PHILIP J. STEPHENS PUBLICATIONS: 1964-2008

1. The Stark Effect in Molecules with Strong Nuclear Quadrupole Coupling, A.D.

Buckingham and P.J. Stephens, Molecular Physics, 7, 48l-491 (l964). 2. Proton Chemical Shifts in the Nuclear Magnetic Resonance Spectra of Transition-

metal Hydrides: Octahedral Complexes, A.D. Buckingham and P.J. Stephens, J. Chem. Soc., 2747-2759 (l964).

3. Proton Chemical Shifts in the Nuclear Magnetic Resonance Spectra of Transition-

metal Hydrides: Square-planar Platinum (II) Complexes, A.D. Buckingham and P.J. Stephens, J. Chem. Soc., 4583-4587 (l964).

4. The Chemical Shifts of Protons in Transition Metal Hydrides, A.D. Buckingham

and P.J. Stephens, Nuclear Magnetic Resonance in Chemistry, Academic Press, N.Y., p.35-43 (l965).

5. The Faraday Rotation of Allowed Transitions: Charge-Transfer Transitions in

K3Fe(CN)6, P.J. Stephens, Inorg. Chem., 4, l690-1692 (l965). 6. Dispersion of the Faraday Effect in CoCl42-, P.J. Stephens, J. Chem. Phys., 43,

4444-4446 (l965). 7. The Magnetic Optical Activity of the n-> π* Carbonyl Transition, A.J. McCaffery,

G.N. Henning, P.N. Schatz, A.B. Ritchie, H.P. Perzanowski, O.R. Rodig, A.W. Norvelle, Jr. and P.J. Stephens, Chem. Commun., 520-522 (l966).

8. Faraday Effect of Vibronically Allowed Transitions: d -> d Transitions in Co (III)

Complexes, P.J. Stephens, J. Chem. Phys., 44, 4060-4061 (l966). 9. Magneto-Optical Rotatory Dispersion of Porphyrins and Phthalocyanines, P.J. Stephens,

W. Suetaka and P.N. Schatz, J. Chem. Phys., 44, 4592-4602 (1966). 10. Faraday Effect of Charge-Transfer Transitions in Fe(CN)6�3-, MnO4

-, and CrO42-,

P.N. Schatz, A.J. McCaffery, W. Suetaka, G.N. Henning, A.B. Ritchie and P.J. Stephens, J. Chem. Phys., 45, 722-734 (l966).

11. Magnetic Optical Activity, A. D. Buckingham and P.J. Stephens, Ann. Rev. Phys. Chem., 17, 399-432 (1966).

12. The Magnetic Optical Activity of d -> d Transitions. Octahedral Chromium (III),

Cobalt (III), Cobalt (II), Nickel(II) and Manganese (II) Complexes, A.J. McCaffery, P.J. Stephens and P.N. Schatz, Inorg. Chem., 6, 1614-1625 (l967).

13. Magnetic Circular Dichroism of Benzene, Triphenylene and Coronene, P.J.

Stephens, P.N. Schatz, A.B. Ritchie and A.J. McCaffery, J. Chem. Phys. 48, 132-138 (l968).

14. Magnetic Circular Dichroism of Charge-Transfer Transitions in SbCl6- and

SnCl62-, P.N. Schatz, P.J. Stephens, G.N. Henning and A.J. McCaffery, Inorg. Chem., 7, 1246-1248 (1968).

15. The Magnetic Circular Dichroism of Ni(CN)4

2-, P.J. Stephens, A.J. McCaffery and P.N. Schatz, Inorg. Chem., 7, 1923-1925 (l968).

16. Magnetic Circular Dichroism of Charge-Transfer Transitions: Low-Spin d5

Hexahalide Complexes, G.N. Henning, A.J. McCaffery, P.N. Schatz and P.J. Stephens, J. Chem. Phys., 48, 5656-5661 (l968).

17. Zeeman Study of the Jahn-Teller Effect in the 3T2g State of Al2O3:V3+, P.J.

Stephens and M. Lowe-Pariseau, Phys. Rev., 171, 322-335 (1968). 18. Excited State Magnetic Moments Through Moment Analysis of Magnetic

Circular Dichroism, P.J. Stephens, Chem. Phys. Lett. 2, 241-244 (1968). 19. Magnetic Circular Dichroism of d8 Square-Planar Complexes, A.J. McCaffery,

P.N. Schatz and P.J. Stephens, J. Am. Chem. Soc., 90, 5730-5735 (1968). 20. Dynamic Jahn-Teller Effect in Trigonally Distorted Cubic Systems, P.J. Stephens,

J. Chem Phys., 51, 1995-2005 (1969). 21. Identification of New Species by Magnetic Circular Dichroism: Square-Planar

S42+, P.J. Stephens, Chem. Commun., 1496-1497 (1969).

22. Magnetic Circular Dichroism of Se4

2+ and Te42+, P.J. Stephens, Faraday Society

Symposium, No. 3, p.40-48 (1969).

23. Theory of Magnetic Circular Dichroism, P.J. Stephens, J. Chem. Phys. 52, 3489-3516 (1970).

24. Magnetic Circular Dichroism of the LiF F Center, G.A. Osborne, B.D. Bird, P.J.

Stephens, J.J. Duffield and A. Abu-Shumays, Solid State Communications 9, 33-36 (1971).

25. Detection and Assignment of Weak Absorption Bands by Magnetic Circular

Dichroism: Spin-Forbidden Transitions of CoCl42-, J. A. Lomenzo, B.D. Bird, G.A.

Osborne and P.J. Stephens, Chem. Phys. Lett. 9, 332-335 (1971). 26. Moment Analysis of Magnetic Circular Dichroism: Diamagnetic Molecular

Solutions, P.J. Stephens, R. L. Mowery and P.N. Schatz, J. Chem. Phys. 55, 224-231 (1971).

27. Identification of S4

+ in Sulphur-Oleum Solutions, R.A. Beaudet and P.J. Stephens, Chem. Commun., 1083-1084 (1971).

28. Electronic Spectra of Coordination Compounds, D.S. McClure and P.J. Stephens,

in Coordination Chemistry, Vol. 1, ACS Monograph 168, Ed. A.E. Martell, Van Nostrand Reinhold Co., New York, p. 84-133 (1971).

29. Magnetic Circular Dichroism of Impurities in Solids: Allowed Electronic

Transitions and the LiF F Center, G.A. Osborne and P.J. Stephens, J. Chem. Phys. 56, 609-618 (1972).

30. Magnetic Circular Dichroism of Impurities in Solids: Vibrationally Induced d->d

Transitions in MgO:Ni2+, B.D. Bird, G.A. Osborne and P.J. Stephens, Phys. Rev. B5, 1800-1812 (1972).

31. Infrared Magnetic Circular Dichroism: On the Misidentification of the 2Eg State

of MgO:Co2+, J.C. Cheng, A. Mann, G.A. Osborne and P.J. Stephens, J. Chem. Phys., 57, 4051-4052 (1972).

32. A Near-Infrared Circular Dichroism and Magnetic Circular Dichroism

Instrument, G.A. Osborne, J.C. Cheng and P.J. Stephens, Rev. Sci. Instrum. 44, 10-15 (1973).

33. Infrared Magnetic Circular Dichroism: A New Spectroscopic Tool for the Study

of Metalloproteins, J.C.Cheng, G.A. Osborne, P.J. Stephens and W.A. Eaton, Nature 241, 193-194 (1973).

