Related papers: AtmoSpec -- A Tool to Calculate Photoabsorption Cr…
The study of aerosol formation and chemistry using machine learning is limited by the lack of molecular descriptors suited to atmospheric compounds. Interpretable models are particularly affected because they often rely on dictionary-based…
SpectraPlot is a web-based application for simulating spectra of atomic and molecular gases. At the time this manuscript was written, SpectraPlot consisted of four primary tools for calculating: 1) atomic and molecular absorption spectra,…
Exoplanets, and in particular hot ones such as hot Jupiters, require a very significant quantities of molecular spectroscopic data to model radiative transport in their atmospheres or to interpret their spectra. This data is commonly…
We propose a new method to measure the absolute photon absorption cross section of neutral molecules in a molecular beam. It is independent of our knowledge of the particle beam density, nor does it rely on photo-induced fragmentation or…
Photoabsorption of atomic oxygen in the energy region below the $\rm 1s^{-1}$ threshold in x-ray spectroscopy from {\it Chandra} and {\it XMM-Newton} is observed in a variety of x-ray binary spectra. Photoabsorption cross sections…
We measure the absolute absorption cross section of molecules using a matter-wave interferometer. A nanostructured density distribution is imprinted onto a dilute molecular beam through quantum interference. As the beam crosses the light…
Photochemistry in the earth's atmosphere is driven by the sun, continuously altering the concentration and spatial distribution of pollutants. Precisely monitoring their atmospheric abundance relies predominantly on optical sensing, which…
Tracing ultrafast processes induced by interaction of light with matter is often very challenging. In molecular systems, the initially created electronic coherence becomes damped by the slow nuclear rearrangement on a femtosecond timescale…
Unambiguously identifying molecules in spectra is of fundamental importance for a variety of scientific and industrial uses. Interpreting atmospheric spectra for the remote detection of volatile compounds requires information about the…
We present a first-principles-based multiscale simulation framework for quantitative predictions of the high-energy part of the Ultraviolet Photoelectron Spectroscopy (UPS) spectra of amorphous molecular solids. The approach combines a…
The absorption of light by molecules in the atmosphere of Earth is a complication for ground-based observations of astrophysical objects. Comprehensive information on various molecular species is required to correct for this so called…
Atmospheric studies of exoplanets and brown dwarfs are a cutting-edge and rapidly evolving area of astrophysics research. Calculating models of exoplanet or brown dwarf spectra requires knowledge of the wavelength-dependent absorption of…
Our interpretation of terrestrial exoplanet atmospheric spectra will always be limited by the accuracy of the data we use as input in our forward and retrieval models. Ultraviolet molecular absorption cross sections are one category of…
The ExoMol database currently provides comprehensive line lists for modelling the spectroscopic properties of molecules in hot atmospheres. Extending the spectral range of the data provided to ultraviolet (UV) wavelengths brings into play…
Molecular adsorption is the first important step of many surface-mediated chemical processes, from catalysis to tribology. This phenomenon is controlled by physical/chemical interactions, which can be accurately described by first…
The last IPCC assessment states that clouds and aerosols remain a challenge in climate prediction with Global Climate Models. Therefore, NASA's 2017 Decadal Survey has made them, along with convection and precipitation, a priority target…
Identifying the chemical structure from a graphical representation, or image, of a molecule is a challenging pattern recognition task that would greatly benefit drug development. Yet, existing methods for chemical structure recognition do…
The formation of aerosol particles in the atmosphere impacts air quality and climate change, but many of the organic molecules involved remain unknown. Machine learning could aid in identifying these compounds through accelerated analysis…
We present a detailed model of the discrete X-ray spectroscopic features expected from steady-state, low-density photoionized plasmas. We apply the Flexible Atomic Code (FAC) to calculate all of the necessary atomic data for the full range…
Determining atomic structure from spectroscopic data is central to materials science but remains restricted to a limited set of techniques and material classes, largely due to the computational cost and complexity of structural refinement.…