Carbon atoms self-assemble into the famous soccer-ball shaped Buckminsterfullerene (C(60)), the smallest fullerene cage that obeys the isolated-pentagon rule (IPR). Carbon atoms self-assemble into larger (n > 60 vertices) empty cages as well-but only the few that obey the IPR-and at least 1 small fullerene (n <or= 60) with adjacent pentagons. Clathrin protein also self-assembles into small full...

The H1N1 influenza A virus, which originated in swine, caused a global pandemic in 2009, and the highly pathogenic H5N1 avian influenza virus has also caused epidemics in Southeast Asia in recent years. Thus, the threat from influenza A remains a serious global health issue, and novel drugs that target these viruses are highly desirable. Influenza A RNA polymerase consists of the PA, PB1, and P...

Fullerenes have attracted considerable attention due to their unique chemical structure and potential applications which has opened wide venues for possible human exposure to various fullerene types. Therefore, in depth knowledge of how fullerene may interfere with various cellular processes becomes quite imperative. The present study was designed to investigate how the presence of fullerene af...

The first T(d)-symmetric lutetium metallofullerene, Lu(2)@C(76), has been synthesized, isolated, and characterized. Because of the charge transfer from the encapsulated Lu atoms to the T(d)-C(76) fullerene cage, the otherwise unstable T(d)-C(76) fullerene can be significantly stabilized as a Lu(2)@C(76) fullerene. Both STM and STS results are consistent with a charge state of (Lu(2))(6+)@C(76)(...

After pulsed photoexcitation of a new fullerene-linked bisnitroxide, a well resolved transient EPR spectrum is detected which is assigned to an excited quintet spin state generated by spin coupling of the nitroxides and the fullerene excited triplet.

Photoionization cross section of the fullerene ion C + 60 has been calculated within a single-electron approximation and also by using a consistent many-body theory accounting for many-electron correlations. Electronic wave functions of the ground and excited states have been determined within the jellium model based on the local density approximation. It is predicted a giant resonance in the p...

The energy of a molecular graph G is defined as the summation of the absolute values of the eigenvalues of adjacency matrix of a graph G. In this paper, an infinite class of fullerene graphs with 10n vertices, n ≥ 2, is considered. By proving centrosymmetricity of the adjacency matrix of these fullerene graphs, a lower bound for its energy is given. Our method is general and can be extended to ...

The eigenvalues of a graph is the root of its characteristic polynomial. A fullerene F is a 3- connected graphs with entirely 12 pentagonal faces and n/2 -10 hexagonal faces, where n is the number of vertices of F. In this paper we investigate the eigenvalues of a class of fullerene graphs.

in this research at the first, xylometazoline hydrochloride drug (xy) and its fullerene connected form (fxy) were optimized. natural bond orbital (nbo) calculations for these compounds were carried out at the b3lyp/6-31g* quantum chemistry level, in the gas phase and the liquid phase. these calculations can be performed at different accuracy levels depending on the aim of the theoretical study....

Renewable resource of carbon-free energy is crucial in the current scenario of global warming and our growing energy needs. Besides, the significance of safer energy resources has been underscored by many nuclear mishaps, including the recently crippled Fukushima Nuclear power plant in Japan. Sunlight is the most promising alternative to nuclear fuels and greenhouse-gas-emitting fossil and alco...