Early ... Intro Picture

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Serafin Fraga



xxxx in 1999
                      Fraga posing as theoretician at work.

                      Photography from Fraga's Faculty page.
                             Serafin Fraga was born in 1931 in Madrid, Spain. There he got his Lic.Sc. in 1954 and obtained his D.Sc. at the Universidad de Madrid in 1957.

He then became Research Associate, Department of Physics, University of Chicago (1958-61) and at the Department of Chemistry, University of Alberta, Canada (1961-62).

He became Assistant Professor at the Department de Physique, College Militaire Royal, St. Jean, Canada (1962-63).

Returning to Edmonton, Alberta, Canada he remained with the Department of Chemistry, first as Assistant Professor (1963-65), then as Associate Professor (1965-69), Professor (1969-1994), and is now Professor Emeritus (1994-)

He cites his present research interests (1/2002) in the following way:

Fields: Quantum Biology and Immunology; Quantum Mechanics.
Subjects: Protein structure, molecular recognition, synthetic vaccines; basic methodology on the Schrödinger and Riccati equations.
Further information may be found here.







A Short Summary of my Professional Life

S. Fraga, April 2002







Publications of S. Fraga

Books

1. 1968 S. Fraga & G. Malli, Many-Electron System: Properties and Interactions. W.B. Saunders Co., Philadelphia. XVI + 196 pp.

2. 1976 E. Fraga & S. Fraga, Biomoléculas: Estudios Teóricos. Editorial Alhambra, Madrid. XVI + 289 pp.

3. 1976 S. Fraga, J. Karwowski & K.M.S. Saxena, Handbook of Atomic Data. Elsevier Scientific Publishing co., Amsterdam. X + 554 pp. (2nd printing: 1979).

4. 1978 S. Fraga, K.M.S. Saxena & M. Torres, Biomolecular Information theory. Elsevier Scientific Publishing Co., Amsterdam. X + 217 p.

5. 1979 S. Fraga, K.M.S. Saxena & J. Karwowski, Atomic Energy Levels: Data for Parametric Calculations. Elsevier Scientific Publishing Co., Amsterdam. X + 482 pp.

6. 1981 S. Fraga & J. Muszynska, Atoms in External Fields. D Elsevier Scientific Publishing Co., Amsterdam. X + 557 pp.

7. 1993 S. Fraga, M. Klobukowski, J. Muszynska, E. San Fabian, J.A. Sordo & T.L. Sordo. Research in Atomic Structure. Springer-Verlag, Berlin. XII + 143 pp.

8. 1995 S. Fraga, J.M.R. Parker & J.M. Pocock. Computer Simulations of Protein Structures and Interactions. Springer-Verlag, Berlin. X + 282 pp.

9. 1999 S. Fraga, J.M. Garcia de la Vega & E.S. Fraga. The Schrödinger and Riccati Equations. Springer-Verlag, Berlin. XIV + 219 pp.

Editor

1. 1987 Molecular Interactions, by I.G. Kaplan, Elsevier Science Publishers, Amsterdam. [Translation editor.]

2. 1987 Nuevas Tendencias en Quimica Teorica. Vol. I. Consejo Superior de Investigaciones Cientificas, Madrid. XVI + 345 pp.

3. 1989 Nuevas Tendencias en Química Teorica. Vol. II. Consejo Superior de Investigaciones Cientificas, Madrid. XVII + 385 pp.

4. 1991 Nuevas Tendencias en Quimica Teorica. Vol III. Consejo Superior de Investigaciones Cientificas, Madrid. XVI + 340 pp.

5. 1992 Structure, Interactions, and Reactivity. Vols. I and II, Elsevier Science Publishers, Amsterdam. LII + 1406 pp.

Papers in refereed journals

1. 1960 S. Fraga & R.S. Mulliken, "Role of Coulomb Energy in the Valence-Bond Theory", Rev. Mod. Phys., 32, 254 (1960).

2. 1961 S. Fraga & B.J. Ransil, "Studies in Molecular Structure. III. Population Analyses for Selected First-Row Diatomic Molecules", J. Chem. Phys. 34, 727 (1961).

3. 1961 S. Fraga & B.J. Ransil, "Studies in Molecular Structure. V. Computed Spectroscopic Constants for Selected Diatomic Molecules of the First Row", J. Chem. Phys., 35, 669 (1961).

4. 1961 S. Fraga & B.J. Ransil, "Studies in Molecular Structure. VI. Potential Curve for the Interaction of Two Hydrogen Atoms in the LCAO MO SCF Approximation", J. Chem. Phys., 35, 1967 (1961).

