Related papers: A Large-scale Approach to Modelling Molecular Bios…
Accurate vibrational spectra are essential for understanding how molecules behave, yet their computation remains challenging and benchmark data to reliably compare different methods are sparse. Here, we present high-accuracy eigenstate…
Raman spectroscopy is a widely used, powerful, and nondestructive tool for studying the vibrational properties of bulk and low-dimensional materials. Raman spectra can be simulated using first-principles methods, but due to the high…
${}^3$He beam spin-echo experiments have been used to study surface morphology, molecular and atomic surface diffusion, phonon dispersions, phason dispersions and phase transitions of ionic liquids. However, the interactions between…
A numerical simulation utilizing a box_tree code is used to investigate the structure and vertical mode spectrum of finite two-dimensional (2D) plasma crystals. The overall structural symmetry of the system is examined for various Debye…
Spectroscopy is a powerful analytical technique for characterizing matter across physical and biological realms1-5. However, its fundamental principle necessitates specialized instrumentation per physical phenomena probed, limiting broad…
In many mechanical, electrical, and general physical systems evolving over time or space, spectral analysis methods as Fast Fourier Transform (FFT), Short Term Fourier Transform (STFT), Power Spectrum Density (PSD) plays a very important…
Metabonomics, the measure of the fingerprint of biochemical perturbations caused by disease, drugs or toxins, recently has become a major focus of research in various areas especially indications of drug toxicity. Two types of technology…
Spectroscopy has played the key role in revealing, and thereby understanding, the structure of atoms and molecules. A central drive in this field is the pursuit of higher precision and accuracy so that ever more subtle effects might be…
Optical coherence tomography is state-of-the-art in non-invasive imaging of biological structures. Spectral Domain Optical Co-herence Tomography is the popularly used variation of this technique, but its performance is limited by the…
The rovibronic (rotation-vibration-electronic) spectrum of the calcium monohydroxide radical (CaOH) is of interest to studies of exoplanet atmospheres and ultracold molecules. Here, we theoretically investigate the…
The past decade and a half has seen the design and execution of several ground-based spectroscopic surveys, both Galactic and Extra-galactic. Additionally, new surveys are being designed that extend the boundaries of current surveys. In…
The main goal of this thesis is to show the crucial role that plays the symbol in analysing the spectrum the sequence of matrices resulting from PDE approximation and in designing a fast method to solve the associated linear problem. In the…
Within the next decade, atmospheric O$_2$ on Earth-like M dwarf planets may be accessible with visible--near-infrared, high spectral resolution extremely large ground-based telescope (ELT) instruments. However, the prospects for using ELTs…
Computer-based de-novo design of functional molecules is one of the most prominent challenges in cheminformatics today. As a result, generative and evolutionary inverse designs from the field of artificial intelligence have emerged at a…
The recent advancement of spatial transcriptomics (ST) allows to characterize spatial gene expression within tissue for discovery research. However, current ST platforms suffer from low resolution, hindering in-depth understanding of…
We introduce Modulated Orientation Sensitive Terahertz Spectroscopy (MOSTS) that can both increase contrast between adjacent modes and remove the broad band librational background to allow mode identification for large macro molecules such…
In close binary systems the atmosphere of one or both components can be significantly influenced by irradiation from the companion. Often the irradiated atmosphere is simulated with a single-temperature approximation for the entire…
We describe a new approach based on semiclassical molecular dynamics that allows to simulate infrared absorption or emission spectra of molecular systems with inclusion of anharmonic intensities. This is achieved from semiclassical power…
Advancing temporal resolution in computation, signal modulation, and measurement is crucial for pushing the frontiers of modern science and technology. Optical resonators have recently demonstrated computational operations at frequencies…
We measure molecular vibrations with femtometer precision using time-resolved x-ray absorption spectroscopy. For a demonstration, a Raman process excites the A$_{1g}$ mode in gas-phase SF$_6$ molecules with an amplitude of $\approx50$ fm,…