Related papers: Computational Vibrational Spectroscopy
Infrared spectroscopy is key to elucidate molecular structures, monitor reactions and observe conformational changes, while providing information on both structural and dynamical properties. This makes the accurate prediction of infrared…
The out-of-plane vibration of a rough surface causes an in-plane vibration of its speckle pattern when observed with a defocused optical photographic system. If the frequency of the oscillations is high enough, a time-averaged specklegram…
Nonlinear string vibration, in particular the case of nonplanar motion, has been an area of intense study for many years. Numerical simulation methods, essential for the comparison between measured data and theory, have received somewhat…
We discuss a symmetry-adapted algebraic (or vibron) model for molecular spectroscopy. The model is formulated in terms of tensor operators under the molecular point group. In this way, we have identified interactions that are absent in…
Turbulence is a crucial component of dynamics of astrophysical fluids dynamics, including those of ISM, clusters of galaxies and circumstellar regions. Doppler shifted spectral lines provide a unique source of information on turbulent…
A system's internal dynamics and its interaction with the environment can be determined by tracking how external perturbations affect its transition rates between states. Quantitative measurements of these rates are crucial for optimizing…
Particle physics and gravitational waves provide complementary probes of the deep structure of the Universe. Gravitational waves from the mergers of neutron stars and black holes are sensitive to the structure of dense quark matter and to…
Computational time reversal imaging can be used to locate the position of multiple scatterers in a known background medium. Here, we discuss a sparse approximation method for computational time-reversal imaging. The method is formulated…
Two-dimensional (2D) vibrational spectroscopy is a powerful means of investigating the structure and dynamics of complex molecules in condensed phases. However, even in theory, analysis of 2D spectra resulting from complex inter- and…
Vibronic spectra of molecules are typically described within the Franck-Condon model. Here, we show that highly resolved vibronic spectra of large organic molecules on a single layer of MoS$_{2}$ on Au(111) show spatial variations in their…
In this paper we develop quantum dynamical methods capable of treating the dynamics of chemically reacting systems in an optical cavity in the vibrationally strong-coupling (VSC) limit at finite temperatures and in the presence of a…
We describe the current status of high-precision ab initio calculations of the spectra of molecular hydrogen ions (H_2^+ and HD^+) and of two experiments for vibrational spectroscopy. The perspectives for a comparison between theory and…
Bayesian calibration of black-box computer models offers an established framework to obtain a posterior distribution over model parameters. Traditional Bayesian calibration involves the emulation of the computer model and an additive model…
Partial wave analysis is a key technique in hadron spectroscopy. The use of unbinned likelihood fits on large statistics data samples and ever more complex physics models makes this analysis technique computationally very expensive.…
The vibrational properties of two-dimensional phononic crystals are studied with large-scale molecular dynamics simulations and finite element method calculation. The vibrational band structure derived from the molecular dynamics…
Quantum computers are expected to be more efficient in performing certain computations than any classical machine. Unfortunately, the technological challenges associated with building a full-scale quantum computer have not yet allowed the…
Optical vibration sensing enables recovering the scene sound directly from the surface vibration of nearby objects, turning everyday objects into ``visual microphones''. However, most prior methods had focused on capturing the vibrations of…
We present a method for bounding, and in some cases computing, the spectral gap for systems of many particles evolving under the influence of a random collision mechanism. In particular, the method yields the exact spectral gap in a model…
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…
We investigate cooperative phenomena and superradiance for vibrational transitions in polar molecule spectroscopy when a high optical-depth (OD) sample is studied. Such cooperativity comes from the build-up of inter-particle coherence…