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The induced dipole moment of a water molecule close to a point charge (with the radius of Na + or Be 2+) is computed with the three main methods to implement molecular polarization (point dipoles, fluctuating charges and shell model). The results are compared with high level ab initio calculations and studied as a function of the charge-molecule distance(More)
The transition to spatial-temporal complexity exhibited by spiral waves under the effect of gravitational field in the Belousov-Zhabotinsky reaction is numerically studied on the basis of spiral tip dynamics. Successive transformations in tip trajectories are characterized as a function of the hydrodynamical parameter and attributed to a(More)
The local hydrogen-bonding structure and dynamics of liquid water have been investigated using the Car-Parrinello molecular dynamics simulation technique. The radial distribution functions and coordination numbers around water molecules have been found to be strongly dependent on the number of hydrogen bonds formed by each molecule, revealing also the(More)
The infrared spectroscopy of molecules, complexes, and molecular aggregates dissolved in superfluid helium clusters, commonly called HElium NanoDroplet Isolation (HENDI) spectroscopy, is an established, powerful experimental technique for extracting high resolution ro-vibrational spectra at ultra-low temperatures. Realistic quantum simulations of such(More)
Acid dissociation and the subsequent solvation of the charged fragments at ultracold temperatures in nanoenvironments, as distinct from ambient bulk water, are relevant to atmospheric and interstellar chemistry but remain poorly understood. Here we report the experimental observation of a nanoscopic aqueous droplet of acid formed within a superfluid helium(More)
It is shown that, for a tightly bound ion-solvation shell complex, the mean square displacement for solvation molecules is characterized by a long lasting transitory. This initial portion is related to the rotational relaxation of the complex and can reach up to several hundred picoseconds for a representative example such as the Mg(2+) ion in water. As the(More)
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