Published in Journal of Molecular Modeling
Platinum- and palladium-based catalysts are commonly used in hydrogenation reactions, but they present a great disadvantage of being quite expensive. In most cases, they can be substituted by cheaper alternative catalysts formed by transition metal carbides, such as molybdenum carbide (Mo2C). Among the reactions that can be catalyzed by Mo2C, hydro...
Published in Theoretical Chemistry Accounts
The reaction of toluene (T) with ·OH produces addition products as well as the benzyl radical (TR). TR can react with ·OH or O2 to produce oxygenated species, for many of which there is no experimental information available. We present here theoretically determined heats of formation (HFs) of 17 such species using the non-isodesmic reactions on the...
Ti) disorder is the second lowest defect energy process. Long-range diffusion of Li-ion is observed in the bc-plane with activation energy of 0.25 eV, inferring that Li ions move fast in this material. The most promising trivalent dopant at the Ti site is Co3+, which would create more Li interstitials in the lattice required for high capacity. The ...
Published in Journal of Molecular Modeling
On the basis of triphenylamine as an electron donor with attachment of two –COOH anchoring groups and dicyanovinyl as acceptor, ten dyes with D-π-A structures were designed to investigate the effects of different π-linker groups on the properties of the sensitizers, especially the influence of the π-linkers containing nitrogen cation (N+). The opti...
In this thesis we presented comprehensive studies on methane activation by binuclear Fe-oxo sites located in porous MOF and zeolite frameworks. Many of such studies have been previously performed, however the main focus was usually on the C-H bond activation of methane. Here we focused on the whole reaction mechanism including the activation of the...
Published in Journal of Nanoparticle Research
A device is proposed consisting of a bilayer zigzag graphene nanoribbon (ZGNR) in AB stacking and β edge alignment to detect the presence of simple molecules in its interlayer space. Interlayer molecule detection is accomplished through analysis of the I-V characteristics of the device. Ab initio simulation is performed by applying spin-unpolarized...
Published in Journal of Molecular Modeling
Cyanogenesis is an enzyme-promoted cleavage of β-cyanoglucosides; the release of hydrogen cyanide is believed to produce food poisoning by consumption of certain crops as Cassava (Manihot esculenta Crantz). The production of hydrogen cyanide by some disruption of the plant wall is related to the content of two β-cyanoglucosides (linamarin and lotau...
Spin crossover in transition metal complexes can be studied in great detail with computational chemistry. Over the years, the understanding has grown that the relative stability of high-spin (HS) versus low-spin (LS) states is a subtle balance of many factors that all need to be taken into account for a reliable description. Among the different con...
OOCH3 is smaller, but pyridoxamine can still scavenge them with moderate rate constants in aqueous media. Since reactive oxygen species are also involved in the formation of AGEs, these results highlight that the antioxidant capacity of pyridoxamine is also relevant to explain its inhibitory role on the glycation process.
N,N-Diisopropylferrocenecarboxamide can be enantioselectively deprotometalated by combining butyllithium with (‒)-sparteine in diethyl ether at low temperature. It is of interest to identify conditions that could allow substrates bearing more reactive functional groups (such as esters and ketones) to be similarly converted. We here report our effor...
