Related papers: Edge Irregularity Strength: A Complementary Descri…
We investigate the \textit{edge group irregularity strength} ($es_g(G)$) of graphs, i.e. the smallest value of $s$ such that taking any Abelian group $\mathcal{G}$ of order $s$, there exists a function $f:V(G)\rightarrow \mathcal{G}$ such…
The generation of drug-like molecules is crucial for drug design. Existing reinforcement learning (RL) methods often overlook structural information. However, feature engineering-based methods usually merely focus on binding affinity…
The concepts of geometric-arithmetic and harmonic indices were introduced in the area of chemical graph theory recently. They have proven to correlate well with physical and chemical properties of some molecules. The aim of this paper is to…
We report results on the effect of a non-sharp and disordered potential in Quantum Well Infrared Photodetectors (QWIP). Scanning electronic transmission microscopy is used to measure the alloy profile of the structure which is shown to…
Surface elasticity is central to understanding the mechanics and stability of surfaces and interfaces. It is characterized by quantities such as surface tension, residual surface stress, and surface stiffness, however their analytical…
The atom-bond connectivity (ABC) index is a degree-based molecular structure descriptor that can be used for modelling thermodynamic properties of organic chemical compounds. Motivated by its applicable potential, a series of investigations…
Atomic-scale mapping of the chemical elements in materials is now possible using aberration-corrected electron microscopes but delocalization and multiple scattering can confound image interpretation. Here we report atomic-resolution…
The incompatibility of linearized piecewise smooth strain field, arising out of volumetric and surface densities of topological defects and metric anomalies, is investigated. First, general forms of compatibility equations are derived for a…
A numerical parameter, known as a topological index, is employed to represent the molecular structure of a compound by considering its graph-theoretical properties. In the study of quantitative structure-activity relationships (QSAR) and…
The concept of geometric-arithmetic index was introduced in the chemical graph theory recently, but it has shown to be useful. The aim of this paper is to obtain new inequalities involving the geometric-arithmetic index $GA_1$ and…
A simulation can stand its ground against experiment only if its prediction uncertainty is known. The unknown accuracy of interatomic potentials (IPs) is a major source of prediction uncertainty, severely limiting the use of large-scale…
Grain boundaries are topological defects that often have a disordered character. Disorder implies that understanding general trends is more important than accurate investigations of individual grain boundaries. Here we present trends in the…
Predicting relaxed atomic structures of chemically complex materials remains a major computational challenge, particularly for high-entropy systems where traditional first-principles methods become prohibitively expensive. We introduce the…
Let $G=(V,E)$ be a simple graph. The concept of Inverse symmetric division deg index $(ISDD)$ was introduced in the chemical graph theory very recently. In spite of this, a few papers have already appeared with this index in the literature.…
Topological indices have important role in theoretical chemistry for QSPR researches. Among the all topological indices the Randi\'c and the Zagreb indices have been used more considerably than any other topological indices in chemical and…
The application of topology, a branch of mathematics, to the study of electronic states in crystalline materials has had a revolutionary impact on the field of condensed matter physics. For example, the development of topological band…
We numerically investigate quantum rings in graphene and find that their electronic properties may be strongly influenced by the geometry, the edge symmetries and the structure of the corners. Energy spectra are calculated for different…
Analysis of chemical graphs is a major research topic in computational molecular biology due to its potential applications to drug design. One approach is inverse quantitative structure activity/property relationship (inverse QSAR/QSPR)…
Topological feature has become an intensively studied subject in many fields of physics. As a witness of topological phase, the edge states are topologically protected and may be helpful in quantum information processing. In this paper, we…
Nuclides sharing the same mass number (isobars) are observed ubiquitously along the stability line. While having nearly identical radii, stable isobars can differ in shape, and present in particular different quadrupole deformations. We…