ONIOM Studies of Chemical Reactions on Carbon Nanotube Tips: Effects of the Lower Theoretical Level and Mutual Orientation of the Reactants
Author:
Affiliation:
1. Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C.U., A. Postal 70−543, 04510 México D.F., Mexico
Publisher
American Chemical Society (ACS)
Subject
Materials Chemistry,Surfaces, Coatings and Films,Physical and Theoretical Chemistry
Link
https://pubs.acs.org/doi/pdf/10.1021/jp034829m
Reference27 articles.
1. ONIOM: A Multilayered Integrated MO + MM Method for Geometry Optimizations and Single Point Energy Predictions. A Test for Diels−Alder Reactions and Pt(P(t-Bu)3)2 + H2 Oxidative Addition
2. Hydrogen and fluorine binding to the sidewalls of a (10,0) carbon nanotube
3. High Coverages of Hydrogen on a (10,0) Carbon Nanotube
4. High Coverages of Hydrogen on (10,0), (9,0) and (5,5) Carbon Nanotubes
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