Related papers: High-throughput computation of Raman spectra from …
Raman spectroscopy can be used to identify molecules such as DNA by the characteristic scattering of light from a laser. It is sensitive at very low concentrations and can accurately quantify the amount of a given molecule in a sample. The…
Nonlinear optical microscopy allows rapid high-resolution microscopy with image contrast generated from intrinsic properties of the sample. Established modalities such as multiphoton excited fluorescence and second/third-harmonic generation…
We present an open-source program QERaman that computes first-order resonance Raman spectroscopy of materials using the output data from Quantum ESPRESSO. Complex values of Raman tensors are calculated based on the quantum description of…
Raman micro/macro-spectroscopy allows for a non-destructive remote analysis: body and glaze, crystalline and amorphous phases can be identified, including the nanosized pigments colouring the glaze. Last generation instruments are portable…
High-throughput computational materials design promises to greatly accelerate the process of discovering new materials and compounds, and of optimizing their properties. The large databases of structures and properties that result from…
Spectroscopy is an indispensable tool in understanding the structures and dynamics of molecular systems. However computational modelling of spectroscopy is challenging due to the exponential scaling of computational complexity with system…
We present ultra-fast quantum chemical methods for the calculation of infrared and ultraviolet-visible spectra designed to provide fingerprint information during autonomous and interactive explorations of molecular structures.…
High-throughput computational screening of polymers offers a powerful way to address the imbalance between the vast number of polymers synthesised for diverse applications and the relatively small subset that can be studied using atomistic…
Machine learning has emerged as an invaluable tool in many research areas. In the present work, we harness this power to predict highly accurate molecular infrared spectra with unprecedented computational efficiency. To account for…
Mass spectrometry is a widely used method to study molecules and processes in medicine, life sciences, chemistry, catalysis, and industrial product quality control, among many other applications. One of the main features of some mass…
Nuclear Magnetic Resonance (NMR) spectroscopy is fundamental for molecular structure elucidation, yet interpreting spectra at scale remains time-consuming and highly expertise-dependent. While recent spectrum-as-language modeling and…
Ultrafast lasers have become one of the most powerful tools in coherent nonlinear optical spectroscopy. Short pulses enable direct observation of fast molecular dynamics, whereas broad spectral bandwidth offers ways of controlling nonlinear…
The spectrogram is a classical DSP tool used to view signals in both time and frequency. Unfortunately, the Heisenberg Uncertainty Principal limits our ability to use them for detecting and measuring narrowband signal modulation in wideband…
Mass spectrometry is the dominant technology in the field of proteomics, enabling high-throughput analysis of the protein content of complex biological samples. Due to the complexity of the instrumentation and resulting data, sophisticated…
We introduce SurfFlow, an open-source high-throughput workflow package designed for automated first-principles calculations of surface energies in arbitrary crystals. Our package offers a comprehensive solution capable of handling…
Raman micro-spectroscopy is well suited for studying a variety of properties and has been applied to wide- ranging areas. Combined with tuneable temperature, Raman spectra can offer even more insights into the properties of materials.…
Hyperspectral images provide abundant spatial and spectral information that is very valuable for material detection in diverse areas of practical science. The high-dimensions of data lead to many processing challenges that can be addressed…
GAMMA_FLOW is an open-source Python package for real-time analysis of spectral data. It supports classification, denoising, decomposition, and outlier detection of both single- and multi-component spectra. Instead of relying on large,…
Imaging Raman spectroscopy can be used to identify cancerous tissue. Traditionally, a step-by-step scanning of the sample is applied to generate a Raman image, which, however, is too slow for routine examination of patients. By transferring…
We describe a new optical diagnostic for determining the composition of gases by measuring the motion of atoms and molecules trapped within very deep optical lattices. This non-resonant method is analogous to conventional Raman scattering,…