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John W.D. Connolly


Ph. D. University of Florida 1966

Selected Publications:

1. "Energy Bands of Ferromagnetic Nickel", Phys. Rev. 159, 415-426 (1967).

2. "A Self-consistent Calculation of the Energy Bands of Ferromagnetic Nickel", Intern. J. Quantum Chem. 1S, 615-618 (1967).

3. "On Calculating the Localized Electronic States of Surface and Line Defects", Phys. Letters 28A, 291-2 (1968). With K.H. Johnson.

4. "The Energy Band Structure of Magnetic Transition Metals", Intern. J. Quantum Chem. 2S, 257-263 (1968).

5. "Excited States in Metallic Aluminum", Intern. J. Quantum Chem. 3S, 807-812 (1970).

6. "The Electronic Structure of Cesium Chloride Type Intermetallic Compounds", Intern. J. Quantum Chem. 3S, 813- 825 (1970). With K.H. Johnson.

7. "The Calculation of Densities of States by L.C.A.O. Interpolation of Energy Bands", Proc. N.B.S. Spec. Publ. 323, 27-32 (1971).

8. "Electronic Densities of States and Optical Properties of CsCl Type Intermetallic Compounds", N.B.S. Spec. Publ. 323, 19-26 (1971). With K.H. Johnson.

9. "A Comparison of Different Computer-Oriented Methods of Energy Bands in Solids", in Computational Methods in Band Theory (Plenum Press 1971), pp 3-15.

10. "The Comparison between Theoretical and 'Experimental' Band Structures", Intern. J. Quantum Chem. 4S, 419-424 (1971).

11. "Approximate Numerical Hartree-Fock Methods for Molecular Calculations", J. Chem. Phys. 55, 4710-4714 (1971). With Karlheinz Schwarz.

12. "Calculation of the Ionization Energies of the Sulphur Hexafluoride Molecule by the Multiple Scattering Method",Chem. Phys. Letters 10, 616-622 (1971). With K.H.Johnson.

13. "Total Energy in the Multiple Scattering Formalism: Application to the Water Molecule", J. Chem. Phys. 56, 5529- 5533 (1972). With J.R. Sabin.

14. "The Calculation of Molecular Ionization Potentials: Comparison of MSX|a| and ESCA", Intern. J. Quantum Chem. 6S, 201-208 (1972).

15. "The Valence of Sulfur in Glass of Basaltic Composition formed under Conditions of Low Oxidation Potential", American Mineralogist 57, 1515-1517 (1972). With D.R.Haughton.

16. "Self-Consistent-Field Xa Cluster Calculations for the Ground State Ne&s'2 Molecule", Chem. Phys. Letters 16, 81-82 (1972). With D.D. Konowalow, P. Weinberger and J.L. Calais

17. "MSXa Calculation of the Energy Level Structure of XeF&s'6, Chem. Phys. Letters 17, 203-206 (1972). With E.W. Phillips and S.B. Trickey.

18. "The SCF-Xa Scattered Wave Method", in Computational Methods for Large Molecules and Localized States in Solids (Plenum Press 1973) pp. 161-201. With K.H. Johnson and J.G. Norman.

19. "Localized Electron Excitations in Transition Metal Oxides:, Solid State Communications ,12, 313-317 (1973). With K.H.Johnson and R.P. Messmer.

20. "Optical Spectra of Some Octahedral Transition Metal Fluorides as Calculated by the Multiple Scattering Method", Chem. Phys. Letters 20 323-328 (1973). With S. Larsson.

21. "Application of the SCF-X-a Scattered Wave Method to the Calculation of Molecular Properties", in Energy, Structure and Reactivity, (edited by D.W. Smith and W.B. McRae, John Wiley 1973), pp. 85-110. With K.H. Johnson.

22. "The Calculation of Molecular ESCA Spectra by the Multiple Scattering X-|a| Method", J. Chem. Phys. 58, 4265- 4277 (1973). With U. Gelius, C. Nordling and H. Siegbahn.

