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Blowing bubbles: Hydrogen evolution by proton reduction with [(C5Me5)2Fe] occurs at a soft interface between water and 1,2-dichloroethane (DCE). The reaction proceeds by proton transfer assisted by [(C5Me5)2Fe] across the water–DCE interface with subsequen ...
Cobalt porphine (CoP) dissolved in the organic phase of a biphasic system is used to catalyze O2 reduction by an electron donor, ferrocene (Fc). Using voltammetry at the interface between two immiscible electrolyte solutions (ITIES), it is possible to driv ...
(2,6-Dichlorophenyl)trimethyl- and -triethylsilane exhibit untypical reactivity patterns toward strong bases. When treated at -100 DegC with lithium 2,2,6,6-tetramethylpiperidide, they give rise to two, with sec- or tert-butyllithium even three, different ...
We present a detailed study of proton dynamics in the hydrogen-bonded superprotonic conductor CsHSO(4) from first-principles molecular dynamics simulations, isolating the subtle interplay between the dynamics of the O-H chemical bonds, the O center dot cen ...
The present invention concerns an intermediate of the following formula I in which R 1 and R 2 represent independently of each other a C 1 -C 12 alkyl group, a (C 1 -C 12 alkoxy)carbonyl group, optionally substituted by one, two or three halogen atom, a (C ...
A one-dimensional (1-D) multi-component model accounting for hydrological transport inorganic equilibrium chemistry and microbial activity during kinetically controlled biodegradation in groundwater of compounds such as benzene, toluene, ethylbenzene and x ...
Hypothetical hydroxide and proton migration along the linear water chain in Aquaporin GlpF from Escherichia coli are studied by ab initio Car-Parrinello mol. dynamics simulations. It is found that the protein stabilizes a bipolar single file of water. The ...
MeCH:CHCH:CH(CH2)6CH2SiR1R2R3 [I; R1, R2 = C1-6 alkyl; R3 = C16 alkyl, Ph], useful as pesticides, are prepd. by treating trans,trans-8,10-dodecadien-1-ol (II) with ClSiR1R2R3 at 10-60 Deg in the presence of a proton acceptor. Thus, 18.2 g II, 17.5 mL Me3Si ...
Using 13C-chem. shifts as a probe for the electronic environment of carbon centers, triphenylphosphoniomethanide, the model case of a reactive phosphorus ylide, have much more zwitterion than PC double bond character. Triphenylphosphoniopropenide (tripheny ...
Ab initio mol. dynamics (AIMD) and combined Hybrid/AIMD simulations appear as promising candidates for an in situ modeling of enzymic reactions. In order to probe the capabilities of these methods for the characterization of enzymic processes we have chose ...
