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Theoretical investigation of the oxygen bond dissociation energies in graphene oxide
(
Institute of Electrical and Electronics Engineers Inc.
, 2016 , Conference Paper)
The theoretical vibrational spectrum, oxygen bond dissociation energies (BDE), atomic charges and hydrogen bonding has been investigated using wB97XD/6-31g(d) method of calculation. The order of BDE for C-O comes in the ...
TDDFT Studies on sheet size-dependency of optoelectronic properties of 2d silicon
(
Institute of Electrical and Electronics Engineers Inc.
, 2019 , Conference Paper)
Silicene, a two-dimensional (2D) silicon nanosheet, has gained immense interest due to potential applications, better compatibility, and expected integration with current silicon (Si) technology. This work explores the ...