5. 1962 S. Fraga & B.J. Ransil, "Studies in Molecular Structure. VII. Limited Configuration Interaction for Selected First-Row Diatomic", J. Chem. Phys., 36, 1127 (1962).

6. 1962 S. Fraga & B.J. Ransil, "Studies in Molecular Structure. VIII. He2++ in the Single- and Many-Configuration LCAO MO SCF Approximation", J. Chem. Phys. 37, 1112 (1962).

7. 1963 A. Pérez Masiá & S. Fraga, "Estudio Semiempírico de la Molécula de Agua", Anales de la Real Sociedad Española de Fisica y Química (Madrid), Ser. B59, 555 (1963).

8. 1963 F.W. Birss & S. Fraga, "Self-Consistent-Field Theory. I. General Treatment", J. Chem. Phys., 38, 2552 (1963).

9. 1964 S. Fraga & F.W. Birss, "Self-Consistent-Field Theory. II. The LCAO Approximation", J. Chem. Phys., 40, 3203 (1964).

10. 1964 S. Fraga & F.W. Birss, "Self-Consistent-Field Theory. III. General Treatment for Excited States", J. Chem. Phys. , 40, 3207 (1964).

11. 1964 F.W. Birss & S. Fraga, "Self-Consistent-Field Theory. IV. LCAO Approximation for Excited States", J. Chem. Phys., 40, 3213 (1964).

12. 1964 S. Fraga, "A Unified Treatment of Integrals for One-electron Operators", Can. J. Chem., 42, 2509 (1964).

13. 1964 S. Fraga, "Non-Relativistic Self-Consistent-Field Theory, I", Theor. Chim. Acta (Berlin), 2, 403 (1964).

14. 1964 S. Fraga, "Non-Relativistic Self-Consistent-Field theory, II", Theor. Chim. Acta (Berlin), 2, 406 (1964).

15. 1964 S. Fraga, "Non-Relativistic Self-Consistent-Field Theory, III", Theor. Chim. Acta (Berlin), 2, 411 (1964).

16. 1964 R.E.D. McClung & S. Fraga, "Non-Relativistic Self-Consistent-Field Theory, IV", Theor. Chim. Acta (Berlin), 2, 416 (1964).

17. 1965 S. Fraga, "Improved Self-Consistent Configuration Interaction", J. Math. Phys., 6, 18 (1965).

18. 1966 S. Fraga, "Méthode Generalisée de Variation, I", Can. J. Phys., 44, 303 (1966).

19. 1966 S. Fraga, "Méthode Generalisée de Variation, II", Can. J. Phys., 44, 307 (1966).

20. 1966 E.B. Priestley & S. Fraga, "Some Characteristic Values of Hartree-Fock Functions", Can. J. Phys., 44, 1933 (1966).

21. 1966 G. Malli & S. Fraga, "Physical Properties of Many-Electron Atomic Systems Evaluated from Analytical Hartree-Fock Functions. I. Nuclear Magnetic Shielding Constants", Theor. Chim. Acta (Berlin), 5, 275 (1966).

22. 1966 G. Malli & S. Fraga, "Physical Properties of Many-Electron Atomic Systems Evaluated from Analytical Hartree-Fock Functions, II. Diamagnetic Susceptibilities", Theor. Chim. Acta (Berlin), 5, 284 (1966).

23. 1966 S. Fraga & F.W. Birss, "Self-Consistent-Field Theory for One-Electron Properties", Theor. Chim. Acta (Berlin), 5, 398 (1966).

24. 1966 S. Fraga & G. Malli, "Les Conditions d'Orthonormation dans la Methode de Champ Auto-Coherent", Theor. Chim. Acta (Berlin), 5, 446 (1966).

25. 1966 G. Malli & S. Fraga, "Physical Properties of Many-Electron Atomic Systems Evaluated from Analytical Hartree-Fock Functions, III. Electric Field Gradients and Quadrupole Coupling Constants", Theor. Chim. Acta (Berlin), 6, 54 (1966).

26. 1966 S. Fraga, G. Malli & C. Valdemoro, "Self-Consistent-Field Theory for Positive Ions", Theor. Chim. Acta (Berlin), 6, 122 (1966).

27. 1966 G. Malli & S. Fraga, "Physical Properties of Many-Electron Atomic Systems Evaluated from Analytical Hartree-Fock Functions, IV. Fermi Contact Interaction Term", Theor. Chim. Acta (Berlin), 6, 278 (1966).

