Related papers: Probing vibrational energy relaxation in proteins …
We investigate the collective response function and the energy-weighted sums m_k for isovector mode in hot nuclei. The approach is based on the collisional kinetic theory and takes into consideration the temperature and the relaxation…
Methods for reconstructing the spectral density of a vibrational environment from experimental data can yield key insights into the impact of the environment on molecular function. Although such experimental methods exist, they generally…
How atoms and electrons in a molecule move during a chemical reaction and how rapidly energy is transferred to or from the surroundings can be studied with flashes of laser light. However, despite prolonged efforts to develop various…
Hybrid ion-atom systems provide an excellent platform for studies of state-resolved quantum chemistry at low temperatures, where quantum effects may be prevalent. Here we study theoretically the process of vibrational relaxation of an…
Electronic absorption spectrum of beta-carotene (b-Car) is studied using quantum chemistry and quantum dynamics simulations. Vibrational normal modes were computed in optimized geometries of the electronic ground state S0 and the optically…
We have extended our experimentally constrained molecular relaxation technique (P. Biswas {\it et al}, Phys. Rev. B {\bf 71} 54204 (2005)) to hydrogenated amorphous silicon: a 540-atom model with 7.4 % hydrogen and a 611-atom model with 22…
We present a study on the near equilibrium dynamics of two small proteins in the family of truncated hemoglobins, developed under the framework of a Gaussian network approach. Effective beta carbon atoms are taken into account besides…
We introduce a general approach for the simulation of quantum vibrational states of (symmetric and asymmetric) double-well potentials in molecules and materials for thermodynamic and spectroscopic applications. The method involves solving…
This work studies the approximation of plane problems concerning transversely isotropic elasticity, using a low-order Virtual Element Method (VEM), with a focus on near-incompressibility and near-inextensibility. Additionally, both…
The virtual element method (VEM) allows discretization of the problem domain with polygons in 2D. The polygons can have an arbitrary number of sides and can be concave or convex. These features, among others, are attractive for meshing…
In this paper, we propose a robust low-order stabilization-free virtual element method on quadrilateral meshes for linear elasticity that is based on the stress-hybrid principle. We refer to this approach as the Stress-Hybrid Virtual…
The numerical approximation of 2D elasticity problems is considered, in the framework of the small strain theory and in connection with the mixed Hellinger-Reissner variational formulation. A low-order Virtual Element Method (VEM) with…
We study the spectrum of vibrational modes in metal nanoparticles with a dielectric core. Vibrational modes are excited by the rapid heating of the particle lattice that takes place after laser excitation, and can be monitored by means of…
In this work, we combine conventional linear response time-domain THz spectroscopy with non-linear THz-pump THz-probe techniques to study metallic strained thin films of $\mathrm{Ca}_2\mathrm{RuO}_4$, which undergo a transition into a…
We present a computational method and apply it to study phonon relaxation in face-centered cubic (fcc) nickel (Ni). The phonons are excited beyond their thermal equilibrium population, and the relaxation behavior is analyzed as a function…
The time evolution of the Wigner distribution function for a single-particle excitation in a Fermi system was studied within the framework of the diffusion approximation of kinetic theory by numerically solving a nonlinear diffusion…
Non-equilibrium vibrational dissociation of CO$_2$ at low translational-rotational temperatures $T$ is investigated computationally for conditions of microwave induced plasmas. Semi-analytic treatment of vibrational relaxation in CO$_2$ in…
Experimental investigation as well as theoretical calculations, of the Fe-partial phonon density-of-states (DOS) for nominally Fe_52.5Cr_47.5 alloy having (a) alpha- and (b) sigma-phase structure were carried out. The former at sector 3-ID…
Vibrational spectra and normal modes of mechanically stable particle packings in three dimensions are analyzed over a range of compressions, from near the jamming transition, where the packings lose their rigidity, to far above it. At high…
Nonstoichiometric ceria(CeO$_{2-\delta}$) is a candidate reaction medium to facilitate two step water splitting cycles and generate hydrogen. Improving upon its thermodynamic suitability through doping requires an understanding of its…