@article{huang_liu_gubbins_nardelli_2010, title={Ti-decorated C-60 as catalyst for hydrogen generation and storage}, volume={96}, ISSN={["1077-3118"]}, DOI={10.1063/1.3302469}, abstractNote={First-principles calculations were carried out to study Ti–C60 nanostructures as catalysts for water dissociation to generate hydrogen and elucidate the influence of water moisture in the air on hydrogen storage capability of such systems. Our results show that both Ti atoms and dimers on C60 can act as reaction centers for water dissociation with much lower energy barriers than that for water splitting in free space (∼5 eV). After water dissociation, Ti atoms are covered with OH groups, their interaction with hydrogen is substantially reduced, and hydrogen adsorption is changed from chemisorption to physisorption. Therefore, care needs to be taken to eliminate moisture if they were designed as efficient hydrogen storage media.}, number={6}, journal={APPLIED PHYSICS LETTERS}, author={Huang, Liping and Liu, Ying-Chun and Gubbins, Keith E. and Nardelli, Marco Buongiorno}, year={2010}, month={Feb} }
 @article{chen_wang_liu_wu_kang_moore_gubbins_2009, title={Energetics investigation on encapsulation of protein/peptide drugs in carbon nanotubes}, volume={131}, ISSN={["1089-7690"]}, DOI={10.1063/1.3148025}, abstractNote={This work focuses on the dynamic properties and energetics of the protein/peptide drug during its transport through carbon nanotubes (CNTs). A systematic study was performed on the interaction between the peptide and the CNTs. In the molecular dynamics (MD) simulations, the protein/peptide molecule Zadaxin® is observed to be encapsulated inside the nanotube after its spontaneous insertion and oscillates around the center of the tube, where the van der Waals interaction energy is observed to be a minimum. Furthermore, it is found by performing steered MD simulations that the pulling force applied to the peptide reaches a maximum value, which demonstrates the ability of the CNTs to trap protein/peptide drugs. Such effects, attributed to van der Waals interactions, can be influenced by varying the lengths and diameters of the CNTs. Longer nanotubes provide a broader area to trap the peptide, while smaller nanotubes are able to encapsulate the peptide with a deeper interaction energy well. This investigation provides insights into nanoscale pharmaceutical drug delivery devices.}, number={1}, journal={JOURNAL OF CHEMICAL PHYSICS}, author={Chen, Qu and Wang, Qi and Liu, Ying-Chun and Wu, Tao and Kang, Yu and Moore, Joshua D. and Gubbins, Keith E.}, year={2009}, month={Jul} }