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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 ...
Application of DFT in iron sulfide scale removal from oil and gas wells
(
European Association of Geoscientists and Engineers, EAGE
, 2019 , Conference Paper)
Scale formation including those formed by iron sulfides have been a major hassle in the upstream sector of the oil and gas industry for many decades. Iron Sulfide scales including pyrite (FeS2) and troilite (FeS) often ...