Professor Of Chemistry
University of Southern California
Los Angeles, California
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PUBLICATIONS RELATING TO NATURAL OPTICAL ACTIVITY
INVITED LECTURES/CONTRIBUTED PAPERS
CURRICULUM VITAE
1940 Born at West Bromwich, England
1958-62 Studied at Christ Church, Oxford on State Scholarship
1962 Obtained B.A. (Class I) in Chemistry at Oxford University
1962-64 Studied at Oxford University under Dr. A.D. Buckingham on D.S.I.R. Research Studentship
1964 Obtained D. Phil. in Chemistry at Oxford University
1964-65 Studied at University of Copenhagen, Denmark, under Professor C.J. Ballhausen on S.R.C. Research Fellowship
1965-67 Studied at University of Chicago under Professor D.S. McClure on S.R.C. Research Fellowship and as Research Associate
1967-70 Assistant Professor of Chemistry, University of Southern California
1968 Awarded Alfred P. Sloan Research Fellowship
1970 Promoted to Associate Professor of Chemistry, University of Southern California
1975 Visiting Fellow, Research School of Chemistry, Australian National University, Canberra, Australia
1976 Promoted to Full Professor of Chemistry, University of Southern California
1977 Awarded Creative Scholarship and Research Award by USC Associates
1977 Science Research Council Senior Visiting Fellow, University of East Anglia, Norwich, U.K.
1978 Visiting Professor, Kemisk Laboratorium IV, University of Copenhagen, Denmark.
1984 Awarded John Simon Guggenheim Fellowship for research at ARC Nitrogen Fixation Unit, University of Sussex, England
1992-98 Chair, Department of Chemistry, University of Southern California
1998 Visiting Professor, Laboratoire d'Optique Physique, Ecole Superieure de Physique et Chimie Industrielle de la Ville de Paris (ESPCI), Paris, France.
1999 Visiting Professor, Laboratorio di Spettroscopia Moleculare, Università degli Studi, Firenze, Italy.
1999 Schatz Lecturer, University of Virginia
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-> p* 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)42-, 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 Se42+ 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+ (3P) and 1P 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 1E1u 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 [Fe4S4Cys4] 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, Aa.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., 101, 6322-6333 (1997).
150. Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory:
a-Pinene, F. J. Devlin, P. J. Stephens, J. R. Cheeseman and M. J. Frisch, J. Phys. Chem., 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. The Theory of Vibrational Circular Dichroism, 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. Oesterle, 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 Lett., 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, 557-564 (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. Tollenaere, Dekker, New York, 2003, 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, VCD 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, (2004).
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: Chiral Alcohols, 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 (VCD) 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 2,2'-Dimethyl-Biphenyl-6,6'-Dicarboxylic Acid, M. Urbanova, 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. Philip J. Stephens: A Scientific Memoir, Philip J. Stephens, Theor. Chem. Acc. (2007), on-line, doi: 10.1007/s00214-006-0190-5.
195. 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.Schurch and J.Hulliger, Theor.Chem.Acc. (2007), on-line, doi: 10.1007/s00214-006-0245-7.
196. 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).
197. 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).
198. 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, Inorganic Chimica Acta, on-line, doi: 10.1016/j.ica.2007.06.010.
199. 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 and J. Hájíček, Chirality, on-line, doi: 10.1002/chir.20466.
200. Determination of the Absolute Configurations of Natural Products using TDDFT Optical Rotation calculations: The Iridoid Oruwacin Absolute Configuration, P.J. Stephens, J.J. Pan and J.R. Cheeseman, J. Nat. Prod., in press.
201. 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, in press.
202. Vibrational Circular Dichroism, P.J. Stephens and F.J. Devlin: Chapter 2 in Continuum Solvation Models in Chemical Physics: Theory and Applications, B. Mennucci and R. Cammi, Editors; Wiley; to be published in December 2007.
203. 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, Bioorg. Chem., submitted.
204. Determination of the Absolute Configurations of isotopically chiral molecules using Vibrational Circular Dichroism (VCD) Spectroscopy: the isotopically chiral sulfoxide perdeuteriophenyl, phenyl, sulfoxide, J. Drabowicz , P.J. Stephens, J.J. Pan and F.J. Devlin, Tet. Asymm., in press.
205. A 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, in press.
NATURAL OPTICAL ACTIVITY
1. 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 (1975).
