Related papers: Vibrational dynamics of solid poly(ethylene oxide)
The accurate calculation of excited state properties of interacting electrons in the condensed phase is an immense challenge in computational physics. Here, we use state-of-the-art equation-of-motion coupled-cluster theory with single and…
The density of vibrational states $g(\omega)$ of an amorphous system is studied by using the random-matrix theory. Taking into account the most important correlations between elements of the random matrix of the system, equations for the…
Clusters of polycyclic aromatic hydrocarbon (PAH) molecules are modelled using explicit all-atom potentials using a rigid body approximation. The PAH's considered range from pyrene (C10H8) to circumcoronene (C54H18), and clusters containing…
We present molecular dynamics simulations on the slow dynamics of a mixture of big and small soft-spheres with a large size disparity. Dynamics are investigated in a broad range of temperature and mixture composition. As a consequence of…
The structural and magnetic properties of ultrathin FeO(111) films on Pt(111) with thicknesses from 1 to 16 monolayers (ML) were studied using the nuclear inelastic scattering (NIS) of synchrotron radiation. Distinct evolution of…
Dynamics of regio-regulated Poly(4-methylthiazole-2,5-diyl) [HH-P4MeTz] was inves tigated by solid-state 1H, 2D, 13C NMR spectroscopies, and differential scanning calorimetry(DSC) measurements. DSC, 2D quadrupolar echo NMR, 13C…
For localized and oriented vibrationally excited molecules, the one-body probability density of the nuclei (one-nucleus density) is studied. Like the familiar and widely used one-electron density that represents the probability of finding…
By means of tree-dimensional contact dynamics simulations, we analyze the vibrational dynamics of a confined granular layer in response to harmonic forcing. The sample is composed of polyedric grains with a shape derived from digitalized…
Electron coupling to intra- and inter-molecular vibrational modes is investigated in models appropriate to single crystal organic semiconductors, such as oligoacenes. Focus is on spectral and transport properties of these systems beyond…
This letter demonstrates the formation of vibro-polaritonic states by strong coupling gaseous nitrous oxide molecules at room temperature. The ro-vibrational features of the molecule is utilized to understand the nature of the strong…
We study numerically the phases and dynamics of a dense collection of self-propelled particles with soft repulsive interactions in two dimensions. The model is motivated by recent in vitro experiments on confluent monolayers of migratory…
Many types of mammalian cells exert active contractile forces and mechanically deform their elastic substrate, to accomplish biological functions such as cell migration. These substrate deformations provide a mechanism by which cells can…
A general theory of electronic excitations in aggregates of molecules coupled to intramolecular vibrations and the harmonic environment is developed for simulation of the third-order nonlinear spectroscopy signals. The model is applied in…
We study the vibrational and electronic properties of (x)Na$_2$S-(1-x)GeS$_2$ glasses through DFT-based molecular dynamics simulations, at different sodium concentrations ($0<x<0.5$). We compute the vibrational density of states for the…
Homogeneous nucleation process of polyethylene (PE) is studied with full-atom molecular dynamic simulation. To account the complex shape with low symmetry and the peculiar intra-chain conformational order of polymer, we introduce a shape…
We investigate the influence of a non-ionic surfactant like polymer on phospholipid vesicles. Our results from cryogenic transmission electron microscopy (cryo-TEM), dynamic light scattering (DLS), small angle neutron and X-ray scattering…
Low-lying collective excitations in even-even vibrational and transitional nuclei may be described semi-classically as quadrupole running waves on the surface of the nucleus ("tidal waves"), and the observed vibrational-rotational behavior…
We use large scale molecular dynamics (MD) simulations to determine the tensile yield mechanism of orthorhombic polyethylene (PE) crystals with finite chains spanning $10^2-10^4$ carbons in length. We find the yield stress $\sigma_y$…
We poorly understand the properties of amorphous systems at small length scales, where a continuous elastic description breaks down. This is apparent when one considers their vibrational and transport properties, or the way forces propagate…
Low-energy vibrational excitations associated with the fluctuation of quadrupole deformed shapes are discussed within the frame of state-of-the-art Configuration Interaction calculations, actually performed via the Quasi-particle Vacua…