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The prototypal hexacoordinate C (phC) mol., CB62- (D6h), can be annulated by inserting arenes, olefins, or other one or two atom bridging groups into a perimeter B-B bond. Two single-atom units also can bridge opposite CB6 edges. These strategies allow the ...
Many natural products of biological interest contain [6,5]- and [6,6]-spiroketal moieties that can adopt various configurations, benefiting or not from anomeric conformation stabilizing effects. The spiroketal fragments are often important for the biologic ...
We studied protons attached to bridging O atoms in the vicinity of the Si(100)-SiO2 interface through density-functional calculations for realistic interface models. These protons do not disrupt the bonding network except in the case of strained SiO bonds ...
The bond lengths and dynamics of intra- and intermol. hydrogen bonds in an RNA kissing complex have been characterized by detg. the NMR relaxation rates of various double- and triple-quantum coherences that involve an imino proton and two neighboring nitro ...
Space charge effects (so-called negative-mass instability) as the reason for electron energy spread developing in the region of the electron drift between the cathode and the cavity of a gyrotron are discussed. The quasioptical gyrotron working at third ha ...
The combination of time-dependent d. functional theory (TDDFT) for the description of excited states with a hybrid quantum mechanics/mol. mechanics (QM/MM) approach enables the study of photochem. processes in complex environments. Here, we present a short ...
A series of lanthanide adducts with different amounts of 1,10-phenanthroline, chloride ions, and water molecules in the inner and outer coordination spheres are investigated with the aim of relating the chemical bonding pattern in the crystals to the lumin ...
We investigate the interaction of Ti atoms with thin films made of 3,4,9,10 perylenetetracarboxylic dianhydride (PTCDA) molecules by means of self-consistent electronic structure calculations within a generalized gradient approximated density-functional th ...
The bond lengths and dynamics of intra- and intermol. hydrogen bonds in an RNA kissing complex have been characterized by detg. the NMR relaxation rates of various double- and triple-quantum coherences that involve an imino proton and two neighboring nitro ...
Indenyllithium reacts with dichlorobis(dimethylamino)diborane(4) with formation of bis(dimethylamino)bis(1-indenyl)-diborane(4) which rearranges on heating to the isomer bis(dimethylamino)bis(3-indenyl)diborane(4). The mixed isomer bis(dimethylamino)(1-ind ...
