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Prirejanja v kemijskih grafih in njihova preštevanja : magistrsko delo
ID Grad, Simon (Author), ID Klavžar, Sandi (Mentor) More about this mentor... This link opens in a new window

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Abstract
Delo obravnava štetje prirejanj v grafih s poudarkom na njihovi uporabi v kemijski teoriji grafov, kjer prirejanja ustrezajo Kekuléjevim strukturam molekul in določajo njihovo aromatsko stabilnost. Glavni problem je izračun Hosoyevega indeksa, ki je pomemben molekulski deskriptor fizikalno-kemijskih lastnosti spojin. Ker je štetje prirejanj v splošnih grafih računsko zahtevno, saj problem štetja popolnih prirejanj in posledično splošnih $k$-prirejanj) sodi v razred #P-polnih problemov, se delo osredotoča na specifične razrede grafov. Z učinkovitimi metodami, med katerimi osrednjo vlogo igra metoda prenosnih matrik, lahko za te razrede izračunamo Hosoyev indeks v polinomskem času. Te metode preko rekurzivnih zvez omogočajo izračun Hosoyevega indeksa za kompleksne grafe, take so benzenoidne in koronoidne verige, ciklični sistemi ter zaporedno amalgamirani grafi.

Language:Slovenian
Keywords:kemijska teorija grafov, prirejanje, štetje prirejanj, Hosoyev indeks, $k$-prirejanje, metoda prenosnih matrik
Work type:Master's thesis/paper
Typology:2.09 - Master's Thesis
Organization:FMF - Faculty of Mathematics and Physics
Year:2026
PID:20.500.12556/RUL-184957 This link opens in a new window
UDC:519.17
COBISS.SI-ID:285044483 This link opens in a new window
Publication date in RUL:18.07.2026
Views:235
Downloads:110
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Secondary language

Language:English
Title:Matchings in chemical graphs and their counting
Abstract:
The thesis examines the counting of matchings in graphs, focusing on their application in chemical graph theory, where matchings correspond to the Kekulé structures of molecules and determine their aromatic stability. The primary objective is the calculation of the Hosoya index, a molecular descriptor that encodes structural information relevant to the physicochemical properties of compounds. Since counting matchings in general graphs is computationally hard, as the problem of counting perfect matchings (and consequently general $k$-matchings) belongs to the class of #P-complete problems, the work focuses on specific graph classes. Using efficient methods, among which the transfer matrix method plays a central role, the Hosoya index for these classes can be computed in polynomial time. Through recursive relations, these methods enable calculation of the Hosoya index for complex graphs, such as benzenoid and coronoid chains, cyclic systems, and successively amalgamated graphs.

Keywords:chemical graph theory, matching, counting matchings, Hosoya index, $k$-matching, transfer matrix method

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