Related papers: Molecular chirality quantification: Tools and benc…
Molecular pretraining, which learns molecular representations over massive unlabeled data, has become a prominent paradigm to solve a variety of tasks in computational chemistry and drug discovery. Recently, prosperous progress has been…
The measurement of circular dichroism (CD) has widely been exploited to distinguish the different enantiomers of chiral structures. It has been applied to natural materials (e.g. molecules) as well as to artificial materials (e.g.…
The chirality of an object can be studied by measuring the circular dichroism, that is, the difference in absorption of light with different helicity. The chiral optical response of an object, however, can have two different origins. On the…
Chirality is an intriguing property of certain molecules, materials or artificial nanostructures, which allows them to interact with the spin angular momentum of the impinging light field. Due to their chiral geometry, they can distinguish…
Chiral nanostructures offer the ability to respond to the vector nature of a light beam at the nanoscale. While naturally chiral materials offer a path towards scalability, engineered structures offer a path to wavelength tunability through…
Quantification is the task of estimating, given a set $\sigma$ of unlabelled items and a set of classes $\mathcal{C}=\{c_{1}, \ldots, c_{|\mathcal{C}|}\}$, the prevalence (or `relative frequency') in $\sigma$ of each class $c_{i}\in…
A mixture of spinning particles of two different types represents a system where both nonreciprocity and chirality determine the emergent dynamics. In this work we present a minimal model for a two-species mixture of chiral active…
We analyze two simple model planar molecules: an ionic molecule with D3 symmetry and a covalent molecule with D6 symmetry. Both symmetries allow the existence of chiral molecular orbitals and normal modes that are coupled to each other in a…
A possible solution of the well known paradox of chiral molecules is based on the idea of spontaneous symmetry breaking. At low pressure the molecules are delocalized between the two minima of a given molecular potential while at higher…
This paper presents a set of general strategies for the analysis of structure in amorphous materials and a general approach to assessing the utility of a selected structural description. Measures of structural diversity and utility are…
Achiral molecules can be made temporarily chiral by excitation with electric fields, in the sense that an average over molecular orientations displays a net chiral signal [Tikhonov et al., Sci. Adv. 8, eade0311 (2022)]. Here, we go beyond…
The molecular computing has been successfully employed to solve more and more complex computation problems. However, as an important complex problem, the model checking are still far from fully resolved under the circumstance of molecular…
We study the effective chiral interaction between molecules arising from quantum dispersion interactions within a model in which a) the dominant excited states of a molecule form a band whose width is small compared to the average…
This document provides a brief overview of different metrics and terminology that is used to measure the performance of binary classification systems.
Size and shape are critical discriminators between molecular species and states. We describe a micro-chip based high-throughput imaging approach offering rapid and precise determination of molecular properties under native solution…
The fundamental importance of the chiral oscillator is elaborated. Its quantum invariants are computed. As an application the Zeeman effect is analysed. We also show that the chiral oscillator is the most basic example of a duality…
We present a brief review of our progress towards measuring parity violation in heavy-metal chiral complexes using mid-infrared Ramsey interferometry. We discuss our progress addressing the main challenges, including the development of…
Chirality is ubiquitous in nature and fundamental in science, from particle physics to metamaterials.The most established technique of chiral discrimination - photoabsorption circular dichroism - relies on the magnetic properties of a…
Optical chirality density is a measure of the local handedness of electromagnetic fields. Like energy density, it may be absorbed or scattered through the interaction between light and matter. Here, we utilize the conservation of optical…
We perform experimental quantum polarimetry using a heralded single photon to analyze the optical activity of linearly polarized light traversing a chiral medium. Three kinds of estimators are considered to estimate the concentrations of…