Communications on quantum similarity, part 3: A geometric-quantum similarity molecular superposition algorithm

Journal of Computational Chemistry

Volumn 32, Issue 4, 2011, Pages 582-599

  Carbó Dorca, Ramon ^a   Besalú, Emili ^a   Mercado, Luz Dary ^a  

^a UNIVERSITY OF GIRONA   (Spain)

Author keywords

Carb QS index; geometric QS MS algorithm; inward functions of QS matrices; Kruskal trees; molecular superposition (MS); QS Aufbau principle; QS integrals; QS matrices; quantum similarity (QS); restricted elementary Jacobi rotations

Indexed keywords

GEOMETRIC QS MS ALGORITHM; INWARD FUNCTIONS OF QS MATRICES; KRUSKAL; MOLECULAR SUPERPOSITION (MS); QS AUFBAU PRINCIPLE; QS INTEGRALS; QS MATRICES; QUANTUM SIMILARITY; RESTRICTED ELEMENTARY JACOBI ROTATIONS;

ALGORITHMS; GEOMETRY; OPTIMIZATION; ROTATION; TREES (MATHEMATICS);

JACOBIAN MATRICES;

EID: 79251496441     PISSN: 01928651     EISSN: 1096987X     Source Type: Journal    
DOI: 10.1002/jcc.21644     Document Type: Article

References (65)

