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One-Two Descriptor (CROSBI ID 179803)

Prilog u časopisu | izvorni znanstveni rad | međunarodna recenzija

Vukičević, Damir ; Bralo, Marin ; Klarić, Ana ; Markovina, Antonija ; Spahija, Dina ; Tadić, Ana ; Žilić, Ana One-Two Descriptor // Journal of mathematical chemistry, 48 (2010), 2; 395-400. doi: 10.1007/s10910-010-9681-7

Podaci o odgovornosti

Vukičević, Damir ; Bralo, Marin ; Klarić, Ana ; Markovina, Antonija ; Spahija, Dina ; Tadić, Ana ; Žilić, Ana

engleski

One-Two Descriptor

In this paper, we introduce the one-two descriptor. The one-two descriptors is the sum of the vertex contributions such that each pendant vertex contributes 1, each vertex of degree two adjacent to pendant vertex contributes 2, and each vertex of degree higher than two also contributes 2. We test this descriptor on the benchmark data set of the octane isomers proposed by the International Academy of Mathematical Chemistry. We show that this descriptor is a good predictor of the heat capacity at P constant (CP) and of the total surface area (TSA). Linear model predictions for both these properties are better then predictions of any of the benchmark descriptors proposed by International Academy of Mathematical Chemistry. Linear model predictions of TSA are also better then predictions of any of Adriatic descriptors, while linear model predictions of CP are not as good as predictions by Adriatic descriptor called inverse sum lordeg index. We also analyze the mathematical properties of this descriptor and we find tight upper and lower bounds in the families of the trees with n vertices and the chemical trees with n vertices.

molecular descriptor; extremal graph theory

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Podaci o izdanju

48 (2)

2010.

395-400

objavljeno

0259-9791

10.1007/s10910-010-9681-7

Povezanost rada

Kemija, Matematika

Poveznice
Indeksiranost