34. Stress-Induced Linear Dichroism Studies of Molecules in Solids: S2-, S3

- and Se2-

in KI, A.C. Boccara, J. Duran, B. Briat and P.J. Stephens, Chem. Phys. Lett., 19, 187-190 (1973).

35. Magnetic Circular Dichroism of Impurities in Solids: MgO:Co2+, A.J. Mann and

P.J. Stephens, Phys. Rev. B 9, 863-874 (1974). 36. Magnetic Circular Dichroism of Impurities in Solids: KMgF3:Co2+, A.J. Mann

and P.J. Stephens, Chem. Phys. 4, 96-106 (1974). 37. Magnetic Circular Dichroism, P.J. Stephens, Ann. Rev. Phys. Chem. 25, 201-232

(1974). 38. Magnetic Circular Dichroism Spectra of the Halogen Molecules, I2, Br2 and Cl2.

Resolution of Overlapping Ou+ (3Π) and 1Π Bands, M. Brith, O. Schnepp and P.J.

Stephens, Chem. Phys. Lett. 26, 549-552 (1974). 39. The Magnetic Circular Dichroism Spectrum of Benzene and Toluene and the

Magnetic Moment of the 1Elu State, S.D. Allen, M.G. Mason, O. Schnepp and P.J. Stephens, Chem. Phys. Lett. 30, 140-142 (1975).

40. The Magnetic Circular Dichroism Spectrum of the Halogen Molecules I2, Br2 and

Cl2. Resolution of Overlapping Continua, M. Brith, M.D. Rowe, O. Schnepp and P.J. Stephens, Chem. Phys. 9, 57-73 (1975).

41. Vibrational-Electronic Interactions, P.J. Stephens in Electronic States of Inorganic

Compounds: New Experimental Techniques, D. Reidel, l975, Ed. P. Day, p. 95-112.

42. Theory of Magnetic Circular Dichroism Spectroscopy, P.J. Stephens in Electronic

States of Inorganic Compounds: New Experimental Techniques, D. Reidel, 1975, Ed. P. Day, p. 141-156.

43. Polarization Scrambling Using a Photoelastic Modulator: Application to Circular

Dichroism Measurement, J. C. Cheng, L.A. Nafie and P.J. Stephens, J. Opt. Soc. Am. 65, 1031-1035 (1975).

44. Vibrational Circular Dichroism of 2,2,2-Trifluoro-1-Phenylethanol, L.A. Nafie,

J.C. Cheng and P.J. Stephens, J. Am Chem. Soc. 97, 3842 (l975). 45. Infrared Absorption and Magnetic Circular Dichroism of Cs2ZrCl6:Ir4+, T.A.

Keiderling, P.J. Stephens, S.B. Piepho, J.L. Slater and P.N. Schatz, Chem. Phys. 11, 343-348 (l975).

46. Magnetic Circular Dichroism, P.J. Stephens, Adv. Chem. Phys. 35, l97-264 (l976).

47. The Study of Spin-States of Heme Proteins by Near Infrared Magnetic Circular

Dichroism, P.J. Stephens, J.C. Sutherland, J.C. Cheng and W.A. Eaton, in Excited States of Biological Molecules, Ed. J.B. Birks, Wiley, l976, p. 434-442.

48. Vibrational Circular Dichroism, L.A. Nafie, T.A. Keiderling and P.J. Stephens, J.

Am. Chem. Soc. 98, 2715-2723 (l976). 49. Vibrational Circular Dichroism of Overtone and Combination Bands, T.A.

Keiderling and P.J. Stephens, Chem. Phys. Lett. 41, 46-48 (l976). 50. Infrared and Visible Circular Dichroism and Magnetic Circular Dichroism

Studies on Cobalt (II)-Substituted Blue Copper Proteins, E.I. Solomon, J. Rawlings, D.R. McMillin, P.J. Stephens and H.B. Gray, J. Am. Chem. Soc. 98, 8046-8048 (l976).

51. Polarized Light in Chemistry, P.J. Stephens, Proc. Soc. Photo-Opt. Inst. Eng. 88,

75-77 (1976). 52. Near-Infrared Magnetic Circular Dichroism of Cytochrome c‘, J. Rawlings, P.J.

Stephens, L.A. Nafie and M.D. Kamen, Biochem. 16, 1725-1729 (1977). 53. Structure and Electron Transfer Reactions of Blue Copper Proteins, H.B. Gray,

C.L. Coyle, D.M. Dooley, P.J. Grunthaner, J.W. Hare, R.A. Holwerda, J.V. McArdle, D.R. McMillin, J. Rawlings, R.C. Rosenberg, N. Sailasuta, E.I. Solomon, P.J. Stephens, S. Wherland and J.A. Wurzbach, Advances in Chemistry Series No. 162, Bioinorganic Chemistry --II, Ed. Kenneth N. Raymond, ACS 1977, p. 145-155.

54. Vibrational Circular Dichroism of Dimethyl Tartrate. A Coupled Oscillator, T.A.

Keiderling and P.J. Stephens, J. Am. Chem. Soc. 99, 8061-8062 (1977). 55. Vibrational Optical Activity, R. Clark and P.J. Stephens, Proc. Soc. Photo-Opt.

Inst. Eng. 112, 127-131 (l977). 56. Circular Dichroism and Magnetic Circular Dichroism of Iron-Sulfur Proteins, P.J.

Stephens, A.J. Thomson, J.B.R. Dunn, T.A. Keiderling, J. Rawlings, K.K. Rao and D. O. Hall, Biochem. 17, 4770-4778 (1978).

57. Optical Spectra of Oxy- and Deoxyhemoglobin, W.A. Eaton, L.K. Hanson, P.J.

Stephens, J.C. Sutherland and J.B.R. Dunn, J. Am. Chem. Soc., 100, 4991-5003 (1978).

58. Cluster Characterization in Iron-Sulfur Proteins by Magnetic Circular Dichroism, P.J. Stephens, A.J. Thomson, T.A. Keiderling, J. Rawlings, K.K. Rao and D.O. Hall, Proc. Nat. Acad. Sci., 75, 5273-5275 (1978).

59. Vibrational Circular Dichroism: The Experimental Viewpoint, P.J. Stephens and

R. Clark, in Optical Activity and Chiral Discrimination, D. Reidel, l979, Ed. S.F. Mason, p. 263-287.

60. Vibrational Circular Dichroism of Spirononadiene. Fixed Partial Charge

Calculations, T.A. Keiderling and P.J. Stephens, J. Am. Chem. Soc., 101, 1396-1400 (1979).

61. Circular Dichroism and Magnetic Circular Dichroism of Nitrogenase Proteins,

P.J. Stephens, C.E. McKenna, B.E. Smith, H.T. Nguyen, M.C. McKenna, A.J. Thomson, F. Devlin and J.B. Jones, Proc. Nat. Acad. Sci., 76, 2585-2589 (1979).

62. Spectroscopic Studies of Rhus vernicifera and Polyporus versicolor Laccase.

Electronic Structures of the Copper Sites, D.M. Dooley, J. Rawlings, J.H. Dawson, P.J. Stephens, L.-E. Andreasson, B.G. Malmstrom and H.B. Gray, J. Am. Chem. Soc., 101, 5038-5046 (1979).

63. Spectroscopic Studies of Ceruloplasmin. Electronic Structures of the Copper

Sites, J.H. Dawson, D.M. Dooley, R. Clark, P.J. Stephens and H.B. Gray, J. Am. Chem. Soc., 101, 5046-5053 (1979).

