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The linking of atomistic simulations of stress-driven processes to experimentally observed mechanical behavior via the computation of activation energy barriers is a topic of intense current research. Using dislocation nucleation from a crack tip as the re ...
The rates of intramolecular proton transfer are calculated on a full-dimensional reactive electronic potential energy surface that incorporates high-level ab initio calculations along the reaction path and by using classical transition state theory, path-i ...
The protein farnesyltransferase (FTase) is a Zn2+-metalloenzyme that catalyzes the farnesylation reaction, i.e., the transfer of the 15-carbon atom farnesyl group from farnesyl diphosphate (FPP) to a specific cysteine of protein substrates. Oncogenic Ras p ...
The potential energy surfaces of the desulfinylation of prop-2-enesulfinic acid (13) in CH2Cl2 solution at -15 degrees C have been explored by quantum calculations and analyzed with kinetic data obtained for the reaction in absence or presence of additives ...
The influence of thermal curing on the evolution of the material properties and the UHPFRC behaviour was investigated. Tests results showed a beneficial effect of a high temperature curing on the early age material properties due to the thermo-activation e ...
The accurate estimation of reactor physics parameters related to the presence of cruciform absorber blades in boiling water reactors (BWRs) is important for safety assessment and for achieving flexible operation during the cycle. Characteristics that are a ...
Radial distributions of the total fission rate and the238U- capture-to-total-fission (C 8/F tot) ratio were measured in SVEA-96+ and SVEA-96 Optimal assemblies during the LWR-PROTEUS program. Fission rates predicted using MCNPX with JEFF-3.1 cross sections ...
We present here a computational study of reactions at a model complex of the SyrB2 enzyme active site. SyrB2, which chlorinates L-threonine in the syringomycin biosynthetic pathway, belongs to a recently discovered class of alpha-ketoglutarate (alpha KG), ...
Femtosecond fluorescence up-conversion, UV-Vis and IR transient absorption spectroscopy are used to study the photo-isomerization dynamics of a new type of zwitterionic photoswitch based on a N-alkylated indanylidene pyrroline Schiff base framework (ZW-NAI ...
We demonstrate the suitability of the Ag/Pt(111) strain-relief pattern as efficient template for controlling the formation of well defined heteromolecular nanostructures. Two different species of molecular building blocks with complementary end-group funct ...