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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
Measuring the Energy for the molecular graphs of antiviral agents: Hydroxychloroquine, Chloroquine and Remdesivir
We consider the energy for the molecular graphs of antiviral agents like Hydroxychloroquine, Remdesivir and Chloroquine. These drugs play a vital role in the treatment of COVID-19. LetGG andG be the n-dimensional graphs of ...
Education
- 2024 •
- Jimp •
- Link
Rok uplatnění
Jimp - Článek v periodiku v databázi Web of Science
Výsledek na webu
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
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
GraphSPNs: Sum-Product Networks Benefit From Canonical Orderings
and chemically valid molecular graphs, being competitive to, and sometimes even better than complex probability distributions over graphs. However, they are intractable and thus resorting to approximations. Therefore, we p...
Computer sciences, information science, bioinformathics (hardware development to be 2.2, social aspect to be 5.8)
- 2024 •
- O •
- Link
Rok uplatnění
O - Ostatní výsledky
Výsledek na webu
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