28. 1966 G. Malli & S. Fraga, "Charge Densities at the Nucleus", Can. J. Phys., 44, 3131 (1966).

29. 1967 G. Malli & S. Fraga, "Octopole Hyperfine Interactions Constants", Can. J. Phys., 45, 219 (1967).

30. 1967 S. Fraga, "Comparación de los operadores F y R en la Teoría de campo autoconsistente", Anales de la Real Sociedad Española de Fisica y Química (Madrid), Ser. A63, 1 (1967).

31. 1967 G. Malli & S. Fraga, "Physical Properties of Many-Electron Atomic Systems Evaluated from Analytical Hartree-Fock Functions, V. Magnetic Hyperfine Structure Constants", Theor. Chim. Acta (Berlin), 7, 75 (1967).

32. 1967 G. Malli & S. Fraga, "Physical Properties of Many-Electron Atomic System Evaluated from Analytical Hartree-Fock Function, VI. Spin-Orbit Coupling Constants", Theor. Chim. Acta (Berlin), 7, 80 (1967).

33. 1967 S. Fraga & G. Malli, "Orbit-Orbit Interaction in Many-Electron Atoms", J. Chem. Phys., 46, 4754 (1967).

34. 1967 C. Valdemoro & S. Fraga, "Comparative Study of Physical Properties of Some Isoelectronic Systems", Can. J. Phys., 45, 2483 (1967).

35. 1967 G. Malli & S. Fraga, "Fine Structure Splitting in Many-Electron Atoms", Anales de la Real Sociedad Española de Fisica y Quimica (Madrid), Ser. A63, 329 (1967).

36. 1968 S. Fraga & C. Valdemoro, "Quantum Chemical Studies on the Submolecular Structure of the Nucleic Acids", Structure and Bonding, 4, 1 (1968).

37. 1968 C. Fisk & S. Fraga, "Slater-Condon Parameters Evaluated From Analytical Hartree-Fock Functions", Can. J. Phys., 46, 1140 (1968).

38. 1968 C. Fisk, C. Valdemoro & S. Fraga, "Spin-Orbit Coupling in Some Positive Ions of Cr, Mn, and Fe", J. Chem. Phys., 48, 2923 (1968).

39. 1968 J. Thorhallsson, C. Fisk & S. Fraga, "Spin-Orbit Coupling in Many-Electron Atoms", J. Chem. Phys., 48, 2925 (1968).

40. 1968 J. Thorhallsson & S. Fraga, "Orbit-Orbit Interaction in Positive Ions of Transition Elements", Can. J. Phys., 46, 1469 (1968).

41. 1968 J. Thorhallsson, C. Fisk & S. Fraga, "Physical Properties of Many-Electron Atomic Systems Evaluated from Analytical Hartree-Fock Functions, VII. Electric Dipole Polarizabilities", Theor. Chim. Acta (Berlin), 10, 388 (1968).

42. 1968 J. Thorhallsson, C. Fisk & S. Fraga, "Physical Properties of Many-Electron Atomic Systems Evaluated from Analytical Hartree-Fock Functions, VIII. The Use of Approximate Functions for Lowest and Excited States", Theor. Chim. Acta (Berlin), 11, 455 (1968).

43. 1968 J. Thorhallsson, C. Fisk & S. Fraga, "Physical Properties of Many-Electron Atomic Systems Evaluated from Analytical Hartree-Fock Functions, IX. Valence State Energies", Theor. Chim. Acta (Berlin), 12, 80 (1968).

44. 1968 C. Fisk & S. Fraga, "Slater-Condon Parameters for the Transition Elements Evaluated from Analytical Hartree-Fock Functions", Can. J. Phys., 46, 2228 (1968).

45. 1968 J. Thorhallsson, C. Fisk & S. Fraga, "The Use of Atomic SCF Functions with Minimal Basis Sets", J. Chem. Phys., 49, 1987 (1968).

46. 1969 C. Fisk & S. Fraga, "Slater-Condon Parameters for the Atoms Gallium to Krypton, Evaluated from Analytical Hartree-Fock Functions", Can. J. Phys., 47, 637 (1969).

47. 1969 S. Fraga & J. Thorhallsson, "Electron Spin-Spin Contact Interaction in Many-Electron Atoms", Phys. Rev., 178, 70 (1969).

