相关论文: High-Throughput Computation of Anharmonic Low-Freq…
Relative out of plane displacements of the constituent layers of two dimensional materials gives rise to unique low frequency breathing modes. By computing the height-height correlation functions in momentum space, we show that, the layer…
Analyzing time series in the frequency domain enables the development of powerful tools for investigating the second-order characteristics of multivariate processes. Parameters like the spectral density matrix and its inverse, the coherence…
Unveiling and controlling the coherent evolution of low energy states is a key to attain light driven new functionalities of materials. Here we investigate the coherent evolution of non-equilibrium photon-phonon Raman interactions in the…
High-throughput approaches for producing approximate vibrational spectral data for molecules of astrochemistry interest rely on scaled harmonic frequency calculations. However, level of theory and basis set pair recommendations for these…
The combination of low temperature and low vibration levels is key for ultrasensitive sensing applications such as scanning probe microscopy, large-mass quantum mechanics, and gravitational wave detection. Unfortunately, closed-cycle…
Vibrational motions in electronically excited states can be observed by either time and frequency resolved infrared absorption or by off resonant stimulated Raman techniques. Multipoint correlation function expressions are derived for both…
We investigate a simple forced harmonic oscillator with a natural frequency varying with time. It is shown that the time evolution of such a system can be written in a simplified form with Fresnel integrals, as long as the variation of the…
We have observed multi-photon resonances in a system with a spin 3/2 irradiated simultaneously by a multiple pulse radiofrequency sequence and a low frequency field swept in the range 0-80 kHz. The used excitation scheme allowed us to…
Nonlinear thermoelastic systems play a crucial role in understanding thermal conductivity, stresses, elasticity, and temperature interactions. This research focuses on finding solutions to these systems in their fractional forms, which is a…
Hydrogenated amorphous silicon (a-Si:H) has garnered considerable attention in the semiconductor industry, particularly for its use in solar cells and passivation layers for high performance silicon solar cells, owing to its exceptional…
The paper discusses the relationships between electrical and affine differential geometry quantities, establishing a link between frequency and time derivatives of voltage, through the utilization of affine geometric invariants. Based on…
We show that the efficient excitation energy transfer in the Fenna-Matthews-Olson molecular aggregate under realistic physiological conditions is fueled by underdamped vibrations of the embedding proteins. For this, we present numerically…
Multiple time scale molecular dynamics enhances computational efficiency by updating slow motions less frequently than fast motions. However, in practice the largest outer time step possible is limited not by the physical forces but by…
Using analytical calculations and computer simulations we consider both the lateral diffusion of a membrane protein and the fluctuation spectrum of the membrane in which the protein is embedded. The membrane protein interacts with the…
In this paper, we address the problem of spectrum estimation of multiple frequency-hopping (FH) signals in the presence of random missing observations. The signals are analyzed within the bilinear time-frequency (TF) representation…
An algebraic model based on Lie-algebraic and discrete symmetry techniques is applied to the analysis of thermodynamic vibrational properties of molecules. The local anharmonic effects are described by a Morse-like potential and the…
We show that in experimental atomic force microscopy studies of the lifetime distribution of mechanically stressed folded proteins the effects of externally applied fluctuations can not be distinguished from those of internally present…
Using low-cost piezoelectric sensors to sense structural vibration exhibits great potential in augmenting structural engineering, which is yet to be explored in the literature to the best of our knowledge. Examples of such unexplored…
We present a simple and efficient method to incorporate anharmonic effects in the vibrational \textcolor{black}{analyses} of molecules within density functional theory (DFT) calculations. This approach is closely related to the traditional…
The folding kinetics of a number of sequences for off-lattice continuum model of proteins is studied using Langevin simulations at two values of the friction coefficient. We show that there is a remarkable correlation between folding times,…