Mass-selected beams of endohedral fullerene Ce@C82 ions, of atomic Ce q+ ions (q=2,3,4), and of empty fullerene-cage C82 ions were employed to study photoionization of fullerene-encapsulated and free cerium atoms. The Ce 4d inner-shell contributions to single and double ionization of the endohedral Ce@C82 fullerene have been extracted from the data and compared with expectations based on theory...

A database has been derived from recently reported [60]fullerene derivatives, and their binding scores with HIV-1 PR have been computed using docking techniques. Computational methods have been used to predict which derivatives may have high binding affinities, and for these compounds biological tests have been performed with purified PR. Experimental results confirm the high binding scores of ...

A fullerene graph is a cubic bridgeless plane graph with all faces of size 5 and 6. We show that every fullerene graph on n vertices can be made bipartite by deleting at most √ 12n/5 edges, and has an independent set with at least n/2 − √ 3n/5 vertices. Both bounds are sharp, and we characterise the extremal graphs. This proves conjectures of Došlić and Vukičević, and of Daugherty. We deduce tw...

We examine the ultrafast dynamics of exciton migration and polaron production in sequentially processed 'quasi-bilayer' and preblended 'bulk heterojunction' (BHJ) solar cells based on conjugated polymer films that contain the same total amount of fullerene. We find that even though the polaron yields are similar, the dynamics of polaron production are significantly slower in quasi-bilayers than...

In this work, we have studied the antioxidant activity of fullerene C60 towards OH free radicals, using quantum chemistry and computational kinetics methods. Energy profiles are calculated using different basis sets, and reaction rate constants are reported for the first time. The reaction rate constant for the addition of the OH radical to the fullerene C60 is reported for the first time. A va...

Fullerenes have attracted considerable attention due to their unique chemical structure and potential applications. In this study fullerenes (C20 to C180) were interacted with different forms of DNA i.e. A, B and Z-forms. And no such change in the binding score was observed with the change in the sequence of DNA. In fact, binding score increases with the increase in the molecular weight of the ...

A fullerene molecular tip was used to detect electron tunneling from a single porphyrin molecule. Electron tunneling was found to occur locally from an electron-donating moiety of the porphyrin to the fullerene through charge-transfer interaction between them. In addition, electron tunneling within the single fullerene-porphyrin pair exhibited rectifying behavior in which electrons can be drive...

The electrochemical reduction of tert-butylcalix[8]arene-C(60) particle films was studied using the scanning electrochemical microscope combined with a quartz crystal microbalance (QCM) for several electrolytes in MeCN. Complexation of the fullerene within the film results in a negative shift of the peak potential of the first cathodic wave by about 400 mV compared to the reduction of a pure C(...

To achieve efficient organic solar cells, the design of suitable donor-acceptor couples is crucially important. State-of-the-art donor polymers used in fullerene cells may not perform well when they are combined with non-fullerene acceptors, thus new donor polymers need to be developed. Here we report non-fullerene organic solar cells with efficiencies up to 10.9%, enabled by a novel donor poly...

In this study, the drug atenolol on C60 fullerene were the drug and its derivatives were optimized fullerene. NBO and NMR for complex computations required in the HF/6-31G (d) and B3LYP/6-31G (d) quantum chemistry method was used. Mechanical quantum calculations in theory level of B3LYP/6-31G were performed on structure of atenolol and nano fullerene atenolol with different positions...