It is shown that electron-phonon interaction provides a natural explanation for the unusual band dispersion of the metallic surface states at the Si(111)-(7 x 7) surface. Angle-resolved photoemission reveals a discontinuity of the adatom band at a binding energy close to the dominant surface phonon mode at h(omega0) = 70 meV. This mode has been assigned to adatom vibrations by molecular dynamic...

In this paper we describe in detail a general and efficient methodology, based on the perturbed matrix method and molecular dynamics simulations, to model UV-Vis absorption and emission spectra including vibrational and conformational effects. The basic approximation used is to consider all the chromophore atomic coordinates as semiclassical degrees of freedom, hence allowing the calculation of...

The vibration-mediated Kondo effect attracted considerable theoretical interest during the last decade. However, due to lack of extensive experimental demonstrations, the fine details of the phenomenon were not addressed. Here, we analyze the evolution of vibration-mediated Kondo effect in molecular junctions during mechanical stretching. The described analysis reveals the different contributio...

Coupling vibrational transitions to resonant optical modes creates vibrational polaritons shifted from the uncoupled molecular resonances and provides a convenient way to modify the energetics of molecular vibrations. This approach is a viable method to explore controlling chemical reactivity. In this work, we report pump-probe infrared spectroscopy of the cavity-coupled C-O stretching band of ...

We demonstrate that doubly-resonant coherent anti-Stokes Raman scattering can provide enhanced and highly specific contrast for molecules containing unique Raman-active small molecular groups. This combination provides contrast for molecules that can otherwise be difficult to discriminate by Raman spectroscopy. Here, human monocytes were incubated with either deuterated oleic acid or 17-octadec...

Non-equilibrium molecular dynamics (NEMD) simulations of energy transfer from vibrationally excited CO(2) to CCl(4) and CH(2)Cl(2) solvent molecules are performed to identify the efficiency of different energy pathways into the solvent bath. Studying in detail the work performed by the vibrationally excited solute on the different solvent degrees of freedom, it is shown that vibration-to-vibrat...

Several investigations have correlated the shape of the molecular vibrational potential surface with the properties of the relaxation of the molecular electronic charge distribution on vibration [l, 21. In this communication we look at the contribution tc the intensity of i&a-red absorption bands from this source by calculating that part of the dipole moment due to the relaxation of the electro...

We perform 2D Molecular Dynamics simulations of sheared granular layers in the presence of applied vibration. A primary goal is to understand the physics of dynamic earthquake triggering. We adopt a mesoscopic measure of non-affine deformation for characterizing the granular dynamics during slip without or with applied vibration. Our results show that the onset of non-affine strains correlates ...

Random telegraph noise in the electric current produced by shot noise is predicted for an array of movable colloid particles by Monte Carlo and molecular dynamics calculations. The electron transport is attributed to the shuttle mechanism where moving colloid particles carry charges. The colloid-particle motion induced by the source-drain voltage shows periodic and/or quasiperiodic vibrations, ...