相关论文: High-Throughput Computation of Anharmonic Low-Freq…
This work addresses friction-induced modal interactions in jointed structures, and their effects on the passive mitigation of vibrations by means of friction damping. Under the condition of (nearly) commensurable natural frequencies, the…
Recent experimental evidence for collective protein vibrations in the terahertz (THz) domain indicates that energy in biomolecular systems can self-organize in an orderly manner, as anticipated by Fr\"ohlich's theory of condensates within a…
The rates of protein folding with photon absorption or emission and the cross section of photon -protein inelastic scattering are calculated from the quantum folding theory by use of standard field-theoretical method. All these protein…
Force distance curves (FCs) are among the most direct measurements performed in atomic force microscopy (AFM), yet their information content is often reduced by filtering and quasi-static interpretation. Here, enabled by a new…
Biomolecular thermodynamics and spectroscopy depend on relative conformer energies, local curvatures, and collective dipole fluctuations on the potential-energy surface. Conventional molecular mechanics force fields enable large-scale…
We performed molecular dynamics simulations to investigate the viscoelastic properties of aqueous protein solutions containing an antifreeze protein, a toxin protein, and bovine serum albumin. These simulations covered a temperature range…
Transport in a one-dimensional symmetric device can be activated by the combination of thermal noise and a bi-harmonic drive. For the study case of an overdamped Brownian particle diffusing on a periodic one-dimensional substrate, we…
We study the motion of strongly inelastic particles in a narrow vibrating tube using molecular dynamics simulation. At low frequency of the vibration, we observe qualitative changes of the motion, as the depth of the pile increases. The…
The ability to predict accurate thermodynamic and kinetic properties in biomolecular systems is of both scientific and practical utility. While both remain very difficult, predictions of kinetics are particularly difficult because rates, in…
Compressed sensing is a method that allows a significant reduction in the number of samples required for accurate measurements in many applications in experimental sciences and engineering. In this work, we show that compressed sensing can…
Existing algorithms for fitting the parameters of a sinusoid to noisy discrete time observations are not always successful due to initial value sensitivity and other issues. This paper demonstrates the techniques of FIR filtering, Fast…
The atomistic resolution recently achieved by ultrafast spectroscopies demands corresponding theoretical advances. Real-time time-dependent density-functional theory (RT-TDDFT) with Ehrenfest dynamics offers an optimal trade-off between…
We propose a new scheme of microwave frequency standards based on pulsed coherent optical information storage. Unlike the usual frequency reference where the Ramsey fringe is printed on the population of a certain state, we print the Ramsey…
Stochastic process exhibiting power-law slopes in the frequency domain are frequently well modeled by fractional Brownian motion (fBm). In particular, the spectral slope at high frequencies is associated with the degree of small-scale…
The acoustic vibrations of single monomers and dimers of gold nanoparticles were investigated by measuring for the first time their ultra-low frequency micro-Raman scattering. This experiment provides access not only to the frequency of the…
In this paper, we derive a series of exact analytical closed expressions to calculate the complex eigenfrequencies and the displacement for the corresponding eigenmodes of a viscoelastic (nano-)sphere in the presence of linear damping.…
We use a hybrid strategy to obtain anharmonic frequency shifts and lifetimes of phonon quasi-particles from first principles molecular dynamics simulations in modest size supercells. This approach is effective irrespective of crystal…
We propose an alternative formulation of the sensor method presented in [Phys. Rev. Lett 109, 183601 (2012)] for the calculation of frequency-filtered and time-resolved photon correlations. Our approach is based on an algebraic expansion of…
The detection of vibrational excitations of individual molecules on surfaces by scanning tunneling spectroscopy does not obey strict selection rules but rather propensity rules. The experimental verification of these is challenging because…
Accelerated molecular dynamics (MD) simulations are implemented to model the sliding process of AFM experiments at speeds close to those found in experiment. In this study the hyperdynamics method, originally devised to extend MD time…