From molecular modelling to nanotechnology and clean energy

0433513 - ÚOCHB 2015 PL eng J - Journal Article
Kupka, T. - Stachów, M. - Nieradka, M. - Radula-Janik, K. - Stobinski, L. - Kaminský, Jakub - Sauer, S. P. A.
From molecular modelling to nanotechnology and clean energy.
Chemik. Roč. 68, č. 4 (2014), s. 288-295. ISSN 0009-2886
Grant - others:GA MŠk(CZ) LM2010005
Keywords : mollecular modelling * nanocarbons * fullerene * DFT * nanotubes
Subject RIV: CF - Physical ; Theoretical Chemistry

In the times of worldwide energetic crisis and catastrophic threat of depletion of fossil resources as energy source, it is important to find new alternative energy sources and methods for energy storage. Carbon nanotubes, graphenes and fullerenes have become most promising materials of 21st century. Moreover, conductive polymer materials might be use for conversion of solar energy to electricity. Molecular modelling allows to precisely predict physical and chemical properties of chemical compounds and materials that might be potentially applied in modern power industry (i.a. carbazoles, carbon nanotubes, graphenes and fullerenes). The article presents examples of molecular modelling application for prediction of spectroscopic parameters.
Permanent Link: http://hdl.handle.net/11104/0237787