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On the Hosoya index for the molecular graphs of helicenes
index of the molecular graphs of helicenes as a function of the number of hexagonsThe matching of an undirected graph G=(V,E) is a subset M of E such that no two edges of M are adjacent in G. The Hosoya index of a grap...
Applied mathematics
- 2018 •
- D
Rok uplatnění
D - Stať ve sborníku
The Fibonacci numbers for the molecular graphs of linear phenylenes
The concept of the Fibonacci number of an undirected graph G=(V,E) refers to the number of independent vertex subsets U of V such that no two vertices from U are adjacent in G. In this paper the Fibonacci numbers of molecular gr...
BA - Obecná matematika
- 2016 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
On the Fibonacci numbers of the molecular graphs of some bent phenylenes
The Fibonacci number f (G) of a graph G = (V;E) is defined as the number of all subsets U of V such that no two vertices in U are adjacent. Phenylenes represent a class of condensed polycyclic conjugated compounds which have the molecula...
Applied mathematics
- 2018 •
- JSC
Rok uplatnění
JSC - Článek v periodiku v databázi SCOPUS
Wiener polynomial and some topological indices of a graph
The Wiener polynomial is one of the polynomials which characterize the structure of a molecular graph. The topological indices which are referred to the distance matrix of a graph are studied. A computer program was created...
BA - Obecná matematika
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Wiener polynomial and some topological indices of a graph
The Wiener polynomial is one of the polynomials which characterize the structure of a molecular graph. The topological indices which are referred to the distance matrix of a graph are studied. A computer program was created...
BA - Obecná matematika
- 2007 •
- D
Rok uplatnění
D - Stať ve sborníku
Polygonal knots and graphs
A knot is a simple closed curve in space, a link is a finite number of pairwise disjoint (may be somehow knotted) closed space curves. There are interesting or even surprising applications in molecular biology and organic chemistry, in codin...
BA - Obecná matematika
- 2010 •
- Jx
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Polygonal knots and graphs
"A knot is a simple closed curve in space, a link is a finite number of pairwise disjoint (may be somehow knotted) closed space curves. There are interesting or even surprising applications in molecular biology and organic chemistry, in codi...
BA - Obecná matematika
- 2010 •
- D
Rok uplatnění
D - Stať ve sborníku
Parallel low-memory quasi-Newton optimization algorithm for molecular structure
We present a novel parallel gradient optimization algorithm designed for the optimization of molecular geometry - the parallel preconditioned LBFGS (PP-LBFGS) method. In each step, several additional gradient calculations (performed in paral...
CF - Fyzikální chemie a teoretická chemie
- 2013 •
- Jx •
- Link
Rok uplatnění
Jx - Nezařazeno - Článek v odborném periodiku (Jimp, Jsc a Jost)
Výsledek na webu
QSPR/QSAR Analyses by Means of the CORAL Software: Results, Challenges, Perspectives
. The Monte Carlo method is the basis of this approach. Simplified Molecular Input-Line Entry System (SMILES) is used as the representation of the molecular structure. The conversion of SMILES into the molecular graph
Physical chemistry
- 2015 •
- C •
- Link
Rok uplatnění
C - Kapitola v odborné knize
Výsledek na webu
The Fibonacci numbers for the molecular graphs of two types of bent hexagonal chains
The Fibonacci number of an undirected graph G=(V,E) is given by the number of subsets U of V such that no two vertices in U are adjacent. This number is one of the most popular topological indices in chemistry, which is called as the Merrifi...
Applied mathematics
- 2017 •
- D
Rok uplatnění
D - Stať ve sborníku
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