Particle-particle and quasiparticle random phase approximations: Connections to coupled cluster theory [PDF]
, 2013 We establish a formal connection between the particle-particle (pp) random phase approximation (RPA) and the ladder channel of the coupled cluster doubles (CCD) equations.
Bartlett R. J. +4 more
core +2 more sources
Pulse Discharging of Sodium-Oxygen Batteries to Enhance Cathode Utilization
Energies, 2020 Using sodium metal in sodium-oxygen batteries with aprotic electrolyte enables achieving a very high theoretical energy density. However, the promised values for energy density and capacity are not met in practical studies yet due to poor utilization of ...
Daniel Langsdorf +4 more
doaj +1 more source
Continuous flow synthesis of azobenzenes via Baeyer–Mills reaction
Beilstein Journal of Organic Chemistry, 2022 Azobenzene, as one of the most prominent molecular switches, is featured in many applications ranging from photopharmacology to information or energy storage.
Jan H. Griwatz +2 more
doaj +1 more source
On the identity of the last known stable radical in X-irradiated sucrose [PDF]
, 2017 Identification of radiation-induced radicals in relatively simple molecules is a prerequisite for the understanding of reaction pathways of the radiation chemistry of complex systems.
Callens, Freddy +4 more
core +1 more source
Exploring cocoa bean fermentation mechanisms by kinetic modelling
Royal Society Open Science, 2022 Compared with other fermentation processes in food industry, cocoa bean fermentation is uncontrolled and not standardized. A detailed mechanistic understanding can therefore be relevant for cocoa bean quality control.
Mauricio Moreno-Zambrano +2 more
doaj +1 more source
Synthetic and theoretical studies of novel ring closure and ring opening reactions [PDF]
, 2006 Ring closure and ring opening reactions are in many cases useful synthetic procedures in organic chemistry. They allow the preparation of complex molecules with high stereoselectivity and good yields. Mechanistic and theoretical studies have been carried
González Rosende, Mª Eugenia +1 more
core +1 more source
Bioinspired Surfaces Against Bacterial Infections
CHIMIA, 2013 Bioactive surfaces that can prevent bacterial infections are of great interest since device-related infections represent an emerging and major threat to our health-care system.
José Gomes +4 more
doaj +1 more source
On the prevalence of bridged macrocyclic pyrroloindolines formed in regiodivergent alkylations of tryptophan. [PDF]
, 2016 A Friedel-Crafts alkylation is described that efficiently transforms tryptophan-containing peptides into macrocycles of varying ring connectivity. Factors are surveyed that influence the distribution of regioisomers, with a focus on indole C3-alkylations
Curtin, Brice H +5 more
core +1 more source
CHIMIA, 2017 By taking inspiration from the fascinating biosynthetic machinery that creates aromatic polyketides, our group investigates analogous reactions catalyzed by small molecules. We are particularly captivated by the prospects of intramolecular aldol
Vincent C. Fäseke +4 more
doaj +1 more source
A user-friendly Matlab program and GUI for the pseudorotation analysis of saturated five-membered ring systems based on scalar coupling constants [PDF]
, 2008 Background: The advent of combinatorial chemistry has revived the interest in five-membered heterocyclic rings as scaffolds in pharmaceutical research. They are also the target of modifications in nucleic acid chemistry.
Hendrickx, Pieter, Martins, José
core +4 more sources