48. 1969 C. Fisk & S. Fraga, "Atomic Radii", Anales de la Real Sociedad Española de Fisica y Química (Madrid), 65, 135 (1969).

49. 1969 S. Fraga, J. Thorhallsson & C. Fisk, "Hartree-Fock Atomic Parameters", Can. J. Phys., 47, 1415 (1969).

50. 1969 J. Thorhallsson & S. Fraga, "Spin-Spin Coupling Constants in Many-Electron Atoms", Anales de la Real Sociedad Española de Fisica y Química (Madrid), 65, 195 (1969).

51. 1969 R. Carbo & S. Fraga, "AVE CI SCF Studies in Molecular Structure, I. Selection of Parameters", Anales de Fisica (Madrid), 65, 365 (1969).

52. 1970 S. Fraga & Y.G. Smeyers, "Simultaneous Multiconfigurational Self-Consistent Field Theory", Anales de Fisica (Madrid), 66, 259 (1970).

53. 1970 M. Melgarejo & S. Fraga, "Studies in the Electronic Structure of Conjugated Systems", Theor. Chim. Acta (Berlin), 17, 69 (1970).

54. 1970 R. Carbo & S. Fraga, "AVE CI SCF Studies in Molecular Structure, II. Small Polyatomic Molecules", Anales de Fisica (Madrid), 66, 271 (1970).

55. 1970 R. Carbo & S. Fraga, "AVE CI SCF Studies in Molecular Structure, III. Five-Membered Heterocycles with Nitrogen and Oxygen", Anales de Fisica (Madrid), 66, 401 (1970).

56. 1971 R. Carbo & S. Fraga, "The Electronic Structure of Aniline and Phenol", Anales de Fisica (Madrid), 67, 171 (1971).

57. 1971 K.M.S. Saxena, B.W.N. Lo & S. Fraga, "Electron Spin-Spin Contact Interaction in Atoms with fn Configurations", Can. J. Phys., 49, 2031 (1971).

58. 1971 S. Fraga, K.M.S. Saxena & B.W.N. Lo, "Hartree-Fock Values of Energies, Interaction Constants, and Atomic Properties for the Ground States of the Negative Ions, Neutral Atoms, and First Four Positive Ions from Helium to Krypton", Atomic Data, 3, 323 (1971).

59. 1972 B.W.N. Lo, K.M.S. Saxena & S. Fraga, "Electron Spin-Spin Contact Interaction in Many-Electron Atoms", Theor. Chim. Acta (Berlin), 24, 71 (1972).

60. 1972 B.W.N. Lo, K.M.S. Saxena & S. Fraga, "Mass Variation and Darwin Relativistic Corrections in Many-Electron Atoms", Theor. Chim. Acta (Berlin), 24, 300 (1972).

61. 1972 B.W.N. Lo, K.M.S. Saxena & S. Fraga, "Electron Spin-Spin Contact Interaction and Mass-Variation and Darwin Relativistic Corrections in Isoelectronic Series", Can. J. Phys., 50, 42 (1972).

62. 1972 B.W.N. Lo, K.M.S. Saxena & S. Fraga, "Complete Spin-Orbit Interaction in Many-Electron Atoms", Theor. Chim. Acta (Berlin), 25, 97 (1972).

63. 1972 K.M.S. Saxena, B.W.N. Lo & S. Fraga, "Complete Electron Spin-Spin Contact Interaction in Atoms with fn Configurations", Can. J. Phys., 50, 870 (1972).

64. 1972 B.W.N. Lo & S. Fraga, "Nuclear Mass Effect in Many-Electron Atoms", Theor. Chim. Acta (Berlin), 25, 391 (1972).

65. 1972 K.M.S. Saxena, B.W.N. Lo & S. Fraga, "Complete Orbit-Orbit Interaction in Many Electron Atoms", J. Phys., B5, 768 (1972).

66. 1972 R. Carbo & S. Fraga, "AVE CI SCF Studies in Molecular Structure, IV. Six Membered Heterocycles with Nitrogen and Oxygen", Anales de Fisica (Madrid), 68, 21 (1972).

67. 1972 K.M.S. Saxena & S. Fraga, "Properties and Interactions of Lanthanides. Interactions with External Fields", Can. J. Phys., 50, 1411 (1972).

68. 1972 S. Fraga & K.M.S. Saxena, "Hartree-Fock Values of Energies, Interaction Constants, and Atomic Properties for Excited States with pn Configurations of the Negative Ions, Neutral Atoms, and First Positive Ions from Boron to Bromine", Atomic Data, 4, 255 (1972).