64. Spectroscopic Studies of Stellacyanin, Plastocyanin and Azurin. Electronic

Structure of the Blue Copper Sites, E.I. Solomon, J.W. Hare, D. M. Dooley, J.H. Dawson, P.J. Stephens and H.B. Gray, J. Am. Chem. Soc., 102, 168-178 (1980).

65. Spectroscopic Studies of Ascorbate Oxidase. Electronic Structure of the Blue

Copper Sites, D.M. Dooley, J.H. Dawson, P.J. Stephens and H.B. Gray, Biochemistry 20, 2024-2028 (1981).

66. Circular Dichroism and Magnetic Circular Dichroism of Reduced Molybdenum-

Iron Protein of Azotobacter vinelandii Nitrogenase, P.J. Stephens, C.E. McKenna, M.C. McKenna, H.T. Nguyen and F. Devlin, Biochemistry 20, 2857-2864 (l981).

67. Circular Dichroism and Magnetic Circular Dichroism Studies of Nitrogenase

Proteins, P.J. Stephens, C.E. McKenna, M.C. McKenna, H.T. Nguyen, T.V. Morgan and F. Devlin in Current Perspectives in Nitrogen Fixation, Eds. A.H. Gibson and W.E. Newton, Elsevier, 1981, p. 357.

68. Circular Dichroism and Magnetic Circular Dichroism of Nitrogenase Proteins, P.J. Stephens, C.E. McKenna, M.C. McKenna, H.T. Nguyen and D.J. Lowe, in Electron Transport and Oxygen Utilization, Ed. C. Ho, Elsevier, 1982, 405-409.

69. Vibrational Circular Dichroism of Matrix-Isolated Molecules, D.W. Schlosser, F.

Devlin, K. Jalkanen and P.J. Stephens, Chem. Phys. Lett., 88, 286-291 (1982). 70. Nitrogenase: Preparative Methods as a Basis for New Investigative Approaches:

or, When Less Cytochrome is Better, C.E. McKenna, H.T. Nguyen, C.W. Huang, M.C. McKenna, J.B. Jones and P.J. Stephens, in From Cyclotrons to Cytochromes: Essays in Molecular Biology and Chemistry, N.O. Kaplan and A. Robinson eds., Academic Press, New York, 1982, p. 397-416.

71. Magnetic Circular Dichroism Determination of Zero-Field Splitting in Chloro

(meso-tetraphenylporphinato) Iron (III), W.R. Browett, A.F. Fucaloro, T.V. Morgan and P.J. Stephens, J. Am. Chem. Soc. 105, 1868-1872 (1983).

72. Spectroscopic Studies of Ferricyanide Oxidation of Azotobacter vinelandii

Ferredoxin I, T.V. Morgan, P.J. Stephens, F. Devlin, C.D. Stout, K.A. Melis and B.K. Burgess, Proc. Nat. Acad. Sci., 81, 1931-1935 (1984).

73. Reconstitution of Azotobacter vinelandii Ferredoxin I as a {2[4Fe-4S]1+/2+}

Protein, T. V. Morgan, P.J. Stephens, B.K. Burgess and C.D. Stout, FEBS Letters 167, 137-141 (1984).

74. Substrate Interactions with Nitrogenase and its Fe-Mo Cofactor: Chemical and

Spectroscopic Investigations, C.E. McKenna, P.J. Stephens, H. Eran, G. M. Luo, F.X. Zhang, M. Ding and H.T.Nguyen, in Advances in Nitrogen Fixation Research, Eds. C. Veeger and W.E. Newton, Nijhoff/Junk, 1984, p. 115-122.

75. Magnetic Circular Dichroism of DCPIP-Oxidized Desulfovibrio Vulgaris

Hydrogenase, P.J. Stephens, F. Devlin, M.C. McKenna, T.V.Morgan, M. Czechowski, D.V. Der Vartanian, H.D. Peck and J. LeGall, FEBS Lett., 180, 24-28 (l985).

76. Selective Oxidative Destruction of Iron-Sulfur Clusters: Ferricyanide Oxidation

of Azotobacter vinelandii Ferredoxin I, T.V. Morgan, P.J. Stephens, F. Devlin, B.K. Burgess and C.D. Stout, FEBS Lett., 183, 206-210 (l985).

77. [4Fe-4S]-Cluster-Depleted Azotobacter vinelandii Ferredoxin I: A New 3Fe Iron-

Sulfur Protein, P.J. Stephens, T.V. Morgan, F. Devlin, J.E. Penner-Hahn, K.O. Hodgson, R.A. Scott, C.D. Stout, and B.K. Burgess, Proc. Nat. Acad. Sci., 82, 5661-5665 (1985).

78. Novel Redox Chemistry of Azotobacter vinelandii Ferredoxin I, P.J. Stephens, T.

V. Morgan, F. Devlin, C.D. Stout and B.K. Burgess, Rev. Port. De Quim., 27, 56-57 (1985).

79. Theory of Vibrational Circular Dichroism, P.J. Stephens, J. Phys. Chem., 89, 748-

752 (l985). 80. Vibrational Circular Dichroism, P.J. Stephens and M.A. Lowe, Ann. Rev. Phys.

Chem., 36, 213-241 (1985). 81. The Structures of the Iron Molybdenum and the Iron Proteins of the Nitrogenase

Enzyme, P.J. Stephens, in Molybdenum Enzymes, Ed. T.G. Spiro, Wiley, 1985, p. 117-159.

82. The Theory of Vibrational Circular Dichroism: Trans l,2-Dideuteriocyclobutane

and Propylene Oxide, M.A. Lowe, P.J. Stephens and G.A. Segal, Chem. Phys. Lett., 123, 108-116 (1986).

83. Super-Reduction of 7Fe Azotobacter vinelandii Ferredoxin I and Direct

Conversion to the 8Fe Form. P.J. Stephens, T.V. Morgan, C.D. Stout and B.K. Burgess, in Frontiers in Bioinorganic Chemistry, Ed. A.V. Xavier, VCH Verlagsgesellschaft, 1986, p. 637-646.

84. The Theory of Vibrational Circular Dichroism: Trans-l,2-

Dideuteriocyclopropane, M.A. Lowe, G.A. Segal and P.J. Stephens, J. Am. Chem. Soc., 108, 248-256 (1986).

85. Scaled Ab Initio Force Fields for Ethylene Oxide and Propylene Oxide, M.A.

Lowe, J.S. Alper, R. Kawiecki and P.J. Stephens, J. Phys. Chem., 90, 41-50 (1986). 86. Magnetic Dipole Transition Moments and Rotational Strengths of Vibrational

Transitions: An Alternative Formalism, P. Lazzeretti, R. Zanasi and P.J. Stephens, J. Phys. Chem. 90, 6761-6763 (l986).

87. The Theory of Vibrational Optical Activity, P.J. Stephens in Understanding

Molecular Properties, Eds. J. Avery, J.P. Dahl and A.E. Hansen, D. Reidel, 1987, p. 333-342.

88. Efficient Calculation of Vibrational Magnetic Dipole Transition Moments and

Rotational Strengths, R.D. Amos, N.C. Handy, K.J. Jalkanen and P.J. Stephens, Chem. Phys. Lett., 133, 21-26 (1987).

89. Gauge Dependence of Vibrational Magnetic Dipole Transition Moments and Rotational Strengths, P.J. Stephens, J. Phys. Chem., 91, 1712-1715 (1987).

