相关论文: Simple Alcohols with the Lowest Normal Boiling Poi…
We describe a simple ansatz to approximate the low temperature behavior of proteins and peptides by a mean-field-like model which is analytically solvable. For a small peptide some thermodynamic quantities are calculated and compared with…
Wiener index and Harary index are two classic and well-known topological indices for the characterization of molecular graphs. Recently, Yu et al. \cite{YYSX} established some sufficient conditions for a graph to be pancyclic in terms of…
In theoretical chemistry molecular structure descriptors are used for modeling physico-chemical, pharmacological, toxicologic, biological and other properties of chemical compounds. In this paper we study distance-based graph invariants and…
We present an efficient criterion for probing the critical temperature of hydrogen based superconductors. We start by expanding the applicability of 3D descriptors of electron localization to superconducting states within the framework of…
The polytropic (adiabatic) index for pure hydrogen plasma is analytically calculated as function of reciprocal temperature and degree of ionization. Additionally, the polytropic index is graphically represented as a function of temperature…
Local bond order parameters based on spherical harmonics, also known as Steinhardt order parameters, are often used to determine crystal structures in molecular simulations. Here we propose a modification of this method in which the complex…
The aim of this paper is to obtain new inequalities for a large family of topological indices restricted to unicyclic graphs and to characterize the set of extremal unicyclic graphs with respect to them. This family includes variable first…
Carbon nanotube Y-junctions are of great interest to the next generation of innovative multi-terminal nanodevices. Topological indices are graph-theoretically based parameters that describe various structural properties of a chemical…
We present a new model of warm dense matter that represents an intermediate approach between the relative simplicity of ''one-ion'' average atom models and the more realistic but computationally expensive ab initio simulation methods.…
The Wiener index of a graph is the sum of all the distances between any pair of vertices. We aim to describe graphs which minimize the Wiener index among all unicyclic graphs with fixed girth and given degree sequence. Depending on where…
The terminal Wiener index of a tree is the sum of distances for all pairs of pendent vertices, which recently arises in the study of phylogenetic tree reconstruction and the neighborhood of trees. This paper presents a sharp upper and lower…
We explore the dependence of a wide set of properties of monohydric alcohols on temperature by using the isobaric-isothermal molecular dynamics computer simulations. Namely, methanol (MeOH), ethanol (EtOH) and 1-propanol (PrOH) alcohols are…
Topological constraint theory has become an increasingly popular tool to predict the compositional dependence of glass properties or pinpoint promising compositions with tailored functionalities. This approach reduces complex disordered…
The persistent problem posed by the glass transition is to develop a general atomic level description of a solidification process that is not associated with any change in the symmetry of the atomic structure. The answer proposed in this…
Motivated by the recently introduced topological index, the Somber index, we define a new topological index of a graph in this paper, we call it Sombor coindex. The Sombor coindex is defined by considering analogous contributions from the…
We consider the problem of detecting anomalies in a large dataset. We propose a framework called Partial Identification which captures the intuition that anomalies are easy to distinguish from the overwhelming majority of points by…
Topological materials present unconventional electronic properties that make them attractive for both basic science and next-generation technological applications. The majority of currently known topological materials have been discovered…
Vertex-degree-based topological indices have recently gained a lot of attention from mathematical chemists. One such index that we focus on in this paper is called Sombor index. After its definition in late 2020, the Sombor index was…
Two different types of experiments were performed. In the first experiment, we studied the low-temperature condensation of vaporized graphite inside bulk liquid helium, while in the second experiment, we studied the condensation of single…
Recently, a bond-additive topological descriptor, named as the Mostar index, has been introduced as a measure of peripherality in networks. For a connected graph $G$, the Mostar index is defined as $Mo(G) = \sum_{e=uv \in E(G)} |n_u(e) -…