69. 1972 S. Fraga & K.M.S. Saxena, "Hartree-Fock Values of Energies, Interaction Constants, and Atomic Properties for Excited States with 3dn4so and 3dn4s2 Configurations of the Negative Ions, Neutral Atoms, and First Four Positive Ions of the Transition Elements", Atomic Data, 4, 269 (1972).

70. 1972 K.M.S. Saxena & S. Fraga, "Orbit-Orbit Interaction in Many-Electron Atoms", Lietuvos Fizikos Rinkinys, 12, No. 6, 927 (1972).

71. 1972 K.M.S. Saxena & S. Fraga, "Electric Dipole Polarizabilities of Lanthanides and Actinides", J. Chem. Phys., 57, 1800 (1972).

72. 1973 K.M.S. Saxena & S. Fraga, "Electronic Structure of the Transition Elements", Can. J. Phys., 51, 644 (1973).

73. 1973 S. Fraga, K.M.S. Saxena & J. Karwowski, "Hartree-Fock Ionization Potentials of Atoms", Can. J. Phys., 51, 2063 (1973).

74. 1973 S. Fraga, J. Karwowski & K.M.S. Saxena, "Hartree-Fock Values of Coupling Constants, Polarizabilities, Susceptibilities, and Radii for the Neutral Atoms Helium to Nobelium", Atomic Data and Nuclear Data Tables, 12, No. 6, 467 (1973).

75. 1974 S. Fraga, "Electronic Structure of the Transactinides with 6dn7s2, 7pn, and 9sn Configurations", Anales de Fisica (Madrid), 70, 249 (1974).

76. 1974 J. Karwowski & S. Fraga, "Matrix Elements for Many Electron Atoms: Electrostatic Interaction Energies for One-Open Shell Configurations", Can. J. Phys., 52, 238 (1974).

77. 1974 J. Karwowski & S. Fraga, "Nuclear-Mass Dependence of the Dirac-Breit-Pauli Hamiltonian", Can. J. Phys., 52, 536 (1974).

78. 1974 S. Fraga & J. Karwowski, "Some Forgotten Terms of the Dirac-Breit-Pauli Equation", Can. J. Phys., 52, 1045 (1974).

79. 1974 J. Karwowski & S. Fraga, "Electronic Structure of the Alkaline Metals: Lithium Series", Acta Physica Polonica, A45, 405 (1974).

80. 1974 J. Karwowski & S. Fraga, "State Functions for Many-Electron Atoms: Eigenfunctions of L2 and S2 for One Open Shell Configurations", Can. J. Phys., 52, 1672 (1974).

81. 1974 J. Karwowski & S. Fraga, "State Functions for Many-Electron Atoms: Eigenfunctions of J2 and S2 for One Open Shell Configurations", Can. J. Phys., 52, 1845 (1974).

82. 1974 S. Fraga & J. Karwowski, "Relativistic Treatment for Bound-State Atomic Energies", Theor. Chim. Acta (Berlin), 35, 183 (1974).

83. 1975 S. Fraga, K.M.S. Saxena, J. Karwowski & B. Bray, "Atomic Ionization Potentials Derived from Theoretical Calculations", Can. J. Phys., 53, 2415 (1975).

84. 1975 J. Karwowski, K.M.S. Saxena & S. Fraga, "Fine Structure Intervals in Transition Elements", Can. J. Phys., 53, 2421 (1975).

85. 1977 S. Fraga & K.M.S. Saxena, "Atomic Energy Levels Derived from Theoretical Calculations: Boron Isoelectronic Series", Anales de Fisica, 73, 303 (1977).

86. 1977 K.M.S. Saxena & S. Fraga, "Atomic Energy Levels Derived from Theoretical Calculations: 1s22s2 ns Series of Boron I", Anales de Fisica, 73, 294 (1977).

87. 1977 S. Fraga & K.M.S. Saxena, "Atomic Energy Levels Derived from Theoretical Calculations: Fine-Structure Splittings of the Terms of the Configuration 1s2 2s1 2p2 of Boron through Neon VI", Anales de Fisica, 73, 306 (1977).

88. 1979 S. Fraga, "Schrodinger Local Energies", Phys. Rev., A19, 31 (1979).

89. 1979 S. Fraga, "Semiempirical Prediction of Atomic Energy Levels", Can. J. Phys., 56, 836 (1979).