90. Theory of Vibrational Circular Dichroism: Trans-1(S), 2(S)-

Dicyanocyclopropane, K.J. Jalkanen, P.J. Stephens, R.D. Amos and N.C. Handy, J. Am. Chem. Soc., 109, 7193-7194 (1987).

91. Basis Set Dependence of Ab Initio Predictions of Vibrational Rotational

Strengths: NHDT, K.J. Jalkanen, P.J. Stephens, R.D. Amos and N.C. Handy, Chem Phys. Lett., 142, 153-158 (1987).

92. Vibrational Circular Dichroism Measurement in the Frequency Range of 800 to

650 cm-1, F. Devlin and P.J. Stephens, Appl. Spectroscopy, 41, 1142-1144 (1987). 93. Nickel-Deficient Carbon Monoxide Dehydrogenase From Rhodospirillum

Rubrum: In Vivo and In Vitro Activation by Exogenous Nickel, D. Bonam, M.C. McKenna, P.J. Stephens and P.W. Ludden, Proc. Nat. Acad. Sci., 85, 31-35 (1988).

94. Gauge Dependence of Vibrational Rotational Strengths: NHDT, K.J. Jalkanen,

P.J. Stephens, R.D. Amos and N.C. Handy, J. Phys. Chem. 92, 1781-1785 (1988). 95. Theory of Vibrational Circular Dichroism: Trans-2,3-Dideuterio-oxirane, K.J.

Jalkanen, P.J. Stephens, R.D. Amos and N.C. Handy, J. Am. Chem. Soc., 110, 2012-2013 (1988).

96. Vibrational Circular Dichroism of Propylene Oxide, R.W. Kawiecki, F. Devlin,

P.J. Stephens, R.D. Amos and N.C. Handy, Chem. Phys. Lett., 145, 411-417 (1988). 97. Alternative Formalism for the Calculation of Atomic Polar Tensors and Atomic

Axial Tensors, R.D. Amos, K.J. Jalkanen and P.J. Stephens, J. Phys. Chem., 92, 5571-5575 (1988).

98. Nuclear Shielding Tensors, Atomic Polar and Axial Tensors and Vibrational

Dipole and Rotational Strengths of NHDT, K.J. Jalkanen, P.J. Stephens, P. Lazzeretti and R. Zanasi, J. Chem. Phys., 90 3204-3213 (1989).

99. Calculation of Paramagnetic Susceptibilities Using Electronic Atomic Axial

Tensors (or Nuclear Shielding Tensors) and the Distributed Origin Gauge: Ethylene Oxide, P.J. Stephens, K.J. Jalkanen, P. Lazzeretti and R. Zanasi, Chem. Phys. Lett., 156, 509-519 (1989).

100. Substitution of Histidine for Arginine-101 of Dinitrogenase Reductase Disrupts

Electron Transfer to Dinitrogenase, R.G. Lowery, C.L. Chang, L.C. Davis, M.C.

McKenna, P.J. Stephens and P.W. Ludden, Proc. Nat. Acad. Sci., 28, 1206-1212 (1989).

101. Spectroscopic Studies of the Coupled Binuclear Ferric Active Site in

Methemerythrins and Oxyhemerythrin: The Electronic Structure of Each Iron Center and the Iron-Oxo and Iron-Peroxide Bonds, R.C. Reem, J. M. McCormick, D.E. Richardson, F.J. Devlin, P.J. Stephens, R.L. Musselman and E. I. Solomon, J. Am. Chem. Soc., 111, 4688-4704 (1989).

102. The A Priori Prediction of Vibrational Circular Dichroism Spectra: A New

Approach to the Study of the Stereochemistry of Chiral Molecules, P.J. Stephens, Croat. Chem. Acta 62, 429-440 (1989).

103. Vibronic Interactions in the Electronic Ground State: Vibrational Circular

Dichroism Spectroscopy, P.J. Stephens in Vibronic Processes in Inorganic Chemistry, Ed. C.D. Flint, Kluwer, p. 371-384 (1989).

104. Near-Infrared Magnetic Circular Dichroism of Heme Proteins, P.J. Stephens,

Proc. S.P.I.E.- Int. Soc. Opt. Eng., 1057, 2-6 (1989). l05. The Axial Ligands to Heme in Cytochromes: A Near-Infrared Magnetic Circular

Dichroism Study of Yeast Cytochromes c, c1, and b and Spinach Cytochrome f, D. Simpkin, G. Palmer, F.J. Devlin, M.C. McKenna, G.M. Jensen and P.J. Stephens, Biochemistry, 28, 8033-8039 (1989).

l06. A New Formalism for Paramagnetic Susceptibilities: CH3F, P.J. Stephens and

K.J. Jalkanen, J. Chem. Phys., 91, 1379-1381 (1989). l07. Identification of a Ni- and Fe-Containing Cluster in Rhodospirillum rubrum

Carbon Monoxide Dehydrogenase, P.J. Stephens, M.C. McKenna, S.A. Ensign, D. Bonam and P.W. Ludden, J. Biol. Chem., 264, 16347-16350 (1989).

108. Random Phase Approximation Calculations of Vibrational Circular Dichroism:

Trans-2,3-Dideuteriooxirane, K.J. Jalkanen, P.J. Stephens, P. Lazzeretti and R. Zanasi, J. Phys. Chem., 93, 6583-6584 (1989).

109. Theoretical Study of the Vibrational Circular Dichroism of l,3-dideuterioallene:

Comparison of Methods, A. Annamalai, K.J. Jalkanen, U. Narayanan, M.C. Tissot, T.A. Keiderling and P.J. Stephens, J. Phys. Chem., 94, 194-199 (1990).

110. Ab Initio Calculations of Atomic Polar and Axial Tensors for HF, H2O, NH3 and

CH4, P.J. Stephens, K.J. Jalkanen, R.D. Amos, P. Lazzeretti and R. Zanasi, J. Phys. Chem., 94, 1811-1830 (1990).

111. Site-Directed Mutagenesis of Azotobacter vinelandii Ferredoxin I: [Fe-S] Cluster

Driven Protein Rearrangement, A.E. Martin, B.K. Burgess, C.D. Stout, V.L. Cash, D.R. Dean, G.M. Jensen and P.J. Stephens, Proc. Nat. Acad. Sci., 87, 598-602 (1990).

112. Basis Set and Gauge Dependence of Ab Initio Calculations of Vibrational

Rotational Strengths, K.J Jalkanen, R.W. Kawiecki, P.J. Stephens and R.D. Amos, J. Phys. Chem., 94, 7040-7055 (1990).

113. Theory of Vibrational Rotational Strengths: Comparison of A Priori Theory and

Approximate Models, P.J. Stephens, K.J. Jalkanen and R.W. Kawiecki, J. Am. Chem. Soc., 112, 6518-6529 (1990).

114. Vibrationally Induced Ring Currents? The Vibrational Circular Dichroism of

Methyl Lactate, R. Bursi, F.J. Devlin and P.J. Stephens, J. Am. Chem. Soc., 112, 9430-9432 (1990).

115. Circular Dichroism and Magnetic Circular Dichroism of Azotobacter vinelandii

Ferredoxin I, P.J. Stephens, G.M. Jensen, F.J. Devlin, T.V. Morgan, C.D. Stout, A.E. Martin and B.K. Burgess, Biochemistry, 30, 3200-3209(1991).

116. Theory of Vibrational Circular Dichroism: Formalisms for Atomic Polar and

Axial Tensors Using Non-Canonical Orbitals, A.E. Hansen, P.J. Stephens and T.D. Bouman, J. Phys. Chem., 95, 4255-4262 (1991).

