A unified fixed point approach to study the existence of solutions for a class of fractional boundary value problems arising in a chemical graph theory. [PDF]
PLoS One, 2022 A theory of chemical graphs is a part of mathematical chemistry concerned with the effects of connectedness in chemical graphs. Several researchers have studied the solutions of fractional differential equations using the concept of star graphs.
Sintunavarat W, Turab A.
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A computational approach to drug design for multiple sclerosis via QSPR modeling, chemical graph theory, and multi-criteria decision analysis. [PDF]
BMC ChemMultiple sclerosis (MS) is a complex autoimmune disease of the central nervous system with an unknown etiology. While disease-modifying therapies can slow progression, there is a need for more effective treatments.
Farooq FB +4 more
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Graph Theory Applied to Plasma Chemical Reaction Engineering [PDF]
Plasma Chemistry and Plasma Processing, 2021 AbstractThis work explores the following applications of graph theory to plasma chemical reaction engineering: assembly of a weighted directional graph with the key addition of reaction nodes, from a published set of reaction data for air; graph visualisation for probing the reaction network for potentially useful or problematic reaction pathways ...
Thomas Holmes +2 more
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Selected Theorems in Chemical Graph Theory
Croatica Chemica Acta, 2016 Ivan Gutman: Selected Theorems in Chemical Graph Theory Mathematical Chemistry Monographs, Vol. 18 Faculty of Science, University of Kragujevac, Kragujevac (Serbia), 2017 168 + VII pages ◦ ISBN 978-86-6009-019 ...
Nenad Trinajstić
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WIREs Computational Molecular ScienceAbstractGraph 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 ...
Leonardo S. G. Leite +4 more
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Chemical Graph Theory for Property Modeling in QSAR and QSPR—Charming QSAR & QSPR [PDF]
Mathematics, 2020 Quantitative structure-activity relationship (QSAR) and Quantitative structure-property relationship (QSPR) are mathematical models for the prediction of the chemical, physical or biological properties of chemical compounds.
Paulo C. S. Costa +3 more
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Review on Chemical Graph Theory and Its Application in Computer-Assisted Structure Elucidation
, 2021 The chemical graph theory is a subfield of mathematical chemistry which applies classic graph theory to chemical entities and phenomena. Chemical graphs are main data structures to represent chemical structures in cheminformatics.
Mehmet Aziz Yirik +4 more
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Application of Chemical Graph Theory for Automated Mechanism Generation [PDF]
Journal of Chemical Information and Computer Sciences, 2002 We present an application of the chemical graph theory approach for generating elementary reactions of complex systems. Molecular species are naturally represented by graphs, which are identified by their vertices and edges where vertices are atom types and edges are bonds. The mechanism is generated using a set of reaction patterns (sub-graphs). These
Artur, Ratkiewicz, Thanh N, Truong
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Prediction of Standard Combustion Enthalpy of Organic Compounds Combining Machine Learning and Chemical Graph Theory: A Strategy. [PDF]
ACS OmegaSaviñon-Flores F +5 more
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Analysis of Chemical Engineering Curricula Using Graph Theory [PDF]
2024 ASEE Annual Conference & Exposition ProceedingsChemical engineering is a complex interconnected major. Just as chemical engineers have broken complex processes into unit operations, the chemical engineering curriculum has been broken up into courses. The organization of these courses varies amongst institutions and are based on years of prior teaching and research.
Blake Lopez
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