The motion of molecules on solid surfaces is of interest for technological applications, but it is also a theoretical challenge. We study the deterministic and thermal diffusive dynamics of a dimer moving on a periodic substrate. The deterministic motion of the dimer displays strongly nonlinear features and chaotic behavior. The dimer thermal diffusive dynamics deviates from simple Arrhenius be...

A flexible scheme for decomposing the vibrational density of states in terms of the pair vibrational density of states is presented. This scheme provides the linkage between the site vibrational density of states and pair vibrational density of states so that vibrational modes, in particular, localized modes, can be conveniently examined in terms of the correlation between the vibration at a gi...

Thermal conductivity is an important property of oxide glasses, but its structural origins remain largely unknown. Here, we provide detailed modal information on thermal in a calcium aluminosilicate glass by relying recent advances lattice dynamics methods. We probe various features using molecular simulations densifying the at pressures up to 100 GPa and studying vibrational, mechanical, prope...

The donor/acceptor energy mismatch and vibrational coupling strength dependences of interionic vibrational energy transfer kinetics in electrolyte aqueous solutions were investigated with ultrafast multiple-dimensional vibrational spectroscopy. An analytical equation derived from the Fermi's Golden rule that correlates molecular structural parameters and vibrational energy transfer kinetics was...

This is the first study on the free vibrational behavior of sandwich panels with flexible core in the presence of smart sheets of oil which is capable of the excitation of magnetic field. In order to model the core, the improved high order theory of sandwich sheets was used by a polynomial with unknown coefficients first degree shear theory was used for the sheets. The derived equations based o...

We investigate the Cerium – isostructural phase transition by explicitly incorporating finite temperature mixing of the Ce nonmagnetic and magnetic states. Unique to our approach is the calculation of vibrational properties from phonon theory. The critical behavior of the transition is shown to be controlled by the configurational mixing entropy between the magnetic and nonmagnetic states. Our ...

In this article we use the perturbed matrix method and an extended molecular dynamics sampling of the carbon monoxide (CO) in the myoglobin distal pocket to characterize the CO vibrational spectrum and hence to relate its spectroscopic features with the atomic-molecular behavior. Results show the accuracy of the method employed and confirm the assignment of the spectroscopic B1 and B2 states pr...

We extend a semiclassical model of transfer reactions to the case in which one of the collision partners is a vibrational nucleus. The model is applied to oneand two-proton stripping reactions in the Cl + Mo system, for which a rapid transition from normal to anomalous slope in the two proton transfer reaction at energies around the Coulomb barrier is experimentally observed. This behavior is s...

A comprehensive lattice dynamical study is reported to emphasize the vibrational behavior of perfect/imperfect zinc-blende (zb) ZnSe, MnSe and Zn1-xMnxSe alloys. Low temperature far-infrared (FIR) reflectivity measurements performed on a series of molecular beam epitaxy grown Zn1-xMnxSe/GaAs (001) epilayers have a typical 'intermediate-phonon-mode' behavior. Besides perceiving ZnSe- and MnSe-li...