Computational study on the hydrolysis of halomethanes
Sign Up to like & getrecommendations! Published in 2018 at "Theoretical Chemistry Accounts"
DOI: 10.1007/s00214-018-2389-7
Abstract: The hydrolysis reactions of methane and halomethanes have been systematically investigated using density functional theory. These reactions may occur via a metathesis mechanism and a direct-elimination mechanism, metathesis being the predominant pathway with the formation… read more here.
Keywords: computational study; hydrolysis; study hydrolysis; h2o molecules ... See more keywords
Excellent sulfur and water resistance for CO oxidation on Pt single-atom-catalyst supported by defective graphene: The effect of vacancy type
Sign Up to like & getrecommendations! Published in 2021 at "Applied Surface Science"
DOI: 10.1016/j.apsusc.2021.150624
Abstract: Abstract The competitive adsorption of sulfur dioxide and water molecules will degrade the performance for CO oxidation catalyst in some processes such as automobile exhaust cleaning or Claus tail gas treatment. In order to study… read more here.
Keywords: water; h2o molecules; oxidation; catalyst ... See more keywords
Long structures of H2O molecules adsorbed on the V2O5(0 0 1) surface. A DFT + U study including van der Waals interactions
Sign Up to like & getrecommendations! Published in 2020 at "Chemical Physics Letters"
DOI: 10.1016/j.cplett.2020.137408
Abstract: Abstract Long structures of H2O molecules adsorbed along the valleys of the V2O5(0 0 1) surface have been identified and studied, using density functional theory including van der Waals interactions. Present research reveals that adsorption of H2O… read more here.
Keywords: v2o5 surface; surface; structures h2o; long structures ... See more keywords
Thermal Analysis of Hydrated Gold Cluster Cations in the Gas Phase
Sign Up to like & getrecommendations! Published in 2017 at "Journal of Physical Chemistry C"
DOI: 10.1021/acs.jpcc.7b04119
Abstract: The binding forms and desorption processes of H2O molecules bound in hydrated gold clusters, Aun(H2O)m+ (n = 2–8, m = 1–4), were investigated by gas-phase thermal analyses under chemical equilibrium conditions and by quantum chemical… read more here.
Keywords: h2o; gas phase; h2o molecules; hydrated gold ... See more keywords
A Computational Study of the Promiscuity of the SAM-Dependent Methyltransferase AtHTMT1
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.1c07327
Abstract: A two-pronged computational approach was taken to study the promiscuity of the SAM+-dependent methyl transferase AtHTMT1 from thale cress with several nucleophiles (Cl–, Br–, I–, NCO–, NCS–). First, enzyme-free methyl transfer reactions were studied with… read more here.
Keywords: study promiscuity; sam dependent; promiscuity sam; study ... See more keywords
Density Functional Calculation of H2O/CO2/CH4 for Oxygen-Containing Functional Groups in Coal Molecules
Sign Up to like & getrecommendations! Published in 2022 at "ACS Omega"
DOI: 10.1021/acsomega.2c01278
Abstract: To investigate the adsorption mechanism of H2O, CO2, and CH4 molecules on oxygen-containing functional groups (OFGs) in coal molecules, quantum chemical density functional theory (DFT) simulations were performed to study the partial density of states… read more here.
Keywords: co2 ch4; adsorption; h2o; h2o molecules ... See more keywords