Related papers: Molecular diatomic spectroscopy data
Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…
Extended Vision techniques are ubiquitous in physics. However, the data cubes steaming from such analysis often pose a challenge in their interpretation, due to the intrinsic difficulty in discerning the relevant information from the…
Feature selection of high-dimensional labeled data with limited observations is critical for making powerful predictive modeling accessible, scalable, and interpretable for domain experts. Spectroscopy data, which records the interaction…
High-throughput approaches for producing approximate vibrational spectral data for molecules of astrochemistry interest rely on scaled harmonic frequency calculations. However, level of theory and basis set pair recommendations for these…
We present a machine-learning approach toward predicting spectroscopic constants based on atomic properties. After collecting spectroscopic information on diatomics and generating an extensive database, we employ Gaussian process regression…
The field of computational chemistry is increasingly leveraging machine learning (ML) potentials to predict molecular properties with high accuracy and efficiency, providing a viable alternative to traditional quantum mechanical (QM)…
Information about the physical properties of astrophysical objects cannot be measured directly but is inferred by interpreting spectroscopic observations in the context of atomic physics calculations. Ratios of emission lines, for example,…
Spectroscopy is a crucial laboratory technique for understanding quantum systems through their interactions with electromagnetic radiation. Particularly, spectroscopy is capable of revealing the physical structure of molecules, leading to…
The measurement of stellar properties such as chemical compositions, masses and ages, through stellar spectra, is a fundamental problem in astrophysics. Progress in the understanding, calculation and measurement of atomic properties and…
Availability of reliable atomic and molecular opacity tables is essential in a wide variety of astronomical modeling: the solar and stellar interiors, stellar and planetary atmospheres, stellar evolution, pulsating stars, and protoplanetary…
A group of 72 members of the astrochemistry and spectroscopy communities assembled at Emory University in October, 2012, to discuss the state-of-the art in molecular laboratory spectroscopic techniques used to study molecules of…
Spectroscopy is the most important method for probing the structure of molecules. However, predicting molecular spectra on classical computers is computationally expensive, with the most accurate methods having a cost that grows…
Fundamental atomic parameters, such as oscillator strengths, play a key role in modelling and understanding the chemical composition of stars in the universe. Despite the significant work underway to produce these parameters for many…
Data sites selected from modeling high-dimensional problems often appear scattered in non-paternalistic ways. Except for sporadic clustering at some spots, they become relatively far apart as the dimension of the ambient space grows. These…
In many areas of science multiple sets of data are collected pertaining to the same system. Examples are food products which are characterized by different sets of variables, bio-processes which are on-line sampled with different…
There has been a growing request from the X-ray astronomy community for a quantitative estimate of systematic uncertainties originating from the atomic data used in plasma codes. Though there have been several studies looking into atomic…
Molecular crystals play a central role in a wide range of scientific fields, including pharmaceuticals and organic semiconductor devices. However, they are challenging systems to model accurately with computational approaches because of a…
The application of microscopy in biomedical research has come a long way since Antonie van Leeuwenhoek discovered unicellular organisms. Countless innovations have positioned light microscopy as a cornerstone of modern biology and a method…
Single molecule fluorescence tracking provides information at nm-scale and ms-temporal resolution about the dynamics and interaction of individual molecules in a biological environment. While the dynamic behavior of isolated molecules can…
The search for variation of the fundamental constants such as the fine structure constant $\alpha$ ($\alpha=e^2/\hbar c$) and the ratios of fundamental masses (e.g., electron to proton mass ratio $\mu=m_e/m_p$) is reviewed. Strong emphasis…