90. 1980 S. Fraga, "Semiempirical Prediction of Electron Affinities", Can. J. Phys., 58, 544 (1980).

91. 1981 S. Fraga, "Possible Interactions of Cyclobutadiene with By-products in Inert Matrix Isolation Studies", Tetrahedron Lett., 22, 3343 (1981).

92. 1981 S. Fraga, "Lower Bounds for the Ground States of the He-Isoelectronic Series", Can. J. Phys., 59, 1668 (1981).

93. 1981 S. Fraga, "Z-Dependence of Atomic Orbital Energies", Anales de Fisica, A77, 39 (1981).

94. 1982 S. Fraga, "A Semiempirical Formulation for the Study of Molecular Interactions", J. Comput. Chem., 3, 329 (1982).

95. 1982 S. Fraga, "Molecular Associations and Reactions", in Current Aspects of Quantum Chemistry Ed. by R. Carbo. Elsevier Scientific Publishing Co., Amsterdam, 313 (1982).

96. 1982 S. Fraga, "Theoretical Prediction of Protein Antigenic Determinants from Amino Acid Sequences", Can. J. Chem., 60, 2606 (1982).

97. 1983 S. Fraga, "Recognition of Amino Acids in Solution", J. Mol. Struct.-Theochem., 94, 251 (1983).

98. 1983 S. Fraga, "A Theoretical Simulation of Bulk Water", Can. J. Phys., 61, 680 (1983).

99. 1983 S. Fraga, "Molecular Associations", Comput. Phys. Commun., 29, 351 (1983).

100. 1983 S. Fraga, "A Theoretical Study of the Solvation Contribution to the Heat of Neutralization", Anales de Fisica, A79, 42 (1983).

101. 1983 S. Fraga & S.H.M. Nilar, "Theoretical Simulation of Ionic Transport Through a Transmembrane Channel", Can. J. Biochem. Cell. Biol., 61, 856 (1983).

102. 1983 S. Fraga, "Determination of Antigenic Determinants", Comput. Phys. Commun., 30, 325 (1983).

103. 1984 B. Singh, E. Fraga, J. Widtman & S. Fraga, "Immunodominant regions of transplantation antigens: Synthesis and antigenicity of a determinant in the first domain of the H-2Kb molecule", Indian J. Chemistry, B23, 1237 (1984).

104. 1984 S.H.M. Nilar & S. Fraga. "Molecular associations: Values of the expansion parameters for new classes of atoms", J. Comput. Chem., 5, 261, (1984).

105. 1985 S. Fraga & B. Singh, "Theoretical prediction of the determinants of transplantation antigens", Prog. Clinical Biolog. Res., 172B, 379 (1985).

106. 1985 S. Fraga, B. Singh & B. Coghlan, "Theoretical studies of protein structures: Prediction of antigenic determinants", J. Molec. Struct.-Theochem., 120, 213 (1985).

107. 1985 B. Coghlan & S. Fraga, "Determination of proteinic structures: An experimentation program", Comput. Phys. Commun., 36, 391 (1985).

108. 1985 J.A. Sordo, M. Klobukowski & S. Fraga, "A theoretical simulation of bulk water: The effect of the dispersion energy contribution", Can. J. Phys., 63, 1264 (1985).

109. 1985 J.A. Sordo, M. Klobukowski & S. Fraga, "Theoretical Study of the tautomeric equilibrium of 4(1H)-pyridine in solution", J. Am. Chem. Soc., 107, 7569 (1985).

110. 1986 J.A. Sordo & S. Fraga, "Molecular associations: Values of the expansion parameters for new classes of atoms", J. Comput. Chem., 7, 55, (1986).

111. 1986 L. Seijo, M. Klobukowski, B. Mitchell & S. Fraga, "Recognition of amino acids in solution: The role of the hydrophobic forces", J. Biol. Phys., 14, 107 (1986).

112. 1986 L. Seijo, B. Coghlan & S. Fraga, "Association of proteins: Adaptation and coupling of two available programs", Comput. Phys. Commun., 41, 169 (1986).

113. 1986 S. Fraga, M. Klobukowski, J. Muszynska, K.M.S. Saxena & J.A. Sordo, "Matrix elements of the Breit Hamiltonian", Phys. Rev. , A34, 23 (1986).

114. 1987 S. Fraga, M. Klobukowski, J. Muszynska, K.M.S. Saxena, J.A. Sordo, J.D. Climenhaga & P. Clark, "Research in atomic structure: A configuration interaction program with relativistic corrections", Comput. Phys. Commun., 47, 159 (1987).

