy
| Dec 12, 2020
Materials Science-Poland
Volume 38 (2020): Issue 3 (September 2020)
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Published Online:
Dec 12, 2020
Page range:
386 - 393
Received:
Dec 14, 2017
Accepted:
Apr 23, 2019
DOI:
https://doi.org/10.2478/msp-2020-0046
Keywords
Density Functional Theory
,
HOMO-LUMO
,
NLO
,
Hirshfeld surface
© 2020 V. Mohankumar et al., published by Sciendo
This work is licensed under the Creative Commons Attribution-NonCommercial-NoDerivatives 4.0 International License.