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Hydrogen-vacancy complexes can form in a material due to the exothermic binding of hydrogen atoms to vacancy sites. We explore the structure and electronic properties of hydrogen-vacancy complexes in delta-Pu using a density functional theory supercell app ...
The bond properties between concrete and steel reinforcement influence structural stiffness and deformation behavior as a result of tension stiffening. In specific cases, the load-bearing capacity of engineering structures depends on the deformation behavi ...
A synthetic approach featuring a key intramolecular oxidative coupling of a dianion for the formation of the C7–C16 bond was exploited aiming at the synthesis of strictamine. Treatment of substituted tetrahydrocarboline with LHMDS at –78 °C followed by iod ...
The design of efficient ligands remains a key challenge in drug discovery. In the quest for lead-like ligands for the FK506-binding protein 51 (FKBP51), we designed two new classes of bicyclic sulfonamides to probe the contribution of conformational energy ...
3d metal K-shell X-ray absorption spectra of perovskites with the composition La1-xCaxCoO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8), La1-xSrxCoO3-delta (x=0, 0.1, 0.2, 0.3, 0.4, 0.5) and La1-xSrxFeO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8) are compared on the bas ...
This thesis introduces original formalisms to achieve an accurate description of dispersion interactions within the framework of density functional theory. The presented research focuses on two specific objectives related to density functional approximatio ...
Triatomic transition-metal oxides in the "inserted dioxide" (O-M-O) structure represent one of the simplest examples of systems that undergo qualitative geometrical changes via subtle electronic-structure modulation. We consider here three transition-metal ...
needed. By an optimized patterning of the evaporated indium film and the lid, surface hermetic bonding on wafer level is reached without exceeding 140 °C in any step of the procedure. Different designs of the indium metallization and lid were tested to imp ...
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(Chemical Equation Presented) Less carbon: Following a biogenetic proposal, the unusual 6-5-6 carbon skeleton of C19 taiwaniaquinoids was obtained by an intramolecular benzilic acid rearrangement from a C20 precur-sor. A protecting-group-free total synthes ...
In a recent publication, Haestier [J. Appl. Cryst. (2009), 42, 798-809] has proposed a method to take care of the unit-cell-parameter uncertainties in the calculation of geometric quantities such as interatomic distances and bond angles by modifying the un ...
