Presently, quantum chemical calculations are widely used to generate extensive data sets for machine learning applications; however, generally, these only include information on equilibrium structures and some close conformers. Exploration of potential energy surfaces provides important ground transition states, but analysis such is complicated due the number possible reaction pathways. Here, w...

Quantum-chemical fragmentation methods offer an efficient approach for the treatment of large proteins, in particular if local target quantities such as protein–ligand interaction energies, enzymatic reaction or spectroscopic properties embedded chromophores are sought. However, accuracy that is achievable intricately depends on how protein partitioned into smaller fragments. While commonly emp...

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Abstract Topological indices of nanotubes are numerical descriptors that are derived from graph of chemical compounds. Such indices based on the distances in graph are widely used for establishing relationships between the structure of nanotubes and their physico-chemical properties. The Szeged index is obtained as a bond additive quantity where bond contributions are given as the product of th...

Objects can be said to be structured when their representation also contains their parts. While OWL in general can describe structured objects, description graphs are a recent, decidable extension to OWL which support the description of classes of structured objects whose parts are related in complex ways. Classes of chemical entities such as molecules, ions and groups (parts of molecules) are ...

In this paper we discuss the question of how to decide when a system of chemical reactions is incapable of admitting multiple equilibria. Our results relate previously described linear algebraic and graph theoretic conditions for injectivity of chemical reaction systems. After developing a translation between the two formalisms, we show that a graph-theoretic test developed earlier in the conte...

the annihilating-ideal graph of a commutative ring $r$ is denoted by $ag(r)$, whose vertices are all nonzero ideals of $r$ with nonzero annihilators and two distinct vertices $i$ and $j$ are adjacent if and only if $ij=0$. in this article, we completely characterize rings $r$ when $gr(ag(r))neq 3$.

a connected graph g is said to be neighbourly irregular graph if no two adjacent vertices of g have same degree. in this paper we obtain neighbourly irregular derived graphs such as semitotal-point graph, k^{tℎ} semitotal-point graph, semitotal-line graph, paraline graph, quasi-total graph and quasivertex-total graph and also neighbourly irregular of some graph products.

in this paper, we introduce the notions of product vague graph, balanced product vague graph, irregularity and total irregularity of any irregular vague graphs and some results are presented. also, density and balanced irregular vague graphs are discussed and some of their properties are established. finally we give an application of vague digraphs.