2. Vibrational Circular Dichroism, L.A. Nafie, T.A. Keiderling and P.J. Stephens, J. Am. Chem. Soc., 98, 2715-2723 (1976).
3. Vibrational Circular Dichroism of Overtone and Combination Bands, T.A. Keiderling and P.J. Stephens, Chem. Phys. Lett., 41, 46-48 (1976).
4. Vibrational Circular Dichroism of Dimethyl Tartrate. A Coupled Oscillator, T.A. Keiderling and P.J. Stephens, J. Am. Chem. Soc., 99, 8061-8062 (1977).
5. Vibrational Optical Activity, R. Clark and P.J. Stephens, Proc. Soc. Photo-Opt. Inst. Eng., 112, 127-131 (1977).
6. Vibrational Circular Dichroism: The Experimental Viewpoint, P.J. Stephens and R. Clark in Optical Activity and Chiral Discrimination, Ed. S.F. Mason, D. Reidel, 1979, p. 263-287.
7. Vibrational Circular Dichroism of Spirononadiene. Fixed Partial Charge Calculations, T. A. Keiderling and P. J. Stephens, J. Am. Chem. Soc., 101, 1396-1400 (1979).
8. Vibrational Circular Dichroism of Matrix Isolated Molecules, D. W. Schlosser, F.J. Devlin, K. Jalkanen and P.J. Stephens, Chem. Phys. Lett., 88, 286-291 (1982).
9. Theory of Vibrational Circular Dichroism, P.J. Stephens, J. Phys. Chem., 89, 748-752 (1985).
10. Vibrational Circular Dichroism, P.J. Stephens and M.A. Lowe, Ann. Rev. Phys. Chem., 36, 213-241 (1985).
11. The Theory of Vibrational Circular Dichroism: Trans-1,2-Dideuteriocyclobutane and Propylene Oxide, M.A. Lowe, P.J. Stephens and G.A. Segal, Chem. Phys. Lett., 123, 108-116 (1986).
12. The Theory of Vibrational Circular Dichroism: Trans- 1,2-Dideuteriocyclopropane, M. A. Lowe, G. A. Segal and P. J. Stephens, J. Am. Chem. Soc., 108, 248-256 (1986).
13. 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).
14. 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 (1986).
15 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.
16. 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).
17. Gauge Dependence of Vibrational Magnetic Dipole Transition Moments and Rotational Strengths, P.J. Stephens, J. Phys. Chem., 91, 1712-1715 (1987).
18. 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).
19. 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).
20. Vibrational Circular Dichroism Measurement in the Frequency Range of 800 to 650 cm-1, F.J. Devlin and P.J. Stephens, Appl. Spectroscopy, 41, 1142-1144 (1987).
21. 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).
22. 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).
23. 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).
24. 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).
25. 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).
26. Calculation of Paramagnetic Susceptibilities Using Electronic 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).
27. 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).
28. 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).
29. A New Formalism for Paramagnetic Susceptibilities: CH3F, P.J. Stephens and K.J. Jalkanen, J. Chem. Phys., 91, 1379-1381 (1989).
30. 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).
31. 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).
32. 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).
33. 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).
34. Theory of Vibrational Rotational Strengths: Comparison of A Priori Theory and Approximate Models, P. J. Stephens, K. J. Jalkanen, and R. Kawiecki, J. Am. Chem. Soc., 112, 6518-6529 (1990).
35. 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).
36. 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).
37. 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).
38. 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).
39. 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).
40. 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).
41. Ab Initio Calculation of Vibrational Circular Dichroism Spectra Using Accurate Post-SCF 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).
42. 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).
43. 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).
44. 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).
45. Theoretical Calculation of Vibrational Circular Dichroism Spectra, P.J. Stephens, F.J. Devlin, C.S. Ashvar, C.F. Chabalowski, and M.J. Frisch, Faraday Discussion, 99, 103-119 (1994).
46. 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).
47. 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).
48. 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).
49. Ab Initio Calculations of Atomic Polar and Axial Tensors Using the Localized Orbital/Local Origin (LORG) Approach, K.L. Bak, Aa.E. Hansen and P.J. Stephens, J. Phys. Chem., 99, 17359-17363 (1995).
50. 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).
51. 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).
52. 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).
53. 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).
54. 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).
55. 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., 101, 6322-6333 (1997).