117. Ab Initio Calculation of Force Fields and Vibrational Spectra: 2-Oxetanone, K.J.

Jalkanen and P.J. Stephens, J. Phys. Chem., 95, 5446-5454 (1991). 118. Ring Current Contributions to Vibrational Circular Dichroism? Ab Initio

Calculations for Methyl Glycolate-d1 and -d4, R. Bursi and P.J. Stephens, J. Phys. Chem., 95, 6447-6454 (1991).

119. Vibrational Circular Dichroism of Propylene Oxide, R. W. Kawiecki, F.J. Devlin,

P.J. Stephens and R.D. Amos, J. Phys. Chem., 95, 9817-9831 (1991). 120. Evaluation of Theories of Vibrational Magnetic Dipole Transition Moments

Using Atomic Axial Tensor Sum Rules and Paramagnetic Susceptibilities, P.J. Stephens, Chem. Phys. Lett., 180, 472-476 (1991).

121. Spectroscopic Studies of the Copper Sites in Wild-Type Pseudomonas stutzeri

N2O Reductase and in an Inactive Protein Isolated from a Mutant Deficient in Copper-Site Biosynthesis, D.M. Dooley, M.A. McGuirl, A.C. Rosenzweig, J.A.

Landin, R.A. Scott, W.G. Zumft, F. Devlin and P.J. Stephens, Inorg. Chem., 30, 3006-3011 (1991).

122. Site-directed Mutagenesis of Azotobacter vinelandii Ferredoxin I: Changes in

[4Fe-4S] Cluster Reduction Potential and Reactivity, S.E. Iismaa, A.E. Vazquez, G.M. Jensen, P.J. Stephens, J.N. Butt, F.A. Armstrong and B.K. Burgess, J. Biol. Chem., 266, 21563-21571 (1991).

123. Excited State Spectral Features of the Radical Reduced, Native and Fully

Reduced Forms of the Coupled Binuclear Non-heme Iron Center in Ribonucleotide Reductase: Active Site Differences Relative to Hemerythrin, J.M. McCormick, R.C. Reem, J. Foroughi, J.M. Bollinger, G.M. Jensen, P.J. Stephens, J. Stubbe and E.I. Solomon, New J. Chem., 15 439-444 (1991).

124. Single-crystal Spectroscopic Studies of Fe(SR)42− (R = 2−(Ph)C6H4): Electronic

Structure of the Ferrous Site in Rubredoxin, M.S. Gebhard, S.A. Koch, M. Millar, F.J. Devlin, P.J. Stephens and E.I. Solomon, J. Am. Chem. Soc., 113, 1640 (1991).

125. Protein Control of Iron-Sulphur Cluster Redox Potentials, R. Langen, G.M.

Jensen, U. Jacob, P.J. Stephens and A. Warshel, J. Biol. Chem., 267, 25625-25627 (1992).

126. On the Structure of the Nickel/Iron/Sulfur Center of the Carbon Monoxide

Dehydrogenase from Rhodospirillum rubrum: An X-ray Absorption Spectroscopy Study, G.O. Tan, S.A. Ensign, S. Ciurli, M.J. Scott, B. Hedman, R.H. Holm, P.W. Ludden, Z.R. Korszun, P.J. Stephens and K.O. Hodgson, Proc. Natl. Acad. Sci., U.S.A. 89, 4427-4431 (1992).

127. Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate

Post-Self-Consistent-Field Force Fields: trans-2,3-dideuterio-oxirane, P.J. Stephens, K.J. Jalkanen, F.J. Devlin and C.F. Chabalowski, J. Phys. Chem., 97, 6107-6110 (1993).

128. Azotobacter vinelandii Ferredoxin I: Aspartate 15 Facilitates Proton Transfer to

the Reduced [3Fe-4S] Cluster, B. Shen, L.L. Martin, J.N. Butt, F.A. Armstrong, C.D. Stout, G.M. Jensen, P.J. Stephens, G.N. La Mar, C.M. Gorst and B.K. Burgess, J. Biol. Chem., 268, 25928-25939 (1993).

129. Azotobacter vinelandii Ferredoxin I: Alteration of Individual Surface Charges

and the [4Fe-4S]2+/+ Cluster Reduction Potential, J. Biol. Chem., B. Shen, D.R. Jollie, C.D. Stout, T.C. Diller, F.A. Armstrong, C.M. Gorst, G.N. La Mar, P.J. Stephens and B.K. Burgess, J. Biol. Chem., 269, 8564-8575 (1994).

130. Ab Initio Calculation of Vibrational Circular Dichroism Spectra of Chiral Natural Products Using MP2 Force Fields: Camphor, F.J. Devlin and P.J. Stephens, J. Am. Chem. Soc., 116, 5003-5004 (1994).

131. Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Large

Basis Set MP2 Force Fields, P.J. Stephens, C.F. Chabalowski, F.J. Devlin and K.J. Jalkanen, Chem. Phys. Lett., 225, 247-257 (1994).

132. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra

Using Density Functional Force Fields, P. J. Stephens, F. J. Devlin, C. F. Chabalowski, and M. J. Frisch, J. Phys. Chem., 98, 11623-11627 (1994).

133. Calculation of the Redox Potentials of Iron-Sulfur Proteins: The 2-/3- Couple of

[Fe4S*4Cys4] Clusters in Peptococcus aerogenes Ferredoxin, Azotobacter vinelandii Ferredoxin I and Chromatium vinosum HiPIP, G.M. Jensen, A. Warshel and P.J. Stephens, Biochemistry, 33, 10911-10924 (1994).

134. Mössbauer and EPR Studies of Azotobacter vinelandii Ferredoxin I, Z. Hu, D.R.

Jollie, B.K. Burgess, P.J. Stephens and E. Munck, Biochemistry, 33, 14475-14485 (1994).

135. Random Phase Approximation Calculations of K-edge Rotational Strengths of

Chiral Molecules: Propylene Oxide, L. Alagna, S. Di Fonzo, T. Prosperi, S. Turchini, P. Lazzeretti, M. Malagoli, R. Zanasi, C.R. Natoli and P.J. Stephens Chem. Phys. Lett., 223, 402-410 (1994)

136. Theoretical Calculation of Vibrational Circular Dichroism Spectra, P.J. Stephens,

F.J. Devlin, C.S. Ashvar, C.F. Chabalowski and M.J. Frisch, Faraday Discussions, 99, 103-119 (1994).

137. Density Functional Theory Calculations of Molecular Structures and Harmonic

Vibrational Frequencies Using Hybrid Density Functionals, J.W. Finley and P.J. Stephens, J. Mol. Str. (Theochem.), 357, 225-235 (1995).

138. Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Gauge-

Invariant Atomic Orbitals, K.L. Bak, F.J. Devlin, C.S. Ashvar, P.R. Taylor, M.J. Frisch and P.J. Stephens, J. Phys. Chem., 99, 14918-14922 (1995).

139. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra

Using Density Functional Force Fields: A Comparison of Local, Non-local and Hybrid Density Functionals, F.J. Devlin, J.W. Finley, P.J. Stephens and M.J. Frisch, J. Phys. Chem., 99, 16883-16902 (1995).