23. "Rydberg States in H&s'2.O", J. Chem. Phys. 58, 5163 (1973). With A.M. Boring, J.H. Wood and J.W. Moskowitz.

24. "Non-Muffin-Tin Charge Density Corrections to the Multiple Scattering X|a| Method", Intern. J. Quantum Chem. 7S 279-289 (1973). With J.B. Danese.

25. "Calculation of the Total Energy in the Multiple Scattering X|a| Method. I. General Theory", J. Chem. Phys. 61, 3063-3070 (1974). With J.B. Danese.

26. "The Calculation of Heavy Atom Ionization Potentials by the Relativistic Transition State Approximation", Chem. Phys. Letters 28, 482-484 (1974). With M.L. DeSequeira

27. "Spin and Bonding Properties and Optical Spectra of Octahedral Transition Metal Complexes using the Multiple Scattering Method", J. Chem. Phys. 60, 1514-1521 (1974). With S.Larsson

28. "The Electronic Structure of Octahedral Transition Metal Halogenides", Intern. J. Quantum Chem. 8S, 145-160 (1974). With S. Larsson, E.K. Viinikka and M.L. DeSequeira.

29. "The Electronic Structure of the Chromate and Vanadate Ions", J. Chem. Phys. 63, 1455 (1975). With V. Gubanov and J. Weber.

30. "Mossbauer Isomer Shifts and the Multiple Scattering Method", J. Chem. Phys. Solids 36 1419. With M.L. DeSequeira and S. Larsson.

31. "MSX|a| Calculation of the Barrier to Internal Rotation in Ethylene", Intern. J. Quantum Chem. 9S, 129 (1975). With J.Weber.

32. "MSX|a| Calculations of Octahedral Clusters in Titanium and Vanadium Oxides", Chem. Physics 11, 319 (1975). With V.A.Gubanov and J. Weber.

33. "MSX|a| Calculations on Boron Trihalides and Comparison with Their Photoelectron Spectra", Chem. Phys. Letters 37, 55 (1976). With H. Preston, J.J. Kaufman, J. Keller and J.B.Danese.

34. "Calculations of the Electronic Structure of Color Centers", Phys. Rev. B 14 772 (1976). With H.L. Yu and M.L.DeSequeira. John Connolly PUBLICATIONS (Cont'd)

35. "Cluster Calculations on Solid Titanium Carbide", Chem. Phys. Letters 44 139 (1976). With V.A. Gubanov.

36. "Some Remarks on the Overlapping Sphere Model for Molecular Orbitals", Intern. J. Quantum Chem. |10S|, 141 (1976). With J.C. Slater.

37. "The X|a| Method", Chapter 4 of Modern Theoretical Chemistry, Volume 7: Semiempirical Methods of Electronic Structure Calculations, Part A: Techniques, edited by Gerald A. Segal (Plenum Press 1977), pp. 105-132.

38. "MSX|a| Total Energy Calculations with Non-Muffin-Tin Corrections for Oxygen Adsorbed on a Nickel Surface", Surface Science 65, 700 (1977). With C.H. Li.

39. "On the Applicability of LCAO-X|a| Methods to Molecules Containing Transitional Metal Atoms", Intern. J. Quantum Chem. 11S, 81 (1977). With B.I. Dunlap and J.R.Sabin.

40. "Electronic Structure of Excimer Molecular Lasers", Intern. J. Quantum Chem. 13, 169 (1978). With H.H. Michels.

41. "On Some Approximations in Applications of X|a| Theory", J. Chem. Phys. 71, 3396 (1979). With B.I. Dunlap and J.R.Sabin.

42. "On First-row Diatomic Molecules and Local Density Models", J. Chem. Phys. 71, 4993 (1979). With B.I. Dunlap and J.R.Sabin.

43. "Electronic Structure and Photoabsorption of the Hg&s'2.&S'+ Dimer Ion", Chem. Phys. Letters 68, 549 (1979). With H.H. Michels and R.H. Hobbs.

