It has been discovered that several very different surfaces exhibit a common property: unusually large vibration amplitudes of the outermost atoms, well beyond the enhancement normally expected at typical clean surfaces. These special surfaces are: ice H2O(0001), α-Al2O3(0001), α-Ga(010) and Si(111)-(2x1). The root-mean-square vibration amplitudes in these surfaces are at least double the bulk ...

The surface-enhanced Raman scattering (SERS) spectra of thioanisole are experimentally investigated in an electrochemical environment in this study. Two Raman peaks, which depend strongly not only on electric potential but also on the local surface plasmon resonances (LSPR), have been observed. Theoretical calculations reveal that thioanisole is first dissociated from thiophenol via the S-CH3 b...

We have performed a series of 10 ns Molecular Dynamics simulations of the sodium octanoate micelle in aqueous solution in the constant NpT ensemble, at p = 1 bar and T = 300 K. Two molecular topologies were studied, one with all internal degrees of freedom and the other constraining bond stretching and angle bending degrees of freedom. Two Lennard-Jones parameters for sodium ions, namely the OP...

The second paper of the series discusses the effect of thermal noise on the stretching vibrational dynamics of symmetric triatomic ABA molecules. In particular, noise-induced transitions between symmetric and antisymmetric normal-mode vibrations are discussed, in the context of symmetry breaking of vibrational dynamics. The statistics of symmetry breaking transitions and the average lifetimes o...

Strong field-induced dissociation by intense mid-infrared pulses was investigated in bromofluoroform monocation (CF3Br(+)) and iodobenzene dication (C6H5I(2+)) using ab initio molecular dynamics calculations. In both systems, bond -selective dissociation was achieved using appropriate laser polarizations and wavelengths. For CF3Br(+), energetically disfavored fluorine elimination was strongly e...

[Purpose] The aim of this study was to examine whether plantar flexor static stretching and dynamic stretching using an Aero-Step results in changes in foot pressure during gait in healthy adults. [Subjects] Eighteen normal adults were randomly allocated to either a dynamic stretching using an Aero-Step group (DSUAS) group (n = 8) or a static stretching (SS) group (n = 10). [Methods] The DSUAS ...

In this discussion, we show that a static definition of a 'bond' is not viable by looking at a few examples for both inter- and intra-molecular hydrogen bonding. This follows from our earlier work (Goswami and Arunan, Phys. Chem. Chem. Phys. 2009, 11, 8974) which showed a practical way to differentiate 'hydrogen bonding' from 'van der Waals interaction'. We report results from ab initio and ato...

Conical intersection seam comprised of crossing surfaces of two lowest excited states of dimethyl sulfide (DMS) has been directly accessed by the one-photon excitation from the ground equilibrium state. Since the S-C bond rupture takes place promptly, the molecular structure on the excited state effectively belongs to C(S) symmetry. Namely, excited states of 1(1)B1 and 1(1)A2 in C(2)V become 1(...