56. Ab Initio Prediction of Vibrational Absorption and Circular Dichroism Spectra of Chiral Natural Products Using Density Functional Theory:
a-Pinene, F.J. Devlin, P.J. Stephens, J.R. Cheeseman and M.J. Frisch, J. Phys. Chem., 101, 9912-9924 (1997).
57. 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).
58. 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).
59. 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).
60. 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).
61. 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).
62. 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).
63. 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., 104, 1039-1046 (2000).
64. The Theory of Vibrational Circular Dichroism, P.J. Stephens, Encyclopedia of Spectroscopy and Spectrometry, Academic Press, London, p. 2415-2421 (2000).
65. 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).
66. 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).
67. 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).
68. 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).
69. 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).
70. Determination of Absolute Configuration Using Vibrational Circular Dichroism Spectroscopy: The Chiral Sulfoxide 1-(2-Methyl-Naphthyl) 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).
71. 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).
72. 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).
73. 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).
74. Ab Initio Prediction of Optical Rotation: A 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).
75. 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).
76. 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).
77. 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. Oesterle, K.B. Wiberg, J.R. Cheeseman and M.J. Frisch, J. Org. Chem., 67, 8090-8096 (2002).
78. 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).
79. 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 Lett., 4, 4595-4598 (2002).
80. 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, S57-S64 (2003).
81. 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).
82. 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 and J. Tollenaere, Dekker, New York, 2003, Chapter 26, pp 699-725.
83. 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).
84. 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).
85. 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).
86. Synthesis, Chromatographic Separation, VCD 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).
87. 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).
88. Conformational Rigidification Via Derivatization Facilitates the Determination of Absolute Configuration Using Chiroptical Spectroscopy: Chiral Alcohols, F.J. Devlin. P.J. Stephens and P. Besse, J. Org. Chem., 70, 2980-2993, (2005).
89. 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)
90. 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 (VCD) Study of Their Acetate Derivatives, F.J. Devlin, P.J. Stephens and P. Besse, Tet. Asymm., 16, 1557-1566, (2005).
91. Determination of Molecular Structure in Solution Using Vibrational Circular Dichroism Spectroscopy: The Supramolecular Tetramer of 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).
92. 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).
93. 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).
94. 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).
95. 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).
96. 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)
97. 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)
98. 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)
99. 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).
100. 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.Schurch and J.Hulliger, Theor.Chem.Acc. (2007), on-line, doi: 10.1007/s00214-006-0245-7.
101. 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).
102. 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).
103. 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, Inorganic Chimica Acta, on-line, doi: 10.1016/j.ica.2007.06.010.
104. 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 and J. Hájíček, Chirality, on-line, doi: 10.1002/chir.20466.
105. Determination of the Absolute Configurations of Natural Products using TDDFT Optical Rotation calculations: The Iridoid Oruwacin Absolute Configuration, P.J. Stephens, J.J. Pan and J.R. Cheeseman, J. Nat. Prod., in press.
106. 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, in press.
107. Vibrational Circular Dichroism, P.J. Stephens and F.J. Devlin: Chapter 2 in Continuum Solvation Models in Chemical Physics: Theory and Applications, B. Mennucci and R. Cammi, Editors; Wiley; to be published in December 2007.
108. 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, Bioorg. Chem., submitted.
109. Determination of the Absolute Configurations of isotopically chiral molecules using Vibrational Circular Dichroism (VCD) Spectroscopy: the isotopically chiral sulfoxide perdeuteriophenyl, phenyl, sulfoxide, J. Drabowicz , P.J. Stephens, J.J. Pan and F.J. Devlin, Tet. Asymm., in press.
110A 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, in press.
INVITED LECTURES/CONTRIBUTED PAPERS
American Physical Society, New York Meeting, contributed paper, Jahn-Teller Effect in V3+/Al2O3 , November 1967.
University of California at Los Angeles, Chemistry Department, invited lecture, Magnetic Circular Dichroism, October 1968.
Western Spectroscopy Association, Asilomar Meeting, invited lecture, Magnetic Circular Dichroism, January 1969.
Faraday Society Symposium on Magneto Optical Effects, London, invited paper, Magnetic Circular Dichroism of Se42+ and Te42+, December 1969.
University of Sussex, Chemistry Department, invited lecture, Magnetic Circular Dichroism, December 1969.
