Modern computational approaches for quantifying inter- and intramolecular interactions
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This thesis is concerned with supramolecular architectures assembled at metal surfaces. The investigations pursued two objectives. On the one hand, the focus was placed on the fabrication of low-dimensional surface-supported network structures by applying ...
The role of long range dispersion forces plays a significant role in the adsorption of weakly chemisorbed molecules, as demonstrated by our first-principles calculations with the van der Waals density functional (vdW-DF) applied to the model system salicyl ...
The functionality of conjugated polymer systems often relies on oxidations or reductions, in most cases mediated by the presence of counterions. The effect that the common counterion hexafluorophosphate (PF6-) has on the intermolecular interactions between ...
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 ...
We present a study of atom-wall interactions in non-relativistic quantum electrodynamics by functional integral methods. The Feynman-Kac path integral representation is generalized when the particle interacts with a radiation field, providing an additional ...
We study the system of two quantum dots lying on the central plane of a planar semiconductor microcavity. By solving the full Maxwell problem, we demonstrate that the rate of resonant excitation transfer between the two dots decays as d(-12) as a function ...
A series of trans-platinum(IV) complexes with functionalized aromatic carboxylate ligands, cis,cis,trans-Pt(NH3)2Cl2(CO2C6H4R)2 (R = H (3), p-vinyl (4), p-methoxy (5), p-iodo (6), ...
Taking a a turn. Short tripeptides that form stable ß turns in water are remarkably stable against chemical and thermal degradation. Terminal cation-π interactions lead to stabilization of these turns that are formed independently of sequence. ...
The trinuclear arene-ruthenium cluster cation, Ru3H3(O)(C10H14)2(C14H16O4), has been synthesized and crystallized as the tetrafluoroborate (BF4-) salt. The cations form, along the b axis, infinite one-dimensional chains through pi-stacking interaction ...
Energies of alkanes computed with many popular and even newer density functionals are flawed by systematic errors, which become considerable with larger molecules. The same energies, however, are well described by post-Hartree-Fock methods. Similar DFT sho ...