44. "Band Structure and Superconductivity in Bi&s'3.Sr and Bi&s'3.Eu", Phys. Rev. B |26|, 4951 (1982). With D.A. Papaconstantopoulos, B.M. Klein and L.L. Boyer.

45. "Density Functional Theory Applied to Phase Transformations in Transition Metal Alloys", Phys. Rev. B |27|, 5169 (1983). With A.R. Williams.

46. "Cohesion, Compound Formation and Phase Diagrams from First Principles", in Alloy Phase Diagrams, L.H. Bennett, T.B.Massalski, B.C. Giessen, Eds. (North Holland, 1983), pp.17-28. With A.R. Williams, C.D. Gelatt and V.L. Moruzzi.

47. "Alloy Phase Diagrams from First Principles", in The Electronic Structure of Complex Systems|, P. Phariseau and W.M. Temmerman, Eds. (Plenum Press, 1984), pp. 581-592. With A.R. Williams.

48. "The Technological Importance of Supercomputers", Bell Atlantic Quarterly, Vol. II, No. 4, p. 31 (1985).

49. "NSF and the World of Supercomputers", in Supercomputers, Algorithms, Architectures and Scientific Computation, F.A. Matsen and T. Tajima, Eds. (University of Texas Press 1986), pp. 1-9.

50. "The Status of the NSF Program in Supercomputing", in Large Scale Computational Device Modelling|, K. Hess, Ed. (U. of Illinois, 1986), pp. 1-5. John Connolly PUBLICATIONS (Cont'd)

51. "NSFNET: A National Network for Science and Engineering Research", in Control Data World, Vol. I, No. 5, pp5-6 (1987)

52. "The National Supercomputer Facility", in Supercomputer, Vol. 15, p. 4 (1987).

53. "The Supercomputer Era" (Book Review) in Intern. J. Supercomputer Appl. 2, 95 (1988).

54. Statement on "Computer Networks and High Performance Computing" Senate Hearing Proceedings 100-947(U.S. Government Printing Office 1988) pp. 80-89.

55. "Computational Aspects of Non-equilibrium Phenomena", Proceedings of the John von Neumann Conference on Condensed Matter Physics, (Princeton, NJ 1988).

56. "Supercomputing with the IBM 3090 VF", Supercomputing Review, Vol. 2, No. 7, p. 48 (1989).

57. "High Performance Computing in the World Market: Part I", Supercomputing Review, Vol. 2, No. 12, p. 38 (1989).

58. "High Performance Computing in the World Market: Part II", Supercomputing Review, Vol. 3, No. 1, p. 40 (1990).

59. "The Cuckoo's Egg: Tracking a Spy Through the Maze of Computer Espionage" (Book Review) in Physics Today, Vol. 43, No. 8 (August 1990), pp. 75-76.

60. "Introduction to Physical Science and Mathematics", in the Proceedings of the Conference on Large Scale Analysis and Modeling IBM 3090 Supercomputing, Gainesville, Florida (1990).

61. "Supercomputing in the 90's", in Integral Methods in Scienceand Engineering, A. Haji-Sheikh, Ed. (Hemisphere Publishing Co., 1991)pp. 493-500.

62. "The Grand Challenges, the Global Village and the Great Debate", in the Proceedings of the First World Conference in Parallel Computing in Engineering and Engineering Education, UNESCO, Paris 1990 (Chameleon Press, London, 1990) pp. 151-8.

63. "Tight-Binding Molecular Dynamics Study of Transition Metal Clusters". With M. Menon, N. Lathiotakis and A.Andriotis. Phys. Rev. B. 50, 8903 (1994).

64. "Structure and Stability of Ni Clusters: a Tight-Binding Molecular-Dynamics Study". With N.N. Lathiotakis, A.N. Andriotis and M. Menon, Europhysics Letters 29, 135 (1995).


1. "Attenuation of Microwaves from a Hypersonic Re-entry Vehicle", CARDE Technical Memorandum No. 358/60 (1960).

2. "Energy Bands of Nickel", Bull. Am. Phys. Soc. 11, 531 |(1965).