University of Southern California, Chemistry Department, Physical and Inorganic Chemistry Seminar, On the Application of Magnetic Circular Dichroism to Detective Chemistry, illustrated by recent discoveries concerning species to be found in solutions of sulfur, selenium and tellurium in fuming sulfuric acids, and other fascinating novelties, February 1970.
University of Southern California, Chemistry Department, Chemical Physics Seminar, The Analysis of Spectra by the Method of Moments, April 1970.
University of California at Riverside, Chemistry Department, On the Application of Magnetic Circular Dichroism to Detective Chemistry, April 1970.
University of Southern California, Chemistry Department, Chemical Physics Seminar, The Pearson Theory of Molecular Structure-right or wrong? November 1970.
University of California at Santa Barbara, Chemistry Department, invited lecture, Applications of Magnetic Circular Dichroism in Chemistry and Spectroscopy, April 1971.
Pacific Conference on Chemistry and Spectroscopy, Disneyland, invited paper in Symposium on Magnetic Optical Activity, Magnetic Circular Dichroism in the Infrared, October 1971.
Society for Applied Spectroscopy, Southern California Section Monthly Meeting, invited lecture, Recent Developments in Circular Dichroism and Magnetic Circular Dichroism, February 1972.
University of Oregon, Chemistry Department, invited lecture, Recent Developments in Circular Dichroism and Magnetic Circular Dichroism, May 1972.
University of Wyoming, Chemistry Department, invited lecture, Recent Developments in Magnetic Circular Dichroism, June 1972.
Rocky Mountain Regional Meeting of American Chemical Society, Ft. Collins, CO, invited paper, Magnetic Circular Dichroism Studies of Transition-Metal Ions in Solids (with A. Mann, J.C. Cheng and G.A. Osborne), June 1972.
Symposium on Molecular Structure and Spectroscopy, Ohio State University, contributed paper, Piezo Spectroscopic Studies of Molecular Ions in Alkali Halides (with A.C. Boccara, J. Duran and B. Briat), June 1972.
Chemical Society Autumn Meeting: Symposium on Spectroscopic Aspects of Inorganic Chemistry, invited lecture, Applications of Magnetic Circular Dichroism to Inorganic and Bioinorganic Chemistry, September 1972.
University of Southern California, Department of Chemistry, invited lecture, Infrared Circular Dichroism and Magnetic Circular Dichroism, September 1972.
University of Southern California, Department of Chemistry, invited lecture, Inorganic Chemistry Under Pressure, December 1972.
National Institutes of Health, invited lecture, Theory and Applications of Magnetic Circular Dichroism, September 1973.
Pacific Conference on Chemistry and Spectroscopy, San Diego, contributed paper, Oxyhemoglobin: Identification of the Near Infrared Electronic Transitions by Magnetic Circular Dichroism (with J.C. Sutherland and W.A. Eaton), November 1973.
California Institute of Technology, Chemistry Department, invited lecture, Magnetic Circular Dichroism Studies of Heme Proteins, April 1974.
American Chemical Society, Los Angeles, contributed paper, Magnetic Circular Dichroism Spectra of the Halogens Cl2, Br2 and I2. Resolution of Overlapping Continua (with M. Brith, O. Schnepp), April 1974.
International Conference on Excited States of Biological Molecules, Lisbon, contributed paper, Study of Spin States of Heme Proteins by Near Infrared Magnetic Circular Dichroism (with J.C. Sutherland, J.C. Cheng and W.A. Eaton), April 1974.
Molecular Structure and Spectroscopy Symposium, Columbus, Ohio, contributed paper, Magnetic Circular Dichroism Spectra of the Halogens (with M.C. Rowe, M. Brith, O. Schnepp), June 1974.
University of California at Los Angeles, Chemistry Department, invited lecture, Infrared Magnetic Circular Dichroism of Heme Proteins, June 1974.
NATO Advanced Study Institute on Electronic States of Inorganic Materials: New Experimental Techniques, Oxford University, 4 invited lectures [2 on Vibrational-Electronic Interactions; 2 on Magnetic Circular Dichroism, September 1974.
California State University at Los Angeles, Chemistry Department, invited lecture, Magnetic Circular Dichroism of Heme Proteins, October 1974.
University of Southern California, Chemistry Department, invited lecture, Vibrational Circular Dichroism - A New Observable, April 1975.