140. Site-Directed Mutagenesis of Azotobacter vinelandii Ferredoxin I: Cysteine Ligation of the [4Fe-4S] Cluster with Protein Rearrangement is Preferred over Serine Ligation, B. Shen, D.R. Jollie, T.C. Diller, C.D. Stout, P.J. Stephens and B.K. Burgess, Proceedings of the National Academy of Science, 92, 10064-10068 (1995).

141. Ab Initio Calculations of Atomic Polar and Axial Tensors Using the Localized

Orbital/Local Origin (LORG) Approach, K.L. Bak, A.E. Hansen and P.J. Stephens, J. Phys. Chem., 99, 17359-17363 (1995).

142. Comparison of Local, Non-Local and Hybrid Density Functionals Using

Vibrational Absorption and Circular Dichroism Spectroscopy, P.J. Stephens, F.J. Devlin, C.S. Ashvar, K.L. Bak, P.R. Taylor and M. J. Frisch, Chemical Applications of Density-Functional Theory, B. B. Laird, R. B. Ross and T. Ziegler, Eds., ACS Symposium Series, #629, 105-113 (1996).

143. Ab Initio Calculation of Atomic Axial Tensors and Vibrational Rotational

Strengths Using Density Functional Theory, J.R. Cheeseman, M.J. Frisch, F.J. Devlin and P.J. Stephens, Chem. Phys. Lett., 252, 211-220 (1996).

144. Ab Initio Calculation of Vibrational Absorption and Circular Dichroism Spectra:

6,8-Dioxabicyclo[3.2.1]Octane, C.S. Ashvar, F.J. Devlin, K.L. Bak, P.R. Taylor and P.J. Stephens, J. Phys. Chem., 100, 9262-9270 (1996).

145. Ab Initio Calculation of Atomic Axial Tensors and Vibrational Rotational

Strengths Using Density Functional Theory, P.J. Stephens, C.S. Ashvar, F.J. Devlin, J.R. Cheeseman and M.J. Frisch, Mol. Phys., 89, 579-594 (1996).

146. Prediction of Vibrational Circular Dichroism Spectra Using Density Functional

Theory: Camphor and Fenchone, F.J. Devlin, P.J. Stephens, J.R. Cheeseman, and M.J. Frisch, J. Am. Chem. Soc., 118, 6327-6328 (1996).

147. Protein Control of Redox Potentials of Iron-Sulfur Proteins, P.J. Stephens, D.R.

Jollie and A. Warshel, Chem. Revs., (Bioinorganic Enzymology) 96, 2491-2513 (1996).

148. Purification and Characterization of a fix ABCX Linked 2[4Fe-4S] Ferredoxin

from Azotobacter vinelandii, B. Reyntjens, D.R. Jollie, P.J. Stephens, H.S. Gao-Sheridan and B.K. Burgess, J. Biol. Inorg. Chem., 2, 595-602 (1997).

149. Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of

Chiral Natural Products Using Density Functional Theory: Camphor and Fenchone, F. J. Devlin, P. J. Stephens, J. R. Cheeseman and M. J. Frisch, J. Phys. Chem. A, 101, 6322-6333 (1997).

150. Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of

Chiral Natural Products Using Density Functional Theory: α-Pinene, F. J. Devlin, P. J. Stephens, J. R. Cheeseman and M. J. Frisch, J. Phys. Chem. A, 101, 9912-9924 (1997).

151. Vibrational Circular Dichroism Spectroscopy of Chiral Pheromones: Frontalin

(1,5-dimethyl-6,8- Dioxabicyclo [3.2.1] Octane), C. S. Ashvar, P. J. Stephens, T. Eggimann and H. Wieser, Tetrahedron Asymmetry, 9, 1107-1110 (1998).

152. Vibrational Absorption and Circular Dichroism of Mono- and Di-Methyl

Derivatives of 6,8- Dioxabicyclo [3.2.1] Octane, C.S. Ashvar, F.J. Devlin, P.J. Stephens, K.L. Bak, T. Eggimann and H. Wieser,J. Phys. Chem. A, 102, 6842-6857 (1998).

153. Ab Initio Density Functional Theory Study of the Structure and Vibrational

Spectra of Cyclohexanone and its Isotopomers, F.J. Devlin and P.J. Stephens, J. Phys. Chem. A, 103, 527-538 (1999).

154. Molecular Structure in Solution: An Ab Initio Vibrational Spectroscopy Study of

Phenyloxirane, C.S. Ashvar, F.J. Devlin and P.J. Stephens, J. Am. Chem. Soc., 121, 2836-2849 (1999).

155. Determination of Absolute Configuration Using Circular Dichroism: Tröger’s

Base Revisited Using Vibrational Circular Dichroism, A. Aamouche, F.J. Devlin and P.J. Stephens, J. Chem. Soc., Chem. Comm., 361-362 (1999).

156. Conformational Analysis Using Ab Initio Vibrational Spectroscopy: 3-Methyl-

Cyclohexanone, F.J. Devlin and P.J. Stephens, J. Am. Chem. Soc., 121, 7413-7414 (1999).

157. Hartree-Fock and Density Functional Theory Ab Initio Calculation of Optical

Rotation Using GIAOs: Basis Set Dependence, J.R. Cheeseman, M.J. Frisch, F.J. Devlin and P.J. Stephens, J. Phys. Chem. A, 104, 1039-1046 (2000).

158. Vibrational CD, Theory, P.J. Stephens, Encyclopedia of Spectroscopy and

Spectrometry, Academic Press, London, p. 2415-2421 (2000). 159. Determination of the Structure of Chiral Molecules Using Ab Initio Vibrational

Circular Dichroism Spectroscopy, P.J. Stephens and F.J. Devlin, Chirality, 12, 172-179 (2000).

160. Structure, Vibrational Absorption and Circular Dichroism Spectra and Absolute Configuration of Tröger’s Base, A. Aamouche, F.J. Devlin and P.J. Stephens, J. Am. Chem. Soc., 122, 2346 -2354(2000).

161. Conformations of Chiral Molecules in Solution: Ab Initio Vibrational Absorption

and Circular Dichroism Studies of 4, 4a, 5, 6, 7, 8 – Hexa Hydro – 4a – Methyl – 2(3H)Naphthalenone, and 3, 4, 8, 8a, – Tetra Hydro – 8a – Methyl – 1, 6(2H, 7H) – Naphthalenedione, A. Aamouche, F.J. Devlin and P.J. Stephens, J. Am. Chem. Soc., 122, 7358-7367 (2000).

162. Prediction of Optical Rotation Using Density Functional Theory: 6,8- Dioxa-

bicyclo [3.2.1] Octanes, P.J. Stephens, F.J. Devlin, J.R. Cheeseman, M.J. Frisch, B. Mennucci, and J. Tomasi, Tet. Asymmetry, 11, 2443-2448 (2000).

163. Vibrational Circular Dichroism and Absolute Configuration of Chiral Sulfoxides:

tert-Butyl Methyl Sulfoxide, A. Aamouche, F.J. Devlin, P.J. Stephens, J. Drabowicz, B. Bujnicki and M. Mikolajczyk, Chemistry: A European Journal, 6, 4479-4486 (2000).

164. Determination of Absolute Configuration Using Vibrational Circular Dichroism

Spectroscopy: The Chiral Sulfoxide 1-(2-Methylnaphthyl) Methyl Sulfoxide, P.J. Stephens, A. Aamouche, F.J. Devlin, S. Superchi, M.I. Donnoli and C. Rosini, J. Org. Chem., 66, 3671-3677 (2001).

