Helical electronic transitions of spiroconjugated molecules
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Tuning of effective band gaps at insulator surfaces by adsorbed molecules is of fundamental interest but also technologically relevant for contact charging induced by adsorbed molecules like hydroxybenzoic acids. Our studies by density functional theory of ...
Isostructural clusters exhibit contrasting magnetic properties when the no. of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. Oh B6H62- is diatropic, whereas Oh Si62- is paratropic) or for those with different substitu ...
Individual MO (MO) contributions to the magnetic shielding of atoms as well as to the nucleus-independent chem. shifts (NICS) of arom. compds. can be computed by the widely used gauge-including AO (GIAO) method. Detailed analyses of magnetic shielding MO-N ...
The first quant. evidence for the viability of three-dimensional arom. clusters involving d-orbitals in pseudo-octahedral coinage metal cages M6Lie2 (M = Cu, Tag, Au) as well as in tetrahedral coinage metal cages M'4Li4 (M' = Cu, Ag) was obtained computati ...
The present invention exploits the impact ionization induced by drain voltage increase and the onset of a bipolar parasitic in an Omega-gate field effect metal oxide insulator transistor (called PI-MOS), in order to obtain a memory effect and abrupt curren ...
Isoelectronic clusters with the same basic cage structures may exhibit surprisingly different magnetic properties. For instance, nucleus-independent chem. shift (NICS) values, computed at cluster centers, may range considerably in magnitude and even change ...
The nature of the bonding in ethylene and h2-P4 complexes, M(C2H4)2+ and M(h2-P4)2+, of group 11 metal cations (M = Cu, Ag, Au) has been explored by d. functional calcns. On the basis of the evaluation of symmetry orbitals, the contributions from the inter ...
In this work we apply in a systematic way our multi-determinantal model to calculate the fine structure of the whole atomic multiplet manifold. The key feature of this approach is the explicit treatment of near-degeneracy correlation using ad hoc configura ...
Theoretical simulations are particularly well suited to investigate, at a molecular level, direct and indirect effects of ionising radiations in DNA, as in the particular case of irradiation by swift heavy ions such as those used in hadron therapy. In the ...
The early stages of the Coulomb explosion of a doubly ionized water molecule immersed in liquid water are investigated with time-dependent density functional theory molecular dynamics (TD-DFT MD) simulations. Our aim is to verify that the double ionization ...
