Results 21 to 30 of about 446,524 (307)
On molecular graphs and digraphs of annulenes and their spectra [PDF]
Journal of the Serbian Chemical Society, 2001 Amolecular graph, consisting of undirected edges, can be represented as a sum of two digraphs, consisting of oppositely oriented directed edges. In the case of annulenes, the eigenvalue spectrum of the molecular graph is equal to the sum of the ...
Gutman Ivan, Plath Peter J.
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On the Partition Dimension of Tri-Hexagonal α-Boron Nanotube
IEEE Access, 2021 The production of low-cost, small in size, and high in efficiency objects is the topic of research in almost all scientific fields, especially of engineering. In this scenario, nanotechnology becomes of great importance. To achieve these tasks, one needs
Ayesha Shabbir, Muhammad Azeem
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Molecular cartooning with knowledge graphs
Frontiers in Bioinformatics, 2022 Molecular “cartoons,” such as pathway diagrams, provide a visual summary of biomedical research results and hypotheses. Their ubiquitous appearance within the literature indicates their universal application in mechanistic communication. A recent survey of pathway diagrams identified 64,643 pathway figures published between 1995 and 2019 with 1,112,551
Brook E. Santangelo +3 more
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Linear representation of graphs: applications to molecular graphs
Match - Communications in Mathematical and in Computer Chemistry, 2022 Abstract In this article we build a linear representation starting from a multigraph; this allows us to give an algebraic view of the multi-graph we are studying. We show that two isomorphic multi-graphs give equivalent representations ; conversely two equivalent representations give isomorphic multigraphs.
Ashrafi, Ali +2 more
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Constructing NSSD Molecular Graphs
Croatica Chemica Acta, 2016 A graph is said to be non-singular if it has no eigenvalue equal to zero; otherwise it is singular. Molecular graphs that are non-singular and also have the property that all subgraphs of them obtained by deleting a single vertex are themselves singular, known as NSSD graphs, are of importance in the theory of molecular π-electron conductors; NSSD ...
Gutman, Ivan +3 more
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Chemical applications of the Laplacian spectrum. VI On the largest Laplacian eigenvalue of alkanes [PDF]
Journal of the Serbian Chemical Society, 2002 The largest Lapacian eigenvalue µ1 of the molecular graph is a quantity important in the theory of the photoelectron spectra of saturated hydrocarbons.
Gutman Ivan +2 more
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Molecules, 2022 Entropy is a thermodynamic function in chemistry that reflects the randomness and disorder of molecules in a particular system or process based on the number of alternative configurations accessible to them.
Muhammad Usman Ghani +5 more
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Graph neural networks accelerated molecular dynamics
The Journal of Chemical Physics, 2022 Molecular Dynamics (MD) simulation is a powerful tool for understanding the dynamics and structure of matter. Since the resolution of MD is atomic-scale, achieving long timescale simulations with femtosecond integration is very expensive. In each MD step, numerous iterative computations are performed to calculate energy based on different types of ...
Zijie Li +3 more
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Testing the quality of molecular structure descriptors. Vertex-degree-based topological indices [PDF]
Journal of the Serbian Chemical Society, 2013 The correlation ability of 20 vertex-degree-based topological indices, occurring in the chemical literature, is tested for the case of standard heats of formation and normal boiling points of octane isomers. It is found that the correlation ability of
Gutman Ivan, Tošović Jelena
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Target-Aware Molecular Graph Generation
, 2023 Generating molecules with desired biological activities has attracted growing attention in drug discovery. Previous molecular generation models are designed as chemocentric methods that hardly consider the drug-target interaction, limiting their practical applications.
Tan, Cheng, Gao, Zhangyang, Li, Stan Z.
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