1. Carbó-Dorca, R.,;, Leyda, L.,;, Arnau, M., Int J Quantum Chem 1980, 17, 1185.
2. Carbó-Dorca, R.,;, Domingo, Ll., Int J Quantum Chem 1987, 32, 517.
3. Carbó-Dorca, R.,;, Calabuig, B., In Molecular Similarity;, Jonson, M. A.,;, Maggiora, G. M., Eds.; Wiley: New York, 1990; pp. 147-171.
4. Carbó-Dorca, R.,;, Calabuig, B., In Computational Chemistry: Structure, Interactions and Reactivity;, Fraga, S., Ed.; Elsevier: Amsterdam, 1992; pp. 300-325.
5. Carbó-Dorca, R.,;, Calabuig, B., Int J Quantum Chem 1992, 42, 1681.
6. Carbó-Dorca, R.,;, Calabuig, B., J Chem Inf Comp Sci 1992, 32, 600.
7. Carbó-Dorca, R.,;, BesalÃ, E.,;, Calabuig, B.,;, Vera, L., Adv Quantum Chem 1994, 25, 253.
8. Carbó-Dorca, R., J Math Chem 2008, 44, 228.
9. Bultinck, P.,;, Carbó-Dorca, R., J Chem Inf Comp Sci 2003, 43, 170.
10. Carbó-Dorca, R.,;, Mercado, L. D., J Comput Chem 2010, 31, 2195.
11. Amat, Ll.,;, Constans, P.,;, Carbó, R., Sci Gerund 1996, 22, 109.
12. Constans, P.,;, Amat, Ll.,;, Carbó-Dorca, R., J Comput Chem 1997, 18, 826.
13. Gironés, X.,;, Robert, D.,;, Carbó-Dorca, R., J Comput Chem 2001, 22, 255.
14. Gironés, X.,;, Carbó-Dorca, R., J Comput Chem 2004, 25, 153.
15. Bultinck, P.,;, Kuppens, T.,;, Gironés, X.,;, Carbó-Dorca, R., J Chem Inf Comp Sci 2003, 43, 1143.
16. Bultinck, P.,;, Carbó-Dorca, R.,;, Van Alsenoy, C., J Chem Inf Comp Sci 2003, 43, 1208.
17. Jacobi, C. G. J., J Reine Angew Math 1846, 30, 51.
18. Carbó-Dorca, R.,;, BesalÃ, E., J Comput Chem 2010, 31, 2452.
19. Carbó, R.,;, BesalÃ, E.,;, Amat, Ll.,;, Fradera, X., J Math Chem 1996, 19, 47.
20. Bultinck, P.,;, Carbo-Dorca, R., J Math Chem 2004, 36, 191.
21. Kruskal, J. B., Proc Am Math Soc 1956, 7, 48.
22. Hartigan, J. A., Clustering Algorithms; Wiley: New York, 1975.
23. Sen, K.,;, Carbó-Dorca, R., J Mol Struct (Theochem) 2000, 501, 173.
24. Carbó-Dorca, R., J Mol Struct (Theochem) 2001, 537, 41.
25. Carbó-Dorca, R., J Math Chem 2001, 30, 227.
26. Carbó-Dorca, R., Int J Quantum Chem 2003, 91, 607.
27. Carbó-Dorca, R., Adv Quantum Chem 2005, 49, 121.
28. Cramer, R. D., III,;, Patterson, D. E.,;, Bunce, J. D., J Am Chem Soc 1988, 110, 5959.
29. Wagener, M.,;, Sadowski, J.,;, Gasteiger, J., J Am Chem Soc 1995, 117, 7769.
30. Lobato, M.,;, Amat, L.,;, BesalÃ, E.,;, Carbó-Dorca, R., Quant Struct-Act Relat 1997, 16, 1.
31. Robert, D.,;, Amat, L.,;, Carbó-Dorca, R., J Chem Inf Comp Sci 1999, 39, 333.
32. Carbó-Dorca, R.,;, Amat, L.,;, BesalÃ, E.,;, Gironés, X.,;, Robert, D., J Mol Struct (Theochem) 2000, 504, 181.
33. BesalÃ, E.,;, Gironés, X.,;, Amat, L.,;, Carbó-Dorca, R., Acc Chem Res 2002, 35, 289.
34. Carbó-Dorca, R.,;, Van Damme, S., Int J Quantum Chem 2008, 108, 1721.
35. Bultinck, P.,;, Carbó-Dorca, R., J Chem Inf Comp Sci 2003, 43, 170.
36. Carbó, R.,;, BesalÃ, E., In Molecular Similarity and Reactivity: From Quantum Chemical to Phenomenological Approaches (Understanding Chemical Reactivity), Vol. 14;, Carbó, R., Ed.; Kluwer Academic Publishers: Amsterdam, 1995; p. 3.
37. BesalÃ, E.,;, Carbó, R.,;, Mestres, J.,;, SolÃ, M., In Topics in Current Chemistry: Molecular Similarity I, Vol. 173 (, K. Sen, Ed.); Springer-Verlag: Berlin, 1995; p. 31.
38. Carbó-Dorca, R.,;, BesalÃ, E., J Mol Struct (Theochem) 1998, 451, 11.
39. Carbó-Dorca, R.,;, Amat, Ll.,;, BesalÃ, E.,;, Gironés, X.,;, Robert, D., J Mol Struct (Theochem) 2000, 504, 181.
40. Bultinck, P.,;, Gironés, X.,;, Carbó-Dorca, R., In Reviews in Computacional Chemistry, Vol. 21;, Lipkowitz, K. B.,;, Larter, R.,;, Cundari, T., Eds.; Wiley: Hoboken, 2005; p. 127.
41. Bultinck, P.,;, Van Damme, S.,;, Carbó-Dorca, R., In Theory of Chemical Reactivity (A Density Functional View);, Chattaraj, P., Ed.; Taylor & Francis: Boca Raton, 2009, Chapter 16; p. 229.
42. Carbó-Dorca, R.,;, Gallegos, A., In Encyclopedia of Complexity and Systems Science, Vol. 8;, Meyers, R., Ed.; Springer: New York, 2009; pp. 7422-7480.
43. Taketa, H.,;, Huzinaga, S.,;, O-ohata, K., J Phys Soc (Jpn) 1966, 21, 2313.
44. Saunders, V. R., In Computational Techniques in Quantum Chemistry and Molecular Physics;, Diercksen, G. H. F.,;, Sutcliffe, B. T.,;, Veillard, A., Eds.; D. Reidel Pub. Co.: Dordrecht, 1975; pp. 347-424.
45. Boys, S. F., Proc R Soc London Ser A 1950, 200, 542.
46. Shavitt, I., In Methods in Computational Physics, Vol. 2; Academic Press: New York, 1963; p. 1.
47. Carbó, R.,;, Calabuig, B.,;, BesalÃ, E.,;, Martínez, A., Mol Eng 1992, 2, 43.
48. Carbó-Dorca, R., J Math Chem 2010, 47, 331.
49. Constans, P.,;, Carbó, R., J Chem Inf Comp Sci 1995, 35, 1046.
50. Constans, P.,;, Fradera, X.,;, Amat, Ll.,;, Carbó, R., In Proceedings of the 2nd Girona Seminar on Molecular Similarity, July 1995. Advances in Molecular Similarity, Vol. 1 (, R. Carbó-Dorca, P. G. Mezey, Eds.); Jai Press Inc.: Greenwich, CT, 1996; p. 187.
51. Amat, Ll.,;, Carbó-Dorca, R., J Comput Chem 1997, 18, 2023.
52. Amat, Ll.,;, Carbó-Dorca, R., J Comput Chem 1999, 20, 911.
53. Carbó-Dorca, R., J Math Chem 2002, 32, 201.
54. Wavefunction Inc. Spartan '06; Wavefunction Inc.: Irvine, CA, 2007.
55. Huzinaga, S., Ed. Gaussian Basis Sets for Molecular Calculations. Physical Sciences Data 16; Elsevier: Amsterdam, 1984.
56. Lahey Fortran 95.
57. SilverfrostFTN95:.
58. Ray, S.,;, Sengupta, Ch.,;, Roy, K., Cent Eur J Chem 2008, 6, 267.
59. Marder, M.,;, EstiÃ, G.,;, Blanch, L. B.,;, Viola, H.,;, Wasowski, C.,;, Medina, J. H.,;, Paladini, A. C., Bioorg Med Chem 2001, 9, 323.
60. Fassihi, A.,;, Sabet, R., Int J Mol Sci 2008, 9, 1876.
61. Stefanic-Petek, A.,;, Krbavcic, A.,;, Solmajer, T., Croat Chim Acta 2002, 75, 517.
62. Duchowicz, P. R.,;, Goodarzi, M.,;, Ocsachoque, M. A.,;, Romanelli, G. P.,;, Ortiz Edel, V.,;, Autino, J. C.,;, Bennardi, D. O.,;, Ruiz, D. M.,;, Castro, E. A., Sci Total Environ 2009, 408, 277.
63. Rasulev, B. F.,;, Abdullaev, N. D.,;, Syrov, V. N.,;, Leszczynski, J., QSAR Comb Sci 2005, 24, 1056.
64. Jech, Th. J., The Axiom of Choice; Dover Pub. Inc.: New York, 2008.
65. Carbó, R.,;, BesalÃ, E., Afinidad 1996, 53, 77.