@inproceedings{Alexandrou_Bacalis_2009, title={Theoretical Investigation of the Interaction of CH(4) with Al(n) Neutral and Charged Clusters}, volume={1148}, ISBN={ISBN: 978-0-7354-0685-8}, ISSN={0094-243X}, archiveLocation={Ινστιτούτο Θεωρητικής και Φυσικής Χημείας (ΙΘΦΧ) - Επιστημονικό έργο}, url={https://hdl.handle.net/10442/12645}, abstractNote={We have studied the interaction of CH(4) with Al(n) for n=2,3,4 and 5 each one for total charge = 0, 1 and -1. We calculated the binding energies of CH(4)+Al(n) and CH(3) + Al(n)H, in the two lowest lying spin states, using density functional theory with 6-31G (d,p) basis and B3LYP exchange and correlation functional by the package Gaussian03. These calculations are used to determine the stable position of H and CH(3) near the cluster, and the transition state to break the H-CH(3) bond.}, booktitle={Computational Methods in Science and Engineering, Vol 2: Advances in Computational Science}, publisher={Springer New York LLC}, author={Alexandrou, E. I. and Bacalis, Naoum C.}, editor={Simos, TE and Maroulis, GEditors}, year={2009}, pages={380–383} }