Laboratory Projects in Computational Organic Chemistry

作者: G. A. Arteca , A. Bottoni , M. Duran , R. Fausto , M. R. Peterson

DOI: 10.1007/978-94-011-3584-9_19

关键词:

摘要: This chapter outlines the computational projects proposed to students of NATO Advanced Study Institute as a complement topics covered by lecturers. A general description methods and strategies is given, followed complete index problems. Some selected examples chemical relevance are exposed in greater detail.

参考文章(52)
M. Baer, Theory of chemical reaction dynamics CRC Press. ,(1985)
R. D. Naylor, S. P. Kirby, J. B. Pedley, Thermochemical data of organic compounds ,(1986)
Paul G. Mezey, The shape of molecular charge distributions: Group theory without symmetry Journal of Computational Chemistry. ,vol. 8, pp. 462- 469 ,(1987) , 10.1002/JCC.540080426
R. Krishnan, J. S. Binkley, R. Seeger, J. A. Pople, Self‐consistent molecular orbital methods. XX. A basis set for correlated wave functions Journal of Chemical Physics. ,vol. 72, pp. 650- 654 ,(1980) , 10.1063/1.438955
Norman L. Allinger, Jerry A. Hirsch, Mary Ann. Miller, Irene J. Tyminski, Frederic A. Van Catledge, Conformational analysis. LX. Improved calculations of the structures and energies of hydrocarbons by the Westheimer method Journal of the American Chemical Society. ,vol. 90, pp. 1199- 1210 ,(1968) , 10.1021/JA01007A017
Fernando Bernardi, Andrea Bottoni, Michael A Robb, H Bernhard Schlegel, Glauco Tonachini, None, An MC-SCF study of the thermal cycloaddition of two ethylenes Journal of the American Chemical Society. ,vol. 107, pp. 2260- 2264 ,(1985) , 10.1021/JA00294A009
Paul G. Mezey, SHAPE GROUP STUDIES OF MOLECULAR SIMILARITY: SHAPE GROUPS AND SHAPE GRAPHS OF MOLECULAR CONTOUR SURFACES Journal of Mathematical Chemistry. ,vol. 2, pp. 299- 323 ,(1988) , 10.1007/BF01166298
W. J. Pietro, M. M. Francl, W. J. Hehre, D. J. DeFrees, J. A. Pople, J. S. Binkley, Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements Journal of the American Chemical Society. ,vol. 104, pp. 5039- 5048 ,(1982) , 10.1021/JA00383A007
H Bernhard Schlegel, Michael A Robb, None, MC SCF gradient optimization of the H2CO→H2 + CO transition structure Chemical Physics Letters. ,vol. 93, pp. 43- 46 ,(1982) , 10.1016/0009-2614(82)85052-5