Workshop on Defects in Magnesium Oxide, Pisgah Inn, North Carolina, invited paper, Magnetic Circular Dichroism of Transition Metal Ion Impurities in MgO, May 1975.
Molecular Structure and Spectroscopy Symposium, Columbus, Ohio, contributed paper, Vibrational Circular Dichroism (with L.A. Nafie, T.A. Keiderling, J.C. Cheng), June 1975.
Australian National University, Canberra, invited lecture, Vibrational Optical Activity, October 1975.
University of New South Wales, Sydney, invited lecture, Magnetic Circular Dichroism of Heme Proteins, November 1975.
University of Sydney, Sydney, invited lecture, Vibrational Optical Activity, November 1975.
University of Western Australia, Perth, invited lecture, Vibrational Optical Activity, November 1975.
University of Melbourne, Melbourne, invited lecture, Vibrational Optical Activity, December 1975.
University of California, San Diego, invited lecture, Vibrational Optical Activity, March 1976.
ACS Rocky Mountain Regional Meeting, Symposium on Biological Inorganic Chemistry, invited lecture, Near-Infrared Circular Dichroism and Magnetic Circular Dichroism of Metalloproteins and Their Models, June 1976.
Symposium on Biological Aspects of Inorganic Chemistry, University of British Columbia, Vancouver, contributed paper, Chiroptical Characterization of Iron-sulfur Proteins (with A.J.Thomson, J. Rawlings, T.A. Keiderling), June 1976.
Symposium on Molecular Spectroscopy, Columbus, Ohio, contributed paper, New Developments in Vibrational Circular Dichroism (with T.A. Keiderling), June 1976.
American Chemical Society Meeting, San Francisco, contributed paper, Vibrational Circular Dichroism (with T.A. Keiderling), August 1976.
20th Anniversary Technical Symposium of Society of Photo-Optical Instrumentation Engineers, San Diego, invited lecture, Polarized Light in Chemistry, August 1976.
Princeton University, Chemistry Department, invited lecture, Vibrational Circular Dichroism, November 1976.
National Institutes of Health, invited lecture, Vibrational Circular Dichroism, November 1976.
University of Virginia, Chemistry Department, Magnetic Circular Dichroism of Metalloproteins, November 1976.
University of California at Irvine, Physiology Department, Magnetic Circular Dichroism of Metalloproteins, December 1976.
SPIE International Symposium, San Diego, invited paper, Vibrational Optical Activity (with R. Clark), August 1977.
American Chemical Society Meeting, Chicago, Il., invited paper, Electronic Spectroscopy of Iron-Sulfur Proteins, August 1977.
NATO Advanced Study Institute, Pugnochiuso, Italy, The Valence Shell in Inorganic Molecules and Solids, invited lectures (2) Electronic Spectroscopy of Metalloproteins, September 1977.
Metals in Biology Gordon Conference, Santa Barbara, poster paper, Optical Spectra of Oxy- and Deoxy-hemoglobin (with W.A. Eaton, L.K. Hanson, J.C. Sutherland, J.B.R. Dunn), January 1978.
Joint American Physical Society and Biophysical Society Meeting, Washington, invited paper, Near Infrared Spectroscopy of Metalloproteins, March 1978.
University of California at San Diego, Chemistry Department, invited lecture, Magnetic Circular Dichroism of Metalloproteins, May 1978.
University of California at Davis, Chemistry Department, invited lecture, Binding of Oxygen to Hemoglobin, May 1978.
NATO Advanced Study Institute on Optical Activity and Chiral Discrimination, invited lectures (2), Vibrational Circular Dichroism, September 1978.
University of Copenhagen, Kemisk Laboratorium IV, invited lecture, The Binding of Oxygen to Hemoglobin, October 1978.
University of Copenhagen, Kemisk Laboratorium IV, invited lecture, Vibrational Circular Dichroism, October 1978.
Conference on Methods for Determining Metal Ion Environments in Proteins, Las Cruces, N.M., poster paper, CD and MCD: Chiroptical Probes of Nitrogenase Components, (with C.E. McKenna, H.T. Nguyen, M.C. McKenna, B.E. Smith, F. Devlin, J.B. Jones), January 1979.
