A parallel algorithm for the enumeration of benzenoid hydrocarbons
نویسندگان
چکیده
منابع مشابه
A parallel algorithm for the enumeration of benzenoid hydrocarbons
We present an improved parallel algorithm for the enumeration of fixed benzenoids Bh containing h hexagonal cells. We can thus extend the enumeration of Bh from the previous best h = 35 up to h = 50. Analysis of the associated generating function confirms to a very high degree of certainty that Bh ∼ Aκh/h and we estimate that the growth constant κ = 5.161930154(8) and the amplitude A = 0.280849...
متن کاملEstrada Index of Benzenoid Hydrocarbons
A structure-descriptor EE, recently proposed by Estrada, is examined. If λ1, λ2, . . . ,λn are the eigenvalues of the molecular graph, then EE = n ∑ i=1 eλi . In the case of benzenoid hydrocarbons with n carbon atoms and m carbon-carbon bonds, EE is found to be accurately approximated by means of the formula a1 n cosh (√ 2m/n ) +a2, where a1 ≈ 1.098 and a2 =−0.64 are empirically determined fitt...
متن کاملOpen-Shell Benzenoid Polycyclic Hydrocarbons
Graphene has been found to be an attractive material since its discovery in 2004 and has drawn enormous interest among researchers owing to its intrinsic electronic and magnetic properties. An indefinitely large graphene sheet, if cut along the two edge directions, can generate two distinct, well-defined small graphene nanoribbons (GNRs), which may be classified into “zigzag” edge (1, transpoly...
متن کاملAn Algorithm for the Calculation of the Hyper-Wiener Index of Benzenoid Hydrocarbons
An algorithm for the calculation of the hyper-Wiener index (WW) of benzenoid hydrocarbons (both cata- and pericondensed) is described, based on the consideration of pairs of elementary cuts of the corresponding benzenoid graph B. A pair of elementary cuts partitions the vertices of B into four classes. WW is expressed as a sum of terms of the form n11n22 + n12n21, each associated with a pair of...
متن کاملAn Algorithm for the Calculation of the Szeged Index of Benzenoid Hydrocarbons
The Szeged index (Sz) is a recently proposed1q2 structural descriptor, based on the distances of the vertices of the molecular graph. In order to be able to study the properties of this novel topological index it would be advantageous to possess an easy method for its calculation. The calculation of Sz directly from its definition (see below) is quite cumbersome, especially in the case of large...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Statistical Mechanics: Theory and Experiment
سال: 2009
ISSN: 1742-5468
DOI: 10.1088/1742-5468/2009/02/p02065