Advances in Molecular Similarity, Volume 2 by R. Carbó-Dorca, P.G. Mezey

By R. Carbó-Dorca, P.G. Mezey

This quantity highlights a number of the advances in molecular similarity. Molecular similarity examine is a dynamic box the place the quick move of principles and methodologies from the theoretical, quantum chemical and mathematical chemistry disciplines to effective algorithms and machine courses utilized in industrially vital purposes is principally obvious. those purposes frequently function motivating components towards new advances within the primary and theoretical fields, and the mix of highbrow problem and sensible application offers mutual merits to theoreticians and experimentalists. the purpose of this quantity is to provide an outline of the present methodologies of molecular similarity experiences, and to indicate new demanding situations, unsolved difficulties, and parts the place very important new advances will be anticipated.

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Y Basic Equations and Special Functions of Mathematical Physics; Iliffe Books: London, 1968. " 19. See, for a computational formula over GTO's: Matsuoka, O. Int. J. Quantum Chem. 1973, 7, 365-381. 20. Bethe, H. ; Salpeter, E. E. Quantum Mechanics of One- and Two-Electron Systems; SpringerVerlag: Berlin, 1957. 21. ; Vera, L. Adv. Quantum Chem. 1994,25, 253-313. 22. ; Martinez, A. Mol. Eng. 1992, 2, 43-64. 42 R. CARB6-DORCA, L. AMAT, E. BESALU, and M. LOBATO 23. ; Peris, J. J. Adv. Quantum Chem. 1982, 75, 215-265.

3. ; Calabuig, B. ; Wiley: New York, 1990, pp. 147-171. 4. Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches; Carbo, R. ; Kluwer: Dordrecht, 1995. 5. ; Mezey, RG. Eds. JAI Press: Greenwich, CT, 1996, Vol. 1. 6. ; Wiley: New York, 1990. (b) Molecular Similarity. ; Topics in Current Chemistry, Vols. 173 & 174; Springer Verlag: Berlin, 1995. 7. ; Besalii, E. In Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches; Carbo, R.

Mol. Eng. 1992, 2, 43-64. 42 R. CARB6-DORCA, L. AMAT, E. BESALU, and M. LOBATO 23. ; Peris, J. J. Adv. Quantum Chem. 1982, 75, 215-265. ; Novoa, J. J. Adv. Quantum Chem. 1989, 20, 375-441. ; Novoa, J. J. J. Mol. Struct. 1983, 95, 15-33. ; Calabuig, B. Comput. Phys. Commun. 1989, 52, 345-354. 24. ; Calabuig, B. J. Comput. Chem. 1992,13,155-159. 25. ; Carbo, R. J. Comput. Chem. 1994, 75 ,1113-1120. 26. L. Approximate Molecular Orbital Theory; McGraw-Hill: New York, 1970. 27. ; Piskorz, P J. Chem.

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