相关论文: Vibrational Spectroscopy of Methyl benzoate
The behavior of polyatomic molecules around their equilibrium positions can be regarded as quantum coupled anharmonic oscillators. Solving the corresponding Schr\"odinger equations can interpret or predict experimental spectra of molecules.…
Anisotropic barostats are employed to carry out Molecular Dynamics simulations where the volume is allowed to fluctuate with no constraints on the shape of the simulation cell. Most of these algorithms are based on second-order differential…
We present the coupled oscillator: a new mechanism for signal amplification with widespread application in metrology. We introduce the mechanical theory of this framework, and support it by way of simulations. We present a particular…
A mixed II-VI semiconductor Zn[1-x]Be[x]Se possesses non-trivial vibration properties, because its two constituent compounds, ZnSe and BeSe, show very different degree of covalency and hence high elastic contrast. An anomalous Be-Se…
Entanglement of bosonic modes of material oscillators is studied in the context of two bilinearly coupled, nonlinear oscillators. These oscillators are realizable in the vibrational-cum-bending motions of C-H bonds in dihalomethanes. The…
The precise theoretical determination of the geometrical parameters of molecules at the minima of their potential energy surface and of the corresponding vibrational properties are of fundamental importance for the interpretation of…
Double-$\gamma$ vibrations in deformed nuclei are analyzed in the context of the interacting boson model. A simple extension of the original version of the model towards higher-order interactions is required to explain the observed…
Bayesian methods are becoming more widely used in asteroseismic analysis. In particular, they are being used to determine oscillation frequencies, which are also commonly found by Fourier analysis. It is important to establish whether the…
We do meson spectroscopy by studying the behavior of S-matrix poles in the complex-energy plane, as a function of the coupling strength for triplet-P-zero quark-pair creation. Thereto, a general formula for non-exotic hadron-hadron…
We expand iterative numerically-exact influence functional path-integral tools and present a method capable of following the nonequilibrium time evolution of subsystems coupled to multiple bosonic and fermionic reservoirs simultaneously.…
In a nanoscale molecular junction at finite bias voltage,the intra-molecular distribution of vibrational energy can strongly deviate from the thermal equilibrium distribution and specific vibrational modes can be selectively excited in a…
The influence of multiple vibrational modes on current fluctuations in electron transport through single-molecule junctions is investigated. Our analysis is based on a generic model of a molecular junction, which comprises a single…
Multi-subband plasmon (MSP) modes in heavily doped InAs/GaSb broken-gap quantum wells grown via molecular beam epitaxy (MBE) are investigated. An $8$-band $\vec{k} \cdot \vec{p}$ semiclassical model accurately predicts ellipsometric…
Excited-state vibrational dynamics in molecules can be studied by an electronically off-resonant Raman process induced by a probe pulse with variable delay with respect to an actinic pulse. We establish the connection between several…
Nonlinear spectroscopy provides a unique perspective to understand time-resolved molecular dynamics under vibrational strong coupling (VSC). Herein, equilibrium-nonequilibrium cavity molecular dynamics simulations are performed to compute…
The dominant mechanism of low-energy positron annihilation in polyatomic molecules is through positron capture in vibrational Feshbach resonances (VFR). In this paper we investigate theoretically the effect of anharmonic terms in the…
Prominent features of simulated moving bed (SMB) chromatography processes in the downstream processing is based on the determination of operating conditions. However, effects of different types of uncertainties have to be studied and…
An alternative method is introduced to solve a simple two-dimensional models describing vibrational excitation and dissociation processes during the electron-molecule collisions. The model works with one electronic and one nuclear degree of…
We propose to apply spin noise spectroscopy (SNS) to detect many-body localization (MBL) in disordered spin systems. The SNS methods are relatively non-invasive technique to probe spontaneous spin fluctuations. We here show that the spin…
The measurements of the statistical properties of the Cosmic Microwave Background (CMB) fluctuations enable us to probe the physics of the very early Universe especially at the epoch of inflation. A particular interest lays on the detection…