115. 1987 M. Campillo, S. Fraga & J.M. Martin, "Study of 5-Leu-enkephalin and three analogs by means of a semiempirical method based on a R-n expansion", Pharmacochem. Libr., 10, 295 (1987).

116. 1988 S. Fraga, R.S. Hodges, J.M.R. Parker, E. San Fabian & A. Vivier Bunge, "Computer modelling of protein structures", J. Molec. Struct. (Theochem), 166, 129 (1988).

117. 1988 M. Klobukowski & S. Fraga, "Accurate prediction of the experimental ground state total atomic energies", Phys. Rev., 38A, 1593 (1988).

118. 1988 S. Fraga, L. Seijo, M. Campillo, F. Moscardo & B. Singh, "Theoretical studies of transplantation antigens: Predicted conformation and structure-function relationship of the murine MHC class I antigen H-2Kb", J. Molec. Struct. (Theochem), 179, 27 (1988).

119. 1988 S. Fraga, "A measure of the error in wave functions", Int. J. Quantum Chem., 35, 505 (1988).

120. 1988 E. San Fabian & S. Fraga, "Hyperfine-structure interactions: Preliminary results", Can. J. Phys., 66, 583 (1988).

121. 1989 A.D. Jordan, F.W. Birss & S. Fraga, "A unified approach to problem solving in Physical Chemistry", J. Chem. Ed., 66, 694 (1989).

122. 1989 S. Fraga, E. San Fabian, J.A. Sordo, M. Campillo, J.D. Climenhaga, & M. Klobukowski, "Atomic energy levels from configuration interaction calculations with relativistic corrections", Int. J. Quantum Chem., 35, 325 (1989).

123. 1990 S. Fraga, E. San Fabian, S. Thornton & B. Singh, "Prediction of the secondary structure and functional sites of major histocompatibility complex (MHC) molecules", J. Molec. Recognition, 3, 65 (1990).

124. 1990 S. Thornton, E. San Fabian, S. Fraga, J.M.R. Parker & R.S. Hodges, "Theoretical prediction of secondary structures of proteins using recognition factors", J. Molec. Struct. (Theochem) 226, 87 (1991).

125. 1991 T.L. Sordo, J.A. Sordo & S. Fraga. "Nuclear-mass dependent spin-orbit interaction". Can. J. Phys., 69, 161, (1991).

126. 1991 S. Thornton, E. San Fabian, S. Fraga, J.M.R. Parker & R.S. Hodges, "Prediction of protein secondary structures using a combined method based on the recognition, Lim and Garnier-Osguthorpe-Robson algorithms". J. Molec. Struct. (Theochem), 232, 321 (1991).

127. 1991 S. Thornton and S. Fraga. "Theoretical studies of peptidic structures. Conformation of the tetrapeptide N-Acetyl-Asp-Glu-Lys-Ser-NH-CH3". Can. J. Chem., 69, 1636 (1991).

128. 1993 S. Fraga and S.E. Thornton. "Theoretical studies of peptidic structures. Environmental effects". Theoretica Chimica Acta, 85, 62 (1993).

129. 1993 S. Fraga, S.E. Thornton & B. Singh. "Elucidation of peptide conformation involved in the recognition of (EYA)5, EYK(EYA)4 and EYAEAA(EYA)3 peptides by MHC class II molecules and T-cell receptor". J. Molec. Struct. (Theochem) 286, 87 (1993).

130. 1994 S. Fraga and J.M.R. Parker. "Modelling of peptide and protein structures". Amino Acids 7, 175 (1994).

131. 1995 X. Liu, S. Fraga, A. Otter, P.G. Scott, & G. Kotovych, "Effect of a hydrophobic amino acid at position (i-1) on the stability of b-turns in hydrophilic pentapeptides as studied by NMR and Molecular Mechanics", Can. J. Chem., 73, 972-980 (1995).

132. 1998 S. Fraga and E.S. Fraga. A geometric analysis of the Schrödinger equation. J. Mol. Struct. (Theochem) 426, 1 (1998).

133. 1998 S. Fraga and E.S. Fraga. The Schrödinger Riccati equation. An application to the Hydrogen and Helium atoms. Polish J. Chem. 72, 1813 (1998).

134. 2001 S. Fraga, J.M. Garcia de la Vega and E.S. Fraga. Molecular Schrödinger-Riccati calculations. Test for the hydrogen-ion molecule. Theor. Chem. Acc. 106, 434 (2001).

