A systematic algorithm capable to yield open molecular knots: Application to alkanes, polyethylene oxides and peptides

 
This item is provided by the institution :
University of Ioannina
Repository :
Repository of UOI Olympias
see the original item page
in the repository's web site and access all digital files if the item*
share



2007 (EN)
A systematic algorithm capable to yield open molecular knots: Application to alkanes, polyethylene oxides and peptides (EN)

Krinas, C. S. (EN)

Πανεπιστήμιο Ιωαννίνων. Σχολή Θετικών Επιστημών. Τμήμα Χημείας (EL)
Krinas, C. S. (EN)

We propose an algorithm that is capable to produce open knotted alkanes, polyethylene oxides and peptides with high or low steric energy at will. The proposed method is quite efficient for small chain lengths, where all other methods fail. The results are validated by applying high level ab initio calculations for selected molecular knots (HF, DFT and MP2). These compounds present substantial interest in the design of new high-tech materials with specific properties. (c) 2006 Elsevier B.V. All rights reserved. (EN)

trefoil knot (EN)

Πανεπιστήμιο Ιωαννίνων (EL)
University of Ioannina (EN)

Chemical Physics Letters (EN)

English

2007

<Go to ISI>://000243900700032



*Institutions are responsible for keeping their URLs functional (digital file, item page in repository site)