3. "The Energy Band Structure of Ferromagnetic Nickel", University of Florida Quantum Theory Project Report No. 94 (1966).

4. "Electronic Structure of Ni and EuS" MIT Solid State and |Molecular Theory Group Quarterly Progress Report No. 62, 3 (1966). With S.J. Cho, J.B. Conklin, Jr. and J.C. Slater.

5. "Energy Bands of Ferromagnetic Nickel", Bull. Am. Phys. Soc. 12, 135 (1967).

6. "Energy Band Structure of Aluminum Above the Fermi Level",Bull. Am. Phys. Soc.14, 359 (1969). With P.E. Best.

7. "The Localized Electronic Structure of Crystal Imperfections. II. The Bound States of Surface and Line Defects", MIT Solid State and Molecular Theory Group Semiannual Progress Report No. 70 101 (1969). With K.H. Johnson.

8. "The Electronic Structure of CsCl Type Intermetallic Compounds. II. Beta Prime AuZn and NiAl", MIT Solid State and Molecular Theory Group Semiannual Progress Report No. 71, 24 (1969). With K.H. Johnson.

9. "A Comparison of Energy Band Models", Bull. Am. Phys. Soc. 15, 884 (1970). (Invited Paper).

10. "A Non-Spherical Modification to the Augmented Plane Wave Method", MIT Solid State and Molecular Theory Group Semiannual Progress Report No. 72, 26 (1970)

11. "The Relativistic Energy Band Structure of Au", MIT Solid State and Molecular Theory Group Semiannual Progress Report No 72 19 (1970).

12. "A Non-Spherical Modification to the APW Method, II. Addendum", MIT Solid State and Molecular Theory Group Semiannual Progress Report No. 73, 1 (1970).

13. "A Manual for MUSCATEL", Quantum Theory Project Report No. 82 (1972).

14. "The Calculation of ESCA Spectra", Uppsala University Institute of Physics Report No. 800 (1972). With U. Gelius, H. Siegbahn and C. Nordling.

15. "Localized Electronic Excitations in Transition Metal Oxides", General Electric Report No. 72CRD286 (1972). With K.H. Johnson and R.P. Messmer.

16. "Ab initio Calculations on Benzene and Pyridine by the MSX|a| Method", Molecular Spectroscopy Symposium, Columbus,Ohio (1973) p. 114. With V.J. Koester.

17. "The Calculation of Molecular Photoelectron Spectra by the Multiple Scattering X-Alpha Method", Bull. Am. Phys. Soc. |19|, 100 (1974). (Invited Paper).

18. "Attempts to Solve the General Non-Spherical Self Consistent Local Potential Equations", CECAM Report, Universite de Paris XI (1976).

19. "Spin-Polarized LCAO-X-Alpha-SCF Studies of the Interaction of a Hydrogen Atom with Small Clusters of Nickel Atoms", Bull. Am. Phys. Soc. |22|, 314 (1977). With B.I. Dunlap and J.R. Sabin.

20. "Electronic Structure of Bismuth Compounds with Superconductivity and Magnetic Order", Bull. Am. Phys. Soc. |24|, 268 (1979). With D.A. Papaconstantopoulos, L.L.Boyer and B.M. Klein.

21. "On X-Alpha Potential Surfaces for Small Molecules "Proceedings of Texas Conference on Theoretical Approaches to Chemical Dynamics| (1981). With B.I. Dunlap and J.R. Sabin.

22. "Elastic Strain Models of the Reconstruction of Si(001)",Bull. Am. Phys. Soc. |27|, 271 (1982). With P.M. Marcus.

23. "Alloy Phase Diagrams from First Principles", Bull. Am. Phys.Soc. |28|, 356 (1983). (Invited Paper).

24. "Federal Agency Funding Policies and Grantsmanship", Bull. Am. Phys. Soc. |28|, 477 (1983). (Invited Paper).

25. "Molecular Dynamics of Transition Metal Clusters", Bull. Am. Phys. Soc. |39|, (1994). With M. Menon.