Modern chemical graph theory

Leite, Leonardo S. G.; Banerjee, Swarup; Wei, Yihui; Elowitt, Jackson; Clark, Aurora E.

doi:10.1002/wcms.1729

Modern chemical graph theory

Journal Article · Wed Sep 18 00:00:00 EDT 2024 · Wiley Interdisciplinary Reviews: Computational Molecular Science

DOI:https://doi.org/10.1002/wcms.1729· OSTI ID:2447040

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Department of Chemistry University of Utah Salt Lake City Utah USA

Abstract

Graph theory has a long history in chemistry. Yet as the breadth and variety of chemical data is rapidly changing, so too do graph encoding methods and analyses that yield qualitative and quantitative insights. Using illustrative cases within a basic mathematical framework, we showcase modern chemical graph theory's utility in Chemists' analysis and model development toolkit. The encoding of both experimental and simulation data is discussed at various levels of granularity of information. This is followed by a discussion of the two major classes of graph theoretical analyses: identifying connectivity patterns and partitioning methods. Measures, metrics, descriptors, and topological indices are then introduced with an emphasis upon enhancing interpretability and incorporation into physical models. Challenging data cases are described that include strategies for studying time dependence. Throughout, we incorporate recent advancements in computer science and applied mathematics that are propelling chemical graph theory into new domains of chemical study.

This article is categorized under:

Molecular and Statistical Mechanics > Molecular Dynamics and Monte‐Carlo Methods

Structure and Mechanism > Computational Materials Science

Structure and Mechanism > Molecular Structures

View Accepted Manuscript (Publisher)

Sponsoring Organization:: USDOE

Grant/Contract Number:: SC0001815

OSTI ID:: 2447040

Alternate ID(s):: OSTI ID: 2575954

Journal Information:: Wiley Interdisciplinary Reviews: Computational Molecular Science, Journal Name: Wiley Interdisciplinary Reviews: Computational Molecular Science Journal Issue: 5 Vol. 14; ISSN 1759-0876

Publisher:: Wiley Blackwell (John Wiley & Sons)Copyright Statement

Country of Publication:: United States

Language:: English

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Modern chemical graph theory

Journal Article · Sun Sep 01 00:00:00 EDT 2024 · Wiley Interdisciplinary Reviews: Computational Molecular Science · OSTI ID:2575954

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