165. Determination of Absolute Configuration Using Vibrational Circular Dichroism

Spectroscopy: The Chiral Sulfoxide 1-Thiochroman S-Oxide, F.J. Devlin, P.J. Stephens, P. Scafato, S. Superchi, and C. Rosini, Tet. Asymm., 12, 1551-1558 (2001).

166. Calculation of Optical Rotation Using Density Functional Theory, P.J. Stephens,

F.J. Devlin, J.R. Cheeseman, and M.J. Frisch, J. Phys. Chem. A, 105, 5356-5371 (2001).

167. Determination of the Structures of Chiral Molecules Using Vibrational Circular

Dichroism Spectroscopy, P.J. Stephens, F.J. Devlin, and A. Aamouche, Chirality: Physical Chemistry, ACS Symposium Series, Ed. J.M. Hicks, Vol. 810, Chapter 2, Pp 18-33 (2002).

168. Ab Initio Prediction of Optical Rotation: Comparison of Density Functional

Theory and Hartree-Fock Methods for Three 2,7,8-Trioxabicyclo [3.2.1] Octanes, P.J. Stephens, F.J. Devlin, J.R. Cheeseman and M.J. Frisch, Chirality, 14, 288-296 (2002).

169. Determination of Absolute Configuration Using Vibrational Circular Dichroism Spectroscopy: The Chiral Sulfoxide 1-Thiochromanone S-Oxide, F. J. Devlin, P. J. Stephens, P. Scafato, S. Superchi, and C. Rosini, Chirality, 14, 400-406 (2002).

170. Polarizable Continuum Model (PCM) Calculations of Solvent Effects on Optical

Rotations of Chiral Molecules, B. Mennucci, J. Tomasi, R. Cammi, J.R. Cheeseman, M.J. Frisch, F.J. Devlin, S. Gabriel and P.J. Stephens, J. Phys. Chem. A, 106, 6102-6113 (2002).

171. Configurational and Conformational Analysis of Chiral Molecules Using IR and

VCD Spectroscopies: Spiropentylcarboxylic Acid Methyl Ester and Spiropentyl Acetate, F.J. Devlin, P.J. Stephens, C.O¨sterle, K.B. Wiberg, J.R. Cheeseman and M.J. Frisch, J. Org. Chem., 67, 8090-8096 (2002).

172. Conformational Analysis Using IR and VCD Spectroscopies: The Chiral Cyclic

Sulfoxides 1-Thiochroman-4-one S-Oxide, 1-Thiaindan S-Oxide and 1-Thiochroman S-Oxide, F.J. Devlin, P.J. Stephens, P. Scafato, S. Superchi and C. Rosini, J. Phys. Chem. A, 106, 10510-10524 (2002).

173. Determination of Absolute Configuration Using Optical Rotation Calculated

Using Density Functional Theory, P.J. Stephens, F.J. Devlin, J.R. Cheeseman, M.J. Frisch and C. Rosini, Organic Letters, 4, 4595-4598, (2002).

174. Determination of Absolute Configuration Using Ab Initio Calculation of Optical

Rotation, P.J. Stephens, F.J. Devlin, J.R. Cheeseman, M.J. Frisch, O. Bortolini and P. Besse, Chirality, 15, S´57-S´64 (2003).

175. Coupled-Cluster Calculations of Optical Rotation, K. Ruud, P.J. Stephens, F.J.

Devlin, P.R. Taylor, J.R. Cheeseman and M.J. Frisch, Chem. Phys. Lett., 373, 606-614 (2003).

176. Vibrational Circular Dichroism spectroscopy: A New Tool for the Stereochemical

Characterization of Chiral Molecules, P.J. Stephens, in Computational Medicinal Chemistry for Drug Discovery, Eds. P. Bultinck, H. de Winter, W. Langenaecker, J.P. Tollenaere, Dekker, New York, 2004, Chapter 26, pp 699-725.

177. Determination of Absolute Configuration Using Concerted Ab Initio DFT

Calculations of Electronic Circular Dichroism and Optical Rotation: Bicyclo[3.3.1]nonanediones, P.J. Stephens, D.M. McCann, E. Butkus, S. Stoncius, J.R. Cheeseman and M.J. Frisch, J. Org. Chem., 69, 1948-1958 (2004).

178. Determination of the Absolute Configuration of [32](1,4)-

Barrelenophanedicarbonitrile Using Concerted Time-Dependent Density

Functional Theory Calculations of Optical Rotation and Electronic Circular Dichroism, P.J. Stephens, D.M. McCann, F.J. Devlin, J.R. Cheeseman and M.J. Frisch, J. Am. Chem. Soc., 126, 7514-7521 (2004).

179. Determination of Absolute Configuration Using Density Functional Theory

Calculation of Optical Rotation: Chiral Alkanes, D.M. McCann, P.J. Stephens, and J.R. Cheeseman, J. Org. Chem., 69, 8709-8717 (2004).

180. Synthesis, Chromatographic Separation, Vibrational Circular Dichroism

Spectroscopy and Ab Initio DFT Studies of Chiral Thiepane Tetraols, V. Cerè, F. Peri, S. Pollicino, A. Ricci, F.J. Devlin, P.J. Stephens, F. Gasparrini, R. Rompietti and C. Villani, J. Org. Chem., 70, 664-669 (2005).

181. The Determination of Absolute Configurations of Chiral Molecules Using Ab

Initio Time-Dependent Density Functional Theory Calculations of Optical Rotation: How Reliable Are Absolute Configurations Obtained for Molecules With Small Rotations? P. J. Stephens, D.M. McCann, J.R. Cheeseman and M.J. Frisch, Chirality, 17, S52-S64 (2005).

182. Conformational Rigidification Via Derivatization Facilitates the Determination of

Absolute Configuration Using Chiroptical Spectroscopy: A Case Study of the Chiral Alcohol endo-borneol F.J. Devlin. P.J. Stephens and P. Besse, J. Org. Chem., 70, 2980-2993 (2005).

183. Determination of Molecular Structure Using Vibrational Circular Dichroism

(VCD) Spectroscopy: The Keto-Lactone Product of Baeyer-Villiger Oxidation of (+)-(1R,5S)-Bicyclo[3.3.1]Nonane-2,7-Dione, P.J. Stephens, D.M. McCann, F.J. Devlin, T.C. Flood, E. Butkus, S. Stoncius and J.R. Cheeseman, J. Org. Chem., 70, 3903-3913 (2005).

184. Are The Absolute Configurations of 2-(1-Hydroxyethyl)-Chromen-4-One and its

6-Bromo Derivative Determined by X-ray Crystallography Correct? A Vibrational Circular Dichroism Study of Their Acetate Derivatives, F.J. Devlin, P.J. Stephens and P. Besse, Tet. Asymm., 16, 1557-1566 (2005).

185. Determination of Molecular Structure in Solution Using Vibrational Circular

Dichroism Spectroscopy: The Supramolecular Tetramer of S-2,2'-Dimethyl-Biphenyl-6,6'-Dicarboxylic Acid, M. Urbanova, V. Setnicka, F.J. Devlin and P.J. Stephens, J. Am Chem. Soc., 127, 6700-6711 (2005).

186. Determination of Absolute Configuration Using Vibrational Circular Dichroism

Spectroscopy: Phenyl Glycidic Acid Derivatives Obtained via Asymmetric

Epoxidation Using Oxone and a Keto Bile Acid, F.J. Devlin, P.J. Stephens, O. Bortolini, Tet. Asymm. 16, 2653-2663 (2005).

