相关论文: Optical absorption spectroscopy probes water wire …

X-ray absorption spectroscopy (XAS) is a powerful experimental technique to probe the local order in materials with core electron excitations. Experimental interpretation requires supporting theoretical calculations. For water, these…

The local structure of liquid water as a function of temperature is a source of intense research. This structure is intimately linked to the dynamics of water molecules, which can be measured using Raman and infrared spectroscopies. The…

The network connectivity in liquid water is revised in terms of electronic signatures of hydrogen bonds (HBs) instead of geometric criteria, in view of recent X-ray absorption studies. The analysis is based on ab initio molecular-dynamics…

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…

Fluids under extreme confinement exhibit unique structures and intermolecular bonding, distinct from their bulk analogs, driving innovative applications at the water-energy nexus. Probing confined water experimentally at the length scale of…

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 x-ray absorption spectra of water and ice are calculated with a many-body approach for electron-hole excitations. The experimental features, including the small effects of temperature change in the liquid, are quantitatively reproduced…

Together with the 74 lines belonging to (0,9,0)-(0,0,0) band, the high-resolution absorption spectrum of H2O+ was observed in the visible region of 16680 -17300 (cm-1) using optical heterodyne magnetic rotation enhanced velocity modulation…

We report the optical absorption characteristics and the photocurrent spectra for large-area molecular junctions containing different molecular structures and thicknesses. Through experimental assessment of the optical absorption of…

The optical spectrum of liquid water is analyzed by subsystem time-dependent density functional theory. We provide simple explanations for several important (and so far elusive) features. Due to the disordered environment surrounding each…

We measured the absorption spectrum of a single T-shaped, 14x6 nm lateral-sized quantum wire embedded in an optical waveguide using waveguide-transmission spectroscopy at 5 K. In spite of its small volume, the one-dimensional-exciton ground…

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 James Webb Space Telescope now enables the spectral study of ices with unprecedented sensitivity and angular resolution. Water ice plays a crucial role in the growth of grains and in planetary formation but its spatial distribution in…

Interpretation of the X-ray spectra of water as evidence for its asymmetric structure has challenged the conventional symmetric nearly-tetrahedral model and initiated an intense debate about the order and symmetry of the hydrogen bond…

Dielectric spectra (10^4-10^11 Hz) of water and ice at 0 {\deg}C are considered in terms of proton conductivity and compared to each other. In this picture, the Debye relaxations, centered at 1/{\tau}_W ~ 20 GHz (in water) and 1/{\tau}_I ~…

We report the detection of the H_2O molecule in absorption at a redshift z = 0.68466 in front of the gravitationally lensed quasar B0218+357. We detect the fundamental transition of ortho-water at 556.93 GHz (redshifted to 330.59 GHz). The…

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…

Core-level spectra of liquids can be difficult to interpret due to the presence of a range of local environments. We present computational methods for investigating core-level spectra based on the idea that both local structural parameters…

A direct measure of hydrogen bonding in water under conditions ranging from the normal state to the supercritical regime is derived from the Compton scattering of inelastically-scattered X-rays. First, we show that a measure of the number…

Water in contact with mineral interfaces is important for a variety of different processes. Here, we present a combined theoretical-experimental study which provides a quantitative, molecular-level understanding of the ubiquitous and…