Related papers: An Extended Mixed Quantum/Classical Approach for Q…
The real part of the refractive index (RI) of aqueous solutions of human hemoglobin is computed from their absorption spectra in the wavelength range $250\,{\rm nm} - 1100\,{\rm nm}$ using the Kramers-Kronig (KK) relations and the…
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…
For a number of optical applications, it is advantageous to precisely tune the refractive index of a liquid. Here, we harness a well-established concept in optics for this purpose. The Kramers-Kronig relation provides physical connection…
Vibrational spectroscopy is key for probing the interplay between the structure and dynamics of aqueous systems. In order to map different regions of experimental spectra to the microscopic structure of a system, it is important to combine…
The isotope effects in x-ray absorption spectra of liquid water are studied by a many-body approach within electron-hole excitation theory. The molecular structures of both light and heavy water are modeled by path-integral molecular…
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)…
In a previous article [J. Comp. Phys. $\mathbf{357}$ (2018) 282-304], the mixed mimetic spectral element method was used to solve the rotating shallow water equations in an idealized geometry. Here the method is extended to a smoothly…
We present a novel approach to calculate molecular IR spectra based on semiclassical molecular dynamics. The main advance from a previous semiclassical method [M. Micciarelli, R. Conte, J. Suarez, M. Ceotto J. Chem. Phys. 149, 064115…
With the development of terahertz time-domain spectroscopy, methods have been proposed to precisely estimate the thickness, refractive index, and attenuation coefficient of a sample. In this article, we propose a new method to compute these…
Optical pump-probe spectroscopy is a powerful tool for the study of non-equilibrium electronic dynamics and finds wide applications across a range of fields, from physics and chemistry to material science and biology. However, a shortcoming…
Quantum optical techniques may yield immersion fluids with high indices of refraction without absorption. We describe one such technique in which a probe field experiences a large index of refraction with amplification rather than…
The theory of summation of electromagnetic line transitions is used to tabulate the Taylor expansion of the refractive index of humid air over the basic independent parameters (temperature, pressure, humidity, wavelength) in five separate…
Oxygen K-edge X-ray absorption spectra of liquid water are computed based on the configurations from advanced ab initio molecular dynamics simulations, as well as an electron excitation theory from the GW method. One one hand, the molecular…
We calculate the x-ray absorption spectra of liquid water at ambient conditions and of hexagonal ice close to melting, using a static GW approach that includes approximately local field effects. Quantum dynamics of the nuclei is taken into…
Theoretical optical and x-ray spectra of model structures of water and ice are calculated using a many-body perturbation theory, Bethe-Salpeter equation (BSE) approach implemented in the valence- and core-excitation codes AI2NBSE and OCEAN.…
Frequency domain spectroscopy allows an experimenter to establish optical properties of solids in a wide frequency band including the technically challenging 10 THz region, and in other bands enables metrological comparison between…
White light spectral interferometry is applied to measure the refractive index in absorbing liquids in the spectral range from 400 to 1000 nm. We analyze the influence of absorption on the visibility of interferometric fringes and,…
Absorption spectra of liquid water at 300 K are calculated from both classical and density functional theory molecular dynamics simulation data, which together span from 1 MHz to hundreds of THz, agreeing well with experimental data…
Light-absorbing materials are widely used, and their optical properties are an important factor. Snell's law does not hold in materials that partially absorb light. Hence, the optical path in refraction is calculated from Maxwell's law. We…
Understanding the reactivity and spectroscopy of aqueous solutions at the atomistic level is crucial for the elucidation and design of chemical processes. However, the simulation of these systems requires addressing the formidable…