187. Determination of the Absolute Configurations of Natural Products Via Density

Functional Theory Calculations of Optical Rotation, Electronic Circular Dichroism and Vibrational Circular Dichroism: The Cytotoxic Sesquiterpene Natural Products Quadrone, Suberosenone, Suberosanone and Suberosenol A Acetate, P.J. Stephens, D.M. McCann, F.J. Devlin and A.B. Smith, III, J. Nat. Prod., 69, 1055-1064, (2006).

188. Determination of Absolute Configuration Using Density Functional Theory

Calculations of Optical Rotation and Electronic Circular Dichroism: Chiral Alkenes, D.M. McCann and P.J. Stephens, J. Org. Chem., 71, 6074-6098, (2006).

189. Calcium Channel Antagonists Discovered by a Multidisciplinary Approach, E.

Carosati, G. Cruciani, A. Chiarini, R. Budriesi, P. Ioan, R. Spisani, D. Spinelli, B.Cosimelli, F. Fusi, M. Frosini, R. Matucci, F. Gasparrini, A. Ciogli, P.J. Stephens, and F.J. Devlin, J. Med. Chem., 49, 5206-5216, (2006).

190. Determination of the Absolute Configurations of Natural Products via Density

Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Schizozygane Alkaloid Schizozygine, P.J. Stephens, J.J. Pan, F.J. Devlin, M. Urbanová, and J. Hájíček, J. Org. Chem., 72, 2508-2524, (2007).

191. Determination of the Absolute Configurations of Natural Products via Density

Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Iridoids Plumericin and Iso-Plumericin, P.J. Stephens, J.J. Pan, F.J. Devlin, K. Krohn and T. Kurtán, J. Org. Chem., 72, 3521-3536, (2007).

192. Asymmetric Michael Reaction: novel efficient access to chiral β -

ketophosphonates, S.Delarue-Cochin, J.J.Pan, A.Dauteloup, F.Hendra, R.G.Angoh, D.Joseph, P.J.Stephens, C.Cavé, Tetrahedron Asymmetry 18, 685-691, (2007).

193. Determination of the Absolute Configuration of a Chiral Oxadiazol-3-one

Calcium Channel Blocker, Resolved using Chiral Chromatography, via Concerted Density Functional Theory Calculations of its Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation, P.J. Stephens, F.J. Devlin, F. Gasparrini, A. Ciogli, D. Spinelli and B. Cosimelli, J. Org. Chem., 72, 4707-4715 (2007).

194. Prismatomerin, a New Iridoid from Prismatomeris tetrandra. Structure Elucidation, Determination of Absolute Configuration and Cytotoxicity, K.Krohn, D.Gehle, S.K.Dey, N.Nahar, M.Mosihuzzaman, N.Sultana, M.H. Sohrab, P.J.Stephens, J.J.Pan, F. Sasse, J. Nat. Prod., 70, 1339-1343 (2007).

195. Determination of the Absolute Configurations of Pharmacological Natural Products via Density Functional Theory Calculations of Vibrational Circular Dichroism: The New Cytotoxic Iridoid Prismatomerin, P.J. Stephens, J.J. Pan, K. Krohn, J. Org. Chem., 72, 7641-7649 (2007).

196. Vibrational Circular Dichroism, P.J. Stephens and F.J. Devlin: Chapter 2 in

Continuum Solvation Models in Chemical Physics: From Theory to Applications, B. Mennucci and R. Cammi, Editors; Wiley; Chichester, England (2007).

197. Philip J. Stephens: A Scientific Memoir, Philip J. Stephens, Theor. Chem. Acc.,

119, 5-18 (2008). 198. Determination of the Absolute Configuration of Chiral Molecules via Density

Functional Theory Calculations of Vibrational Circular Dichroism and Optical Rotation: The Chiral Alkane D3 –anti-trans-anti-trans-anti-trans- perhydro triphenylene, P.J.Stephens, F.J.Devlin, S.Schürch and J.Hulliger, Theor.Chem.Acc., 119, 19-28 (2008).

199. Determination of the Absolute Configurations of Chiral Organometallic

Complexes via Density Functional Theory Calculations of their Vibrational Circular Dichroism Spectra: The chiral chromium tricarbonyl complex of N-pivaloyl-tetrahydroquinoline, P.J. Stephens, F.J. Devlin, C. Villani, F. Gasparrini and S.L. Mortera, Inorganica Chimica Acta, 361, 987-999 (2008).

200. Determination of the Absolute Configurations of Natural Products via Density

Functional Theory Calculations of Vibrational Circular Dichroism, Electronic Circular Dichroism and Optical Rotation: The Isoschizozygane Alkaloids Isoschizogaline and Isoschizogamine, P.J. Stephens, J.J. Pan, F.J. Devlin, M. Urbanova, O. Julinek and J. Hájíček, Chirality, 20, 454-470 (2008).

201. Determination of the Absolute Configurations of Natural Products using TDDFT

Optical Rotation Calculations: The Iridoid Oruwacin, P.J. Stephens, J.J. Pan, F.J. Devlin and J.R. Cheeseman, J. Nat. Prod., 71, 285-288 (2008).

202. Determination of the Absolute Configurations of isotopically chiral molecules

using Vibrational Circular Dichroism (VCD) Spectroscopy: the isotopically chiral sulfoxide perdeuteriophenyl, phenyl, sulfoxide, J. Drabowicz, A. Zajac, P. Lyzwa, P.J. Stephens, J.J. Pan and F.J. Devlin, Tet. Asymm., 19, 288-294 (2008).

203. Comparison of Time-Dependent Density-Functional Theory and Coupled-

Cluster Theory for the Calculation of the Optical Rotations of Chiral Molecules,T.D. Crawford and P.J. Stephens, J. Phys. Chem. A, 112, 1339-1345 (2008).

204. Determination of the Absolute Configuration of the Sex Pheromone of the

Obscure Mealybug by Vibrational Circular Dichroism Analysis, B. Figadère, F.J. Devlin, J.C. Millar and P.J. Stephens, J. Chem. Soc. Chem. Comm., 1106-1108 (2008).

205. The Determination of the Absolute Configuration of Chiral Molecules using

Vibrational Circular Dichroism (VCD) Spectroscopy, P.J. Stephens, F.J. Devlin, and J.J. Pan, Chirality, 20, 643-663 (2008).

206. Electronic Circular Dichroism of Monomethyl [16O, 17O, 18O]-phosphate and [16O,

17O, 18O]-thiophosphate Revisited, J.J. Pan, B.A. Kashemirov, J. Lee, C.E. McKenna, F.J. Devlin and P.J. Stephens, Biorg. Chem., submitted 2008.

207. Efficient Thiabridged Triarylamine Heterohelicenes Synthesis, Resolution and

Absolute Configuration Determination, S. Menichetti, G. Lamanna, C. Faggi, F. Gasparrini, A. Ciogli, C. Villani, P.J. Stephens and F.J. Devlin, Chemistry – A European Journal, 14, 5747-5750, (2008).

208. Stereoselective Behavior of the Functional Diltiazem Analogue 1-[(4-

Chlorophenyl) sulfonyl]-2-(2-thienyl)pyrrolidine, a New L-Type Calcium Channels Blocker, E. Carosati, R. Budriesi, P. Ioan, G. Cruciani, F. Fusi, M. Frosini, S. Saponara, F. Gasparrini, A. Ciogli, C. Villani, P.J. Stephens, F.J. Devlin, D. Spinelli, A. Chiarini, Chemistry – A European Journal, submitted 2008.