Benchmarking semiempirical and DFT methods for the interaction of thiophene and diethyl sulfide molecules with a Ti(OH)4(H2O) cluster
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DOI: 10.1007/s00894-017-3392-y
Abstract: Semiempirical methods pm6 and pm7 as well as density functional theory functionals exchange LSDA, exchange-correlation PW91 and PBE, hybrid B3LYP1 and PBE0 were compared for energy and geometry of thiophene, diethyl sulfide (DES) molecules and… read more here.
Keywords: pbe0 31g; energy; thiophene diethyl; thiophene ... See more keywords
Degradation of diethyl sulfide vapors with manganese oxide catalysts supported on zeolite-13X: The influence of process parameters and mechanism in presence of ozone
Sign Up to like & getrecommendations! Published in 2017 at "Journal of environmental chemical engineering"
DOI: 10.1016/j.jece.2017.02.029
Abstract: Abstract Vapour phase catalytic degradation of diethyl sulfide (DES) (simulant of a potential chemical warfare agent: sulfur mustard) at higher concentration (∼1200 ppm) is carried out in a fixed bed flow reactor over Mn/zeolite-13X catalysts of… read more here.
Keywords: degradation; degradation diethyl; diethyl sulfide; zeolite 13x ... See more keywords