Papers in non-refereed journals

135. 1967 E. Fraga & S. Fraga, "Estudios de Neuroquimica Cuántica", Afinidad, 28, 1157 (1967).

136. 1968 R.P. Messmer & S. Fraga, "Orbitales y geminales naturales en moléculas diatómicas", Afinidad, 25, 183 (1968).

137. 1968 C. Valdemoro & S. Fraga, "La estructura de las bases púricas y pirimidínicas y el código genético", Afinidad, 25, 221 (1968).

138. 1987 S. Fraga, L. Seijo, M. Campillo & B. Singh, "Hacia la prevencion del rechazo de trasplantes", Investigacion y Ciencia, 124, 6 (1987).

139. 1999 J.M. Garcia de la Vega, J.M.R. Parker, S. Fraga. Possible sources of error in the computer simulation of protein structures and interactions. In Pauling's legacy. Modern modelling of the chemical bond, edited by Z.B. Maksic and W.J. Orville-Thomas. Elsevier (Amsterdam).









Visiting professor

Instituto Roscasolano, C.S.I.C., Madrid (1969-70)

Instituto de Química Orgánica, C.S.I.C., Barcelona (1970)

Centro de Energía Nuclear, Mexico (1972)

Instituto de Física, Universidad Nacional Autónoma de México, México (1972)

Instytut Fizyki, Uniwersytet Mikolaja Kopernika, Torun, Polonia (1978)

II Escuela Latinoamericana de Química Teórica, Montevideo (1982)

Facultad de Química, Bioquímica y Farmacia, Universidad Nacional de San Luis, Argentina (1983)

Facultad de Ciencias Exactas y Naturales, Universidad de Buenos Aires (1983)

IV Escuela Latinoamericana de Química Teórica, Caracas (1984)

V Escuela Latinoamericana de Química Teórica, La Habana (1986)

Industrial Research Institute, Osaka, Japan (1991)

Depto. Quimica Fisica Aplicada, Universidad Autonoma de Madrid (1998, 1999)

Invited Conference Lectures

Gordon Conference on Theoretical Chemistry, New Hampshire (1966)

2nd Canadian Symposium on Theoretical Chemistry, Montreal (1967)

4th Canadian Symposium on Theoretical Chemistry, Vancouver (1971)

V Congresso Internacional de Químicos Teóricos de Expresión Latina, Morelia, México (1974)

XII Congreso Internacional de Quimicos Teoricos de Expresion Latina, Barcelona (1981)

Chemical Institute of Canada Conference, Toronto (1982)

Conference on the Molecular Basis of Cancer, Buffalo (1984)

XV Congreso Internacional de Quimicos Teoricos de Expresion latina, Viana do Castelo (1984)

Conference of the Canadian Association of Physicists, Edmonton (1985)

Conference of the American Chemical Society (Symposium on Theory at the Interface of Chemistry and Biology) Anaheim (1986)

XVII Congreso de Quimicos Teoricos de Expresion Latina, Peniscola (1987)

Symposium on Theory of Environmental Effects on Molecular Structure and Chemical Reactivity, St. John's (1989)

Pacifichem '89, Honolulu (1989)

WATOC 90, Toronto (1990)

Chemical Institute of Canada Conference, Halifax (1990)

XXIII Congreso Internacional de Quimicos Teoricos de Expresion Latina, Caceres, Spain (1996)

Invited Lectures

Centre de Méchanique Ondultatoire Appliquée, Paris (1970)

Département de Chimie, Université de Montreal (1982)

Departamento de Química, Universidad de la Habana (1982)

Departamento de Química Física, Universidad de Valencia (1983)

Facultad de Física, Universidad de Santander (1983)

Facultad de Química, Universidad de Oviedo (1983)

Quantum Chemistry Workshop, Universidad Autonoma de Barcelona (1984)

Departamento de Quimica Organica, Universidad de Malaga (1985)

Instituto de Fisica del Estado Solido, Consejo Superior de Investigaciones Cientificas (Madrid, 1985)

Departamento de Quimica Fisica, Universidad de Alicante (1985)

Departamento de Fisica Teorica, Universidad de Oriente (Santiago de Cuba, 1986)

Departamento de Fisica Moderna, Universidad de Granada (1988)

Instituto de Estructura de la Materia, Consejo Superior de Investigaciones Cientificas (Madrid, 1988)

Other activities

1st Canadian Symposium on Theoretical Chemistry, Edmonton (1965)





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