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Classical molecular dynamics simulations with a force field adapted to the family of Gd3+ polyaminocarboxylate complexes have been successfully applied on two macrocyclic ([Gd(DOTA)(H2O)]- and [Gd(DO3A)(H2O)2]) and two acyclic ([Gd(DTPA)(H2O)]2- and [Gd(EG ...
The dihedral angle shown by intergranular lead inclusions in Cu-1 wt.% Pb alloys is measured varying the purity of the metal and the temperature. Several measurement methods are used and compared, namely classical two-dimensional (2D) methods based on meta ...
The title compound, C5H10N2S5, was unintentionally obtained as the product of an attempted synthesis of a methyl-carbamodithioic acid using methylamine and carbon disulfide. In the molecule, two dithiocarbamate groups are bridged by a -CH2S- unit. The C-S- ...
A new method has been developed to obtain dynamic and structural information about peptide planes in proteins by a combination of measurements of weak short-range cross-correlation rates R(HNN/NC') that are due to concerted fluctuations of the HN-N and N-C ...
The structure of room-temperature ZrP2O7 is shown to be orthorhombic by a combination of high-resolution synchrotron powder diffraction and single-crystal synchrotron diffraction data. Small nontwinned single crystals were obtained by synthesizing the comp ...
A new expt. allows the identification of residues that feature slow conformational exchange in macromols. Rotations about dihedral angles that are slower than the global correlation time tc cause a modulation of the isotropic chem. shifts of the nuclei. If ...
This study addresses the design of riprap aprons as a scour countermeasure near abutments under clear-water conditions. It deals with the lateral extent of riprap aprons and the geometry of the scour hole prevailing at the apron edge. The study applies to ...
The principal components and orientations of the chem. shift anisotropy (CSA) tensors of the carbonyl (C'), nitrogen (N), and amide proton (HN) nuclei of 64 distinct amide bonds in human ubiquitin have been detd. in isotropic soln. by a set of 14 complemen ...
Prepn. of the title compd. (I) from starting materials CI4 and AgAl{OC(CF3)3}4 was performed with the complete exclusion of light and with carefully purified diiodine-free CI4, since CI4 decomps. within minutes in soln. in light with formation of I2 ...
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 ...