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Evaluating the (dis)similarity of crystalline, disordered and molecular compounds is a critical step in the development of algorithms to navigate automatically the configuration space of complex materials. For instance, a structural…
The optical nondestructive method for in situ detection of the bound states of ultracold polar molecules is developed. It promises a minimally destructive measurement scheme up to a physically exciting quantum non-demolition (QND) level.…
Random sequential adsorption algorithm is a popular tool for modelling structure of monolayers built in irreversible adsorption experiments. However, this algorithm becomes very inefficient when the density of molecules in a layer rises.…
Line-by-line calculations are becoming the standard procedure for carrying spectral simulations. However, it is important to insure the accuracy of such spectral simulations through the choice of adapted models for the simulation of key…
A solid object's geometry, density, and elastic moduli completely determine its spectrum of normal modes. Solving the inverse problem - determining a material's elastic moduli given a set of resonance frequencies and sample geometry -…
Diffuse optical modalities such as broadband near-infrared spectroscopy (bNIRS) and hyperspectral imaging (HSI) represent a promising alternative for low-cost, non-invasive, and fast monitoring of functional and structural properties of…
When confronted with a substance of unknown identity, researchers often perform mass spectrometry on the sample and compare the observed spectrum to a library of previously-collected spectra to identify the molecule. While popular, this…
Identifying pure components in mixtures is a common yet challenging problem. The associated unmixing process requires the pure components, also known as endmembers, to be sufficiently spectrally distinct. Even with this requirement met,…
Substances such as chemical compounds are invisible to human eyes, they are usually captured by sensing equipments with their spectral fingerprints. Though spectra of pure chemicals can be identified by visual inspection, the spectra of…
Molecular dynamics (MD) simulations are used in biochemistry, physics, and other fields to study the motions, thermodynamic properties, and the interactions between molecules. Computational limitations and the complexity of these problems,…
Identifying local structural motifs and packing patterns of molecular solids is a challenging task for both simulation and experiment. We demonstrate two novel approaches to characterize local environments in different polymorphs of…
Molecules containing short-lived isotopes, namely radioactive molecules, are among the most promising candidates for probing new physics beyond the Standard Model, although their production and spectroscopic measurements remain technically…
Raman spectroscopy is a widely-used non-destructive material characterization method, which provides information about the vibrational modes of the material and therefore of its atomic structure and chemical composition. Interpretation of…
Nuclear magnetic resonance (NMR) spectroscopy exploits the magnetic properties of atomic nuclei to discover the structure, reaction state and chemical environment of molecules. We propose a probabilistic generative model and inference…
Infrared vibrational spectroscopy in the gas phase has emerged as a powerful tool to determine complex molecular structures with Angstrom accuracy. Among the different approaches IRMPD (InfraRed Multiple Photon Dissociation), which requires…
The development of a colloidal synthesis procedure to produce nanomaterials of a specific size with high shape and size purity is often a time consuming, iterative process. This is often due to the time, resource and expertise intensive…
A method has been recently proposed to establish the geometry of the alpha-cluster arrangement in $^{12}$C making use of polarized gamma-rays. The ratio of intensities of scattered radiation at 90 degrees along and perpendicular to the…
Electrochemical Impedance Spectroscopy (EIS) is a non-invasive technique widely used for understanding charge transfer and charge transport processes in electrochemical systems and devices. Standard approaches for the interpretation of EIS…
Astrophysical molecular spectroscopy is an important means of searching for new physics through probing the variation of the proton-to-electron mass ratio, $\mu$. New molecular probes could provide tighter constraints on the variation of…
The unknown constituents of the interior of our home planet have provoked the human imagination and driven scientific exploration. We herein demonstrate that large neutrino detectors could be used in the near future to significantly improve…