Publications: 2003
264. Smith, S.
M.; Molecular Orbital Studies of Zinc Oxide Chemical Vapor Deposition: Gas
Phase Hydrolysis of Diethyl Zinc, Elimination Reactions, and Formation of
Dimers and Tetramers. Chem. Materials 2003, 15,
162-166.
265. Schlegel, H.
B.; Exploring Potential Energy Surfaces for Chemical Reactions: An Overview of
Practical Methods. J. Comput. Chem. 2003, 24,
1514-1527.
266. Vreven, T.;
Morokuma, K.; Farkas, Ö.; Schlegel, H. B.; Frisch, M. J.; Geometry Optimization
with Combined Methods. I. Micro-Iterations and Constraints. J. Comput. Chem.
2003, 24, 760-769.
267. Schlegel, H. B.; Ab Initio Molecular Dynamics
with Born-Oppenheimer and Extended Lagrangian Methods Using Atom Centered basis
Functions. Bul. Kor. Chem. Soc. 2003, 24, 837-842.
268.
M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb,
J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant,
J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G.
Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota,
R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai,
M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J.
Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C.
Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J.
J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O.
Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V.
Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G.
Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith,
M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B.
Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, GAUSSIAN 03, Gaussian, Inc., Pittsburgh
PA, 2003.
269. Markevitch, A. N; Smith, S. M.; Romanov, D. A.;
Schlegel, H. B.; Ivanov, M. Y.; Levis, R. J.; Nonadiabatic Dynamics of
Polyatomic Molecules and Ions in Strong Laser Fields. Phys. Rev. A. 2003, 68, 011402(R).
270. Iyengar, S. S.; Schlegel, H. B.; Voth, G. A.;
Atom-centered Density Matrix Propagation (ADMP). Generalizations using Bohmian
Mechanics. J. Phys. Chem A. 2003, 107, 7269-77.
271. Li, X.; Millam, J. M.; Scuseria, G. E.; Frisch,
M. J.; Schlegel, H. B.; Density Matrix Search using Direct Inversion in the
Iterative Subspace as a Linear Scaling Alternative to Diagonalization in
Electronic Structure Calculations. J.
Chem. Phys. 2003, 119, 7651-58.
272. Xia, A.; Knox, J. E.; Heeg, M. J.; Schlegel, H. B.;
Winter, C. H.; Synthesis, Structure and Properties of Magnesocene Amine
Adducts. Structural Distortions Arising
from N-H—C5H5- Hydrogen Bonding and
Molecular Orbital Calculations Thereof. Organometallics
2003, 22, 4060-69.
273. Sirimanne,
C.; Knox, J. E.; Heeg, M. J.; Schlegel, H. B.; Winter, C. H.; Synthesis,
Structure, Bridge-Terminal Exchange Kinetics, and Molecular Orbital
Calculations of Pyrazolate-Bridged Digallium Complexes Containing Bridging
Phenyl Groups. J. Am. Chem. Soc. 2003, 125, 11152-53.
274. Farkas, Ö.; Schlegel, H. B.; Geometry
Optimization Methods for Modeling Large Molecules. J. Mol. Struc. THEOCHEM. 2003,
666, 31-39.