Related papers: Quantum Computing for Electronic Circular Dichrois…
Circular dichroism (CD), arising from spin-selective light-matter interactions controlled by chirality, is critical for advanced applications such as chiral imaging and ultrasensitive biosensing. However, CD of chiral natural materials is…
Determining the properties of molecules and materials is one of the premier applications of quantum computing. A major question in the field is how to use imperfect near-term quantum computers to solve problems of practical value. Inspired…
Symmetry classification of crystal structures has been central to predicting physical properties of materials. While such structural classification identifies which physical responses are symmetry-allowed, the magnitudes of these responses…
The calculations presented here reveal that an electron probe carrying orbital angular momentum is just a particular case of a wider class of electron beams that can be used to measure electron magnetic circular dichroism (EMCD) with atomic…
Far-UV circular dichroism (CD) spectroscopy provides a rapid, sensitive, nondestructive tool to analyze protein conformation by monitoring secondary structure composition. Originally intended for educational purposes, a spreadsheet-based…
Owing to the computational complexity of electronic structure algorithms running on classical digital computers, the range of molecular systems amenable to simulation remains tightly circumscribed even after many decades of work. Quantum…
Circular dichroism (CD) sensing plays a pivotal role in probing molecular chirality in biomedical sciences. However, engineering superchiral electromagnetic fields that can reliably amplify the faint signatures of chiral analytes remains…
Spectroscopy underpins modern scientific discovery across diverse disciplines. While experimental spectroscopy probes material properties through scattering or radiation measurements, computational spectroscopy combines theoretical models…
Due to its favorable computational efficiency time-dependent (TD) density functional theory (DFT) enables the prediction of electronic spectra in a high-throughput manner across chemical space. Its predictions, however, can be quite…
Two-dimensional coherent spectroscopy (2DCS) with terahertz radiation offers a promising new avenue for the exploration of many-body phenomena in quantum magnets. This includes the potential diagnosis of fractionalized excitations, for…
Polarization-dependent photon spectroscopy (dichroism) using signal-enhancing superchiral beams is shown to be sensitive to magnetic properties of the sample, whereas previous investigations explored charge-like electronic properties of…
Enantiodetection of chiral molecules is important to pharmaceutical drug production, chemical reaction control, and biological function designs. Traditional optical methods of enantiodetection rely on the weak magnetic-dipole or…
We introduce a hybrid classical-quantum algorithm to compute dynamical correlation functions and excitation spectra in many-body quantum systems, with a focus on molecular systems. The method combines classical preparation of a perturbed…
An accurate assessment of how quantum computers can be used for chemical simulation, especially their potential computational advantages, provides important context on how to deploy these future devices. In order to perform this assessment…
Quantitative electron magnetic circular dichroism (EMCD) in transmission electron microscopy (TEM) enables the measurement of magnetic moments with elemental and atomic site sensitivity, but its practical application is fundamentally…
Circuit Quantum Electrodynamics (cQED), the study of the interaction between superconducting circuits behaving as artificial atoms and 1-dimensional transmission-line resonators, has shown much promise for quantum information processing…
Circular dichroism (CD) spectroscopy is a useful technique for characterizing chiral molecules. It is more sensitive than total absorption to molecule conformation, and it is routinely used to identify enantiomers. We present here…
Circular Dichroism (CD) can distinguish the handedness of chiral molecules. However, it is typically very weak due to vanishing absorption at low molecular concentrations. Here, we suggest Thermal Circular Dichroism (TCD) for chiral…
Spectroscopic properties of molecules holds great importance for the description of the molecular response under the effect of an UV/Vis electromagnetic radiation. Computationally expensive ab initio (e.g. MultiConfigurational SCF, Coupled…
Implementation of Effective Core Potentials (ECPs) into the molecular scattering suite UKRmol+ is presented together with a set of calculations for a range of targets relevant for plasma modeling. Continuum description in scattering and…