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, .; 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, .; Schlegel, H. B.; Geometry Optimization Methods for Modeling Large Molecules. J. Mol. Struc. THEOCHEM. 2003, 666, 31-39.

 

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