@article {1466,
	title = {Ozonization at the vacancy defect site of the single-walled carbon nanotube},
	journal = {J. Phys. Chem. B},
	volume = {110},
	number = {26},
	year = {2006},
	note = {ISI Document Delivery No.: 058DSTimes Cited: 11Cited Reference Count: 52},
	month = {Jul},
	pages = {13037-13044},
	type = {Article},
	abstract = {<p>The ozonization at the vacancy defect site of the single-walled carbon nanotube has been studied by static quantum mechanics and atom-centered density matrix propagation based ab initio molecular dynamics within a two-layered ONIOM approach. Among five different reaction pathways at the vacancy defect, the reaction involving the unsaturated active carbon atom is the most probable pathway, where ozone undergoes fast dissociation at the active carbon atom at 300 K. Complementary to the experiments, our work provides a microscopic understanding of the ozonization at the vacancy defect site of the single-walled carbon nanotube.</p>},
	keywords = {AB-INITIO, DENSITY-MATRIX, ETHYLENE, FULLERENE, GAUSSIAN-ORBITALS, INITIO MOLECULAR-DYNAMICS, MECHANICS, OXYGEN, OZONE ADSORPTION, SIDEWALLS},
	isbn = {1520-6106},
	url = {<Go to ISI>://000238645700035},
	author = {Liu, L. V. and Tian, W. Q. and Y. A. Wang*}
}
@article {1288,
	title = {Dynamics of the Staudinger reaction},
	journal = {J. Chem. Theory Comput.},
	volume = {1},
	number = {3},
	year = {2005},
	note = {ISI Document Delivery No.: 961TUTimes Cited: 6Cited Reference Count: 51},
	month = {May-Jun},
	pages = {353-362},
	type = {Article},
	abstract = {<p>The Staudinger reaction of phosphane and azide has been investigated by Atom-centered Density Matrix Propagation (ADMP) approach to ab initio molecular dynamics (AlMD) in combination with molecular orbital analysis within density functional theory. At room temperature, the reaction pathway with the cis initial attack dominates the Staudinger reaction. Electrostatic interaction, charge transfer, and covalent overlap are responsible for the initial attack and for the system to overcome the initial reaction barrier. The rotation Of PH3 and PH vibrations facilitate the isomerization of the system from cis intermediate to the last transition state, which indicates that small substituent groups on phosphane can facilitate the last stage of the Staudinger reaction. During the course of the reaction, the change of the average polarizability correlates positively to the change of the potential energy of the system, which clearly suggests that polar solvents can facilitate the overall reaction by stabilizing all transition states and reducing all reaction barriers.</p>},
	keywords = {BORN-OPPENHEIMER DYNAMICS, CAR-PARRINELLO, DENSITY-FUNCTIONAL SCHEME, FORCE-FIELD, GAUSSIAN-ORBITALS, INITIO MOLECULAR-DYNAMICS, MATRIX, PATH, PHOSPHAZIDE, X-RAY CRYSTAL},
	isbn = {1549-9618},
	url = {<Go to ISI>://000231685500002},
	author = {Tian, W. Q. and Y. A. Wang*}
}