American Chemical Society Meeting, Honolulu, Hawaii, invited paper (Symposium on Biomimetic Chemistry), Optical Spectroscopy and the Electronic Structure of Oxyhemoglobin (with W.A. Eaton), April 1979.
American Chemical Society Meeting, Honolulu, Hawaii, invited paper (Symposium on Stereochemistry of Optically Active Transition - Metal Compounds), Vibrational Circular Dichroism in Transition Metal Complexes, April 1979.
NSF Workshop on Future Trends in Vibrational Spectroscopy, Oregon State University, Corvallis, Oregon, invited participant, July 1979.
Western Spectroscopy Association Annual Meeting at Asilomar, invited lecture, Vibrational Optical Activity, January 1980.
Gordon Conference, Metals in Biology, invited lecture Magnetic Circular Dichroism, February 1980.
Symposium on Interaction Between Iron and Proteins in Oxygen and Electron Transport, Airlie, Va., invited paper, Chiroptical Spectroscopy of Nitrogenase, April 1980.
Fourth International Symposium on Nitrogen Fixation, Canberra, Australia, invited lecture, Chiroptical Spectroscopy of Nitrogenase, December 1980.
Insitute of Botany, Beijing, China, invited lecture, Chiroptical Spectroscopy of Nitrogenase, December 1980.
C.F. Kettering Research Laboratories, Yellow Springs, Ohio, invited lecture, Spectroscopic Studies of Iron-Sulfur Proteins, November 1981.
University of Wisconsin, Institute for Enzyme Research, invited lecture, Spectroscopic Studies of Iron-Sulfur Proteins, November 1981.
Gordon Conference, Metals in Biology, Ventura, Ca., invited lecture, Spectroscopic Studies of Nitrogenase, February 1982.
University of Wisconsin, Symposium on Nitrogen Fixation, Joint Meeting of U.S. and Chinese Academies of Science, invited lecture, Spectroscopic Studies of Nitrogenase, April 1982.
Organizer of Magneto-Optics Workshop held at the University of Southern California, April 1982.
Stanford University, invited lecture, Studies of Redox Processes in Iron-Sulfur Proteins, May 1982.
University of Leuven, Belgium, Symposium on Magneto-Optics, invited lecture, Magnetic Circular Dichroism of Metalloproteins, September 1982.
University of Southern California, Inorganic Seminar, Spectroscopic Studies of Azotobacter vinelandii Ferredoxin I, October 1982.
Pacific Conference on Chemistry and Spectroscopy, San Francisco, CA, Symposium on Bioinorganic Spectroscopy, invited lecture, Temperature Dependent MCD Studies of Metalloprotein Active Sites; Spectroscopic Techniques in Biochemistry, contributed papers, Low-Temperature Magnetic Circular Dichroism Studies of Iron-sulfur Proteins (with T.V. Morgan), October 1982; Spectroelectrochemistry of Iron-Sulfur Proteins (with W.B. Ellis, T.V.Morgan and H.B. Gray), October 1982.
Harvard University, Chemistry Department, invited lecture, Spectroscopic Studies of Azotobacter vinelandii Ferredoxin I, November 1982.
Princeton University, Chemistry Department, invited lecture, Spectroscopic Studies of Azotobacter vinelandii Ferrodoxin I, November 1982.
University of Pittsburgh, Chemistry Department, invited lecture, Spectroscopic Studies of Azotobacter vinelandii Ferredoxin I, November 1982.
Virginia Polytechnic Institute, invited lecture, Spectroscopic Studies of Azotobacter vinelandii Ferredoxin I, November 1982.
Stanford University Synchrotron Radiation Laboratory Workshop on New Rings, invited lecture, Applications of Circularly Polarized Synchrotron Radiation, July 1983.
5th International Symposium on Nitrogen Fixation, Noordwijkerhoot, Holland, contributed paper, Spectroscopic Studies of Nitrogenase, August-September 1983.
Gordon Conference on Metals in Biology, invited poster, Studies of Azotobacter vinelandii Ferredoxin I, January-February 1984.
Workshop on Optical Activity, University of New Mexico, invited lecture, Biophysical Applications of Polarized Radiation, May 1984.
XXIII ICCC, Boulder, Colorado, invited lecture, Spectroscopy of Nitrogenase, July-August 1984.
University of Georgia, Biochemistry Department, invited lecture, Protein Promiscuity: The Case of Azotobacter vinelandii Ferredoxin I, April 1984.
