Aromaticity has been lately in the center of attention of chemists with books [1-3], journal special issues [4-10], reviews [11, 12], and publications (these are too numerous to cite). The discoveries of fullerenes, nanotubes, nanocones, and nanotori as well as the recent techniques for obtaining graphene sheets with monatomic thickness and astounding properties have enlarged our views about th...

This work is devoted to modeling the dynamics of large molecules. The key issue in real molecular systems correctly represent temperature system using available theoretical tools. In most works on dynamics, vibrations atoms inside a molecule are modeled with enviable persistence, which has nothing do physical temperature. These energy internal molecule. Therefore, it should not be present probl...

Here we continue our previous exploratory work [Huhtala et al., Comput. Phys. Commun. 146 (2002) 30] in investigating carbon nanotube structures under different bending strain conditions by using large-scale molecular dynamics simulations. On the one hand bending strain is obtained by forcing nanotubes of different chirality to a closed toroidal configuration and on the other hand by bending a ...

Abstract: The Hosoya polynomial of a molecular graph G is defined as ∑ ⊆ = ) ( } , { ) , ( ) , ( G V v u v u d G H λ λ , where d(u,v) is the distance between vertices u and v. The first derivative of H(G,λ) at λ = 1 is equal to the Wiener index of G, defined as ∑ ⊆ = ) ( } , { ) , ( ) ( G V v u v u d G W . The second derivative of ) , ( 2 1 λ λ G H at λ = 1 is equal to the hyper-Wiener index, d...

Colloidal noble metal (plasmonic) nanostructures are finding increasing use in a variety of photothermal applications that range from nanoparticle synthesis to bioimaging to medical therapy. In many applications, a pulsed laser is used to excite the plasmonic nanostructures at their plasmon resonant frequency, which results in a peak absorption of incident photons and highly localized (sub-wave...