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We perform an extensive computational study of binary mixtures of water and short-chain alcohols resorting to two-scale potential models to account for the singularities of hydrogen bonded liquids. Water molecules are represented by a well…
The automatic analysis of chemical literature has immense potential to accelerate the discovery of new materials and drugs. Much of the critical information in patent documents and scientific articles is contained in figures, depicting the…
The Wiener index is defined as the sum of distances between all unordered pairs of vertices in a graph. It is one of the most recognized and well-researched topological indices, which is on the other hand still a very active area of…
We consider the configuration model and the uniform simple graph with given degree sequence $\boldsymbol{d}=\left(d_i\right)_{i=1}^n$. We derive quantitative bounds for the errors in (i) joint normal-Poisson approximation to the numbers of…
A Weyl point in a superconducting nanostructure is a generic minimum model of a topological singularity at low energies. We connect the nanostructure to normal leads thereby immersing the topological singularity in the continuous spectrum…
Let $\mathcal {T}^{\Delta}_n$ denote the set of trees of order $n$, in which the degree of each vertex is bounded by some integer $\Delta$. Suppose that every tree in $\mathcal {T}^{\Delta}_n$ is equally likely. For any given subtree $H$,…
For a simple graph, we introduce a notion of the star sequence and prove that the star sequence and the frequently sequences of a graph are inverses of each other from a combinatorial point of view. As a consequence, we express the general…
Asymptotic separation index is a parameter that measures how easily a Borel graph can be approximated by its subgraphs with finite components. In contrast to the more classical notion of hyperfiniteness, asymptotic separation index is…
The atoms of the Schanuel topos can be described as the pairs $(n,G)$ where $n$ is a finite set and $G$ is a subgroup of $\operatorname{Aut}(n)$. We give a general criterion on an atomic site ensuring that the atoms of the topos of sheaves…
The hydrogen-bonded structure of methanol-water mixtures is investigated over the entire alcohol concentration range (from $x_{\mathrm{Methanol}}=$ 0.1 to 1.0) at several temperatures, from 300 K down to the freezing point of the given…
We consider chemical graphs that are defined as connected graphs of maximum degree at most 3. We characterize the extremal graphs, meaning those that maximize or minimize 33 degree-based topological indices. This study shows that five graph…
The first multiplicative Zagreb index $\Pi_1$ of a graph $G$ is the product of the square of every vertex degree, while the second multiplicative Zagreb index $\Pi_2$ is the product of the products of degrees of pairs of adjacent vertices.…
In the study of topological indices two negative correlations are well known: that between the number of subtrees and the Wiener index (sum of distances), and that between the Merrifield-Simmons index (number of independent vertex subsets)…
We develop intuitive metrics for quantifying complex nucleating systems under confinement. These are shown to arise naturally from the analysis of the topological ring network, and are amenable for use as order parameters for such systems.…
The eccentric connectivity index of a connected graph $G$ is the sum over all vertices $v$ of the product $d_{G}(v) e_{G}(v)$, where $d_{G}(v)$ is the degree of $v$ in $G$ and $e_{G}(v)$ is the maximum distance between $v$ and any other…
The Steiner distance in a graph, introduced by Chartrand et al. in 1989, is a natural generalization of the concept of classical graph distance. For a connected graph $G$ of order at least 2 and $S\subseteq V(G)$, the Steiner distance…
The second Zagreb index of a graph G is denoted by $M_2(G)=\sum_{uv\in E(G)}d(u)d(v)$. In this paper, we investigate properties of the extremal graphs with the maximum second Zagreb indices with given graphic sequences, in particular…
A new method for solving small X-ray structures with up to couple of hundreds of atoms in the unit cell has been developed. The method works by locating atoms one-by-one via global minimization of a newly defined single-atom R1 factor in…
Carbon, as one of the most common element in the earth, constructs hundreds of allotropic phases to present rich physical nature. In this work, by combining the ab inito calculations and symmetry analyses method, we systematically study a…
When considering a graph problem from a parameterized point of view, the parameter chosen is often the size of an optimal solution of this problem (the "standard" parameter). A natural subject for investigation is what happens when we…