Related papers: Anharmonic Vibrational Eigenfunctions and Infrared…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
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…
The infrared absorption spectrum of the protonated water dimer (H5O2+) is simulated in full dimensionality (15D) in the spectral range 0-4000 cm-1. The calculations are performed using the Multiconfiguration Time-Dependent Hartree (MCTDH)…
Harmonic inversion is introduced as a powerful tool for both the analysis of quantum spectra and semiclassical periodic orbit quantization. The method allows to circumvent the uncertainty principle of the conventional Fourier transform and…
We combine the semiclassical Herman--Kluk approximation with the coherence thermofield dynamics in order to evaluate vibrationally resolved electronic spectra at nonzero temperatures. In coherence thermofield dynamics, the dipole time…
An improved method of remote optical absorption spectroscopy and hyperspectral optical absorption imaging is described which takes advantage of the photoacoustic remote sensing detection architecture. A wide range of photoacoustic…
Classical response functions have shown considerable promise in computational 2D IR modeling; however, a simple diagrammatic description, analogous to that for open quantum systems, has been lacking. While a promising diagrammatic approach…
Quantum beats in nonlinear spectroscopy of molecular aggregates are often attributed to electronic phenomena of excitonic systems, while nuclear degrees of freedom are commonly included into models as overdamped oscillations of bath…
A numerical simulation of vibrational excitation of molecules was devised, and used to excite computational models of common molecules into a prescribed, pure, normal vibration mode in the ground electronic state, with varying, controlable…
We present a novel immersed boundary method that implements acoustic perturbation theory to model an acoustically levitated droplet. Instead of resolving sound waves numerically, our hybrid method solves acoustic scattering…
Mid-infrared absorption spectroscopy is a well-established technique for non-destructive quantitative molecular analysis. Waveguide-integrated sensors provide a particularly compact solution operating with reduced sample volumes while…
Methyl benzoate (MB) is studied as a model compound for the development of new IR pulse schemes with possible applicability to biomolecules. Anharmonic vibrational modes of MB are calculated on different level (MP2, SCS, CCSD(T) with…
Second-harmonic scattering experiments of water and other bulk molecular liquids have long been assumed to be insensitive to interactions between the molecules. The measured intensity is generally thought to arise from incoherent scattering…
The efficient simulation of quantum systems is a primary motivating factor for developing controllable quantum machines. For addressing systems with underlying bosonic structure, it is advantageous to utilize a naturally bosonic platform.…
We present a multiscale quantum mechanics/classical (QM/MM) approach for modeling surface-enhanced infrared absorption (SEIRA) spectra of molecules adsorbed on plasmonic nanostructures. The molecular subsystem is described at the density…
Accounting for electrons and nuclei simultaneously is a powerful capability of ab initio molecular dynamics (AIMD). However, AIMD is often unable to accurately reproduce properties of systems such as water due to inaccuracies in the…
Power spectral density measurements of any sampled signal are typically restricted by both acquisition rate and frequency response limitations of instruments, which can be particularly prohibitive for video-based measurements. We have…
We present measurements of the complete spatio-temporal Fourier spectrum of Faraday waves. The Faraday waves are generated at the interface of two immiscible index matched liquids of different density. By use of a new absorption technique…
Molecular dynamics simulations and instantaneous normal mode (INM) analysis of a fluid with core-softened pair interactions and water-like liquid-state anomalies are performed to obtain an understanding of the relationship between…
Cavity optomechanics aims to establish optical control over vibrations of mechanical systems, to heat, cool or to drive them toward coherent, or nonclassical states. This field was recently extended to include molecular optomechanics, which…