Related papers: Molecular chirality quantification: Tools and benc…

To understand the chirality selection in the biological organic system, a simple lattice model of chemical reaction with molecular diffusion is proposed and studied by Monte Carlo simulations. In addition to a simple stochastic process of…

We present two possible criteria quantifying the degree of classicality of an arbitrary (finite dimensional) dynamical system. The inputs for these criteria are the classical dynamical structure of the system together with the quantum and…

We implement a variational quantum algorithm to investigate the chiral condensate in a 1+1 dimensional SU(2) non-Abelian gauge theory. The algorithm is evaluated using a proposed Monte Carlo sampling method, which allows the extension to…

Chirality, or handedness, is a topic that is common in biology and chemistry, yet is rarely discussed in physics courses. We provide a way of introducing the topic in classical physics, and demonstrate the merits of its inclusion - such as…

We show that the combination of molecular chirality and phase-controlled driving can lead to rectification of vibrational energy transfer. We demonstrate this effect using classical models of (1) a single helical chain and (2) a more…

We present a new general procedure for determining a given set of quantities. To this end, we define certain statistic, that we call 'modified $\chi^2$' ($\chi^2_M$), because of its similarity with the standard $\chi^2$. The terms of this…

Conventional linear optical activity effects are widely used for studying chiral materials. However, poor contrast and artifacts due to sample anisotropy limit the applicability of these methods. Here we demonstrate that nonlinear…

The delicate balance between H-bonding and van der Waals interactions determine the stability,structure and chirality of many molecular and supramolecular aggregates weakly adsorbed on solid surfaces.Yet the inherent complexity of these…

The quantum mechanical description of the chemical bond is generally given in terms of delocalized bonding orbitals, or, alternatively, in terms of correlations of occupations of localised orbitals. However, in the latter case, multiorbital…

Several performance measures are used to evaluate binary and multiclass classification tasks. But individual observations may often have distinct weights, and none of these measures are sensitive to such varying weights. We propose a new…

Ab initio electronic structure methods give accurate results for small systems, but do not scale well to large systems. Chemical insight tells us that molecular functional groups will behave approximately the same way in all molecules,…

Molecular chirality is a key design property for many technologies including bioresponsive imaging, circularly polarized light detection and emission, molecular motors and switches. Imaging and manipulating the primary steps of transient…

Directed motion up a concentration gradient is crucial for the survival and maintenance of numerous biological systems, such as sperms moving towards an egg during fertilization or ciliates moving towards a food source. In these systems,…

We consider a simple model for the assembly of chiral molecules in two dimensions driven by maximization of the contact area. We derive a macroscopic model described by a parameter taking nine possible values corresponding to the possible…

One of the most widely used chiroptical spectroscopic methods for studying chiral molecules is Raman optical activity; however, the chiral Raman optical activity signal is extremely weak. Here, we theoretically examine enhanced chiral…

Numerous molecular systems, including solutions, proteins, and composite materials, can be modeled using mixed-resolution representations, of which the quantum mechanics/molecular mechanics (QM/MM) approach has become the most widely used.…

Living organisms exhibit consistent homochirality. It is argued that the specific, binary choice made is not an accident but is a consequence of parity violation in the weak interaction expressed by cosmic irradiation. The secondary muons…

A cluster growth model is proposed to study chiral symmetry breaking in stirred crystallization from an achiral element. Achiral monomers are assumed to coagulate to form chiral clusters from dimers to hexamers. Due to the stirring, the…

We study the problem of stability of chiral states, also known as problem of chirality, within the framework of a two-dimensional approximation of a symmetric double-well potential. We show how the symmetry breaking of the potential due to…

Chirality describes the asymmetry between an object and its mirror image and manifests itself in diverse functionalities across all scales of matter - from molecules and aggregates to thin films and bulk chiral materials. A particularly…