4 papers
Structure-Activity Relationship Investigation of Some New Tetracyclines by Electronic Index Methodology
Fernando Sato, Scheila F. Braga, Helio F. dos Santos +1
Tetracyclines are an old class of molecules that constitute a broad-spectrum antibiotics. Since the first member of tetracycline family were isolated, the clinical importance of th…
Cobaltocene Encapsulation Into Single-walled Carbon Nanotubes: A Molecular Dynamics Investigation
David L. Azevedo, Fernando Sato, Antonio Gomes de Sousa Filho +1
Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices.…
Neon Atoms Oscillating Inside Carbon and Boron-Nitride Nanotubes: A Fully Atomistic Molecular Dynamics Investigation
Karl M. Garcez, David L. Azevedo, Douglas S. Galvão
In the present work we discuss based on extensive fully atomistic molecular dynamics simulations the dynamics of Neon atoms oscillating inside (5,5)single-walled carbon nanotubes (…
Atomistic Study of the Encapsulation of Diamondoids Inside Carbon Nanotubes
Karla S. Troche, Vitor R. Coluci, Douglas S. Galvao
The encapsulation of hydrogen-terminated nanosized diamond fragments (the so-called diamondoids) into armchair single walled carbon nanotubes with diameters in the range of 1.0 up…