University of South Carolina, Chemistry Department, Protein Promiscuity: The Case of Azotobacter vinelandii Ferredoxin I, April 1984.
University of Virginia, Chemistry Department, Protein Promiscuity: The Case of Azotobacter vinelandii Ferredoxin I, April 1984.
Massachusetts Institute of Technology, Chemistry Department, Protein Promiscuity: The Case of Azotobacter vinelandii Ferredoxin I, April 1984.
39th Symposium on Molecular Spectroscopy, Ohio State University, contributed papers: l) An Ab-Initio Theory of Vibrational Circular Dichroism; 2) The Vibrational Optical Activity of Trans-1,2-Dideuteriocyclopropane (with M.A. Lowe, G.A. Segal); 3) The Vibrational Optical Activity of Trans-1,2-Dideuteriocyclobutane (with M.A. Lowe, G.A. Segal); 4) The Vibrational Optical Activity of Propylene Oxide (with M.A. Lowe, R.Kawiecki, F. Devlin, G.A. Segal), June 1984.
Conference on Redox Proteins from Sulphate Reducing Bacteria, University of Georgia, invited lecture, Magnetic Circular Dichroism Studies of D. Vulgaris Hydrogenase, August 1984.
Unit of Nitrogen Fixation, University of Sussex, U.K., invited lecture, Azotobacter vinelandii Ferredoxin I, October 1984.
Royal Society of Chemistry, Inorganic Biochemistry Discussion Group, Q. Elizabeth College, London, U.K., invited lecture: Novel Chemistry of Iron-Sulfur Clusters in Azotobacter vinelandii Ferredoxin I, December 1984.
University of East Anglia, Norwich, U.K., Department of Chemistry, invited lecture, Novel Chemistry of Iron-Sulfur Clusters in Azotobacter vinelandii Ferredoxin I, January 1985.
Oxford University, Oxford, U.K., Department of Chemistry, Conference on Electron Transfer in Bioinorganic Molecules and Model Compounds, invited lecture: Redox Chemistry of Iron-Sulfur Clusters in Proteins, March 1985.
King's College, University of London, London, U.K., Department of Plant Sciences, Conference on Iron-Sulfur Proteins, invited lecture, Novel Chemistry of Iron-Sulfur Clusters in Azotobacter vinelandii Ferredoxin I, April 1985.
2nd International Conference on Bioinorganic Chemistry, Albufeira (Algarve), Portugal, invited lecture, Novel Redox Chemistry of Azotobacter vinelandii Ferredoxin I, April 1985.
U. of Sheffield, Sheffield, U.K., Department of Chemistry, invited lecture, Novel Chemistry of Iron-Sulfur Clusters in Azotobacter vinelandii Ferredoxin I, May 1985.
Cambridge University, Cambridge, U.K., Department of Theoretical Chemistry, invited lecture, A New Theory of Vibrational Circular Dichroism, May 1985.
Glasgow University, Glasgow, U.K., Department of Chemistry, invited lectures: 1) Novel Chemistry of Iron-Sulfur Clusters in Azotobacter vinelandii Ferredoxin I,; 2) A New Theory of Vibrational Circular Dichroism, June 1985.
Royal Society Conversazione, London, U.K., invited participant, June 1985.
Harvey Mudd College, Department of Chemistry, Claremont, CA, invited lecture, Chiroptical Spectroscopy: Light With a Twist, November 1985.
Conference on Understanding Molecular Properties, University of Copenhagen, Denmark, invited lecture, Theory of Vibrational Circular Dichroism, April 1986.
University of California at Riverside, Department of Biochemistry, invited lecture, The Multiple Forms of Azotobacter vinelandii Ferredoxin I, May 1986.
Symposium on Vibrational Optical Activity, FACSS Conference, St. Louis, invited lecture, Recent Developments in Vibrational Circular Dichroism, October 1986.
University of Florida, Gainesville, Department of Chemistry Seminar, invited lecture, Novel Structures and Reactions of Fe-S Clusters in Azotobacter vinelandii Ferredoxin I, November 1986.
Stanford University, Department of Chemistry, invited lecture, New Iron-Sulfur Cluster Structures and Reactions in Azotobacter Vinelandii Ferredoxin I, February 1987.
University of Modena, Italy, Dipartimento di Chimica, invited lecture, Vibrational Circular Dichro