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Curriculum Vitae

Dr. Walter C. Ermler Professor of Chemistry Department of Chemistry, BSE-1.104E University of Texas at San Antonio One UTSA Circle San Antonio, TX 78249-0698 Phone: 210-458-7005 Fax: 210-458-7428 Email: [email protected] Homepage: https://chemistry.utsa.edu/archives/831

Education

Doctor of Philosophy (Physical Chemistry), Ohio State University, 1972 Master of Science (Physical Chemistry), Ohio State University, 1970 Bachelor of Science (Chemistry), Northern Illinois University, 1969

Professional Employment History Academic: 1978-present

Professor of Chemistry, University of Texas at San Antonio, 2005-present Chair, Department of Chemistry, University of Texas at San Antonio, 2005-2006 Professor of Physics, Stevens Institute of Technology, 1990-2001 Chair, Dept. Chemistry and Chemical Biology, Stevens Institute of Technology, 1998-1999 Professor of Chemistry, Stevens Institute of Technology, 1984-2001 Associate Professor of Chemistry, Stevens Institute of Technology, 1978-83

Federal: 1993-2019

Program Director, National Science Foundation, MPS-CHE-CTMC/REU, 2018-2020 Program Director, National Science Foundation, MPS-CHE, EHR-REC, 2001-2005 Senior Program Manager, U. S. Department of Energy, ASCR, 1993-1996

Postdoctoral Research Associate: 1973-1978

University of , Berkeley, Department of Chemistry, 1976-1978 (Kenneth S. Pitzer, Priestly Medalist) University of Chicago Departments of Physics and Chemistry, 1973-1976 (Robert S. Mulliken, Nobel Laureate)

Awards and Honors

Wiley Visiting Scientist Fellow, EMSL, Pacific Northwest National Laboratory, 2009 Summer Fellow, National Center for Supercomputing Applications, 2008 Visiting Scientist, National Institute of Standards and Technology, 2007 Research Professor, School of Computational Sciences, George Mason University, 2004-2005 Research Professor of Computational Chemistry, University of Memphis, 2001-2004 Senior Humboldt Fellow, University of Stuttgart, 1993-1998 Davis Research Award, Stevens Institute of Technology, 1990 Visiting Scientist, Argonne National Laboratory, 1974-1976, 1981-1985, 1996-1997

1 Visiting Professor of Chemistry, The Ohio State University, 1990 Master of Engineering (honoris causa), Stevens Institute of Technology, 1989 Visiting Scientist, Lawrence Livermore National Laboratory, 1976-1984. Visiting Scientist, IBM Research Laboratory, San Jose, California, 1974-1980 Visiting Scientist, Ohio Supercomputer Center and Dept. Chemistry, Ohio State University, 1990 Visiting Scientist, EMSL, Pacific Northwest National Laboratory, 1991, 1999

Teaching Experience Undergraduate Level: General Chemistry, Honors General Chemistry, Pre-Med General Chemistry, Physical Chemistry, Physical Chemistry Laboratory, Mathematics for Chemistry Graduate Level: Quantum Chemistry, Computational Chemistry, Statistical Mechanics, Thermodynamics, Molecular Spectroscopy, Computational Spectroscopy, Relativistic Chemistry

Research/Scholarly/Creative Activities Publications Journal Articles (refereed) 1. Zero-Point Vibrational Corrections to One- Properties of the Water Molecule in the Near-Hartree-Fock Limit", W.C. Ermler and C.W. Kern, The Journal of Chemical Physics Vol. 55, pp. 4851-4860, 1971. 2. "An Algorithm for the Use of Symmetry in Molecular Self-Consistent Field Calculations" N.W. Winter, W.C. Ermler, and R.M. Pitzer, Chemical Physics Letters, Vol. 19, pp. 179-182, 1973. 3. "Properties of the Benzene Molecule Near the Hartree-Fock Limit", W.C. Ermler and C.W. Kern, The Journal of Chemical Physics, Vol. 58, pp. 3458-3465, 1973. 4. "Nuclear Corrections to Molecular Properties. IV. Theory for Low-Lying Vibrational States of Polyatomic Molecules with Application to the Water Molecule Near the Hartree-Fock Limit", B.J. Krohn, W.C. Ermler, and C.W. Kern,The Journal of Chemical Physics, Vol. 60, pp. 22-33, 1974. 5. "Simple Procedure for Estimating Hartree-Fock Limit Energies of Molecules", W.C. Ermler and C.W. Kern, The Journal of Chemical Physics, Vol. 61, pp. 3860-3862, 1974. 6. "Ab Initio SCF Computations on Benzene and the Benzenium Using a Large Contracted Gaussian Basis Set", W.C. Ermler, R.S. Mulliken and E. Clementi,The Journal of the American Chemical Society, Vol. 98, pp. 388-394, 1976. 7. "Energies and Orbital Sizes for Some Rydberg and Valence States of the Nitrogen Molecule", W.C. Ermler and R.S. Mulliken, The Journal of Molecular Spectroscopy, Vol. 61, pp. 100-106. 1976. 8. "Borine Carbonyl: Bonding and Properties in the Single Determinant Approximation" W.C. Ermler, F.D. Glasser and C.W. Kern, The Journal of the American Chemical Society, Vol. 98, pp. 3799-3807, 1976. 9. "Ab Initio LCAO-SCF and CI studies on the Ground State of the Water Molecule. II. Potential Energy and Property Surfaces", B.J. Rosenberg, W.C. Ermler and I. Shavitt, The Journal of Chemical Physics, Vol. 65, pp. 4072-4080, 1976. 10. "Theoretical Studies of Atmospheric Triatomic Molecules: Accurate SCF Vertical Spectrum for Valence, Mixed Character, and Rydberg States of CO2", W.B. England, W.C. Ermler, and A.C. Wahl, The Journal of Chemical Physics, Vol. 66, pp. 2336-2343, 1977. + + + 11. "Molecular Orbital Correlation Diagrams for He2, He2 , N2, N2 , CO, and CO ", W. C. Ermler, R. S. Mulliken, and A. C. Wahl, The Journal of Chemical Physics, Vol. 66, pp. 3031-3038, 1977. 12. "Nuclear Corrections to Molecular Properties. V. Refinements in Ab Initio Normal-Coordinate Potential Energy and Property Surfaces for Water and Their Effect on the Vibrational Analysis", W.C. Ermler and B.J. Krohn, The Journal of Chemical Physics, Vol. 67, pp. 1360-1373, 1977. 13. "Ab Initio Effective Core Potentials Including Relativistic Effects. I. Formalism and Applications to the Xe and 2 Au Atoms", Y.S. Lee, W.C. Ermler and K.S. Pitzer, The Journal of Chemical Physics, Vol. 67, pp. 5861-5876, 1977. 14. "Ab Initio SCF Computations on Toluene and the Toluenium Ion Using a Large Contracted Gaussian Basis Set", W.C. Ermler and R.S. Mulliken, The Journal of the American Chemical Society, Vol. 100, pp. 1647-1653, 1978. + 15. "Ab Initio Effective Core Potentials Including Relativistic Effects II. Potential Energy Curves for Xe2, Xe2 , and * Xe2 ", W.C. Ermler, Y.S. Lee, K.S. Pitzer and N.W. Winter, The Journal of Chemical Physics, Vol. 69, pp. 976-983, 1978. 1 1 16. "Theoretical Studies of Atmospheric Triatomic Molecules. New Ab Initio Results for the Πg - ∆u Vertical State Ordering in CO2", W.B. England and W.C. Ermler,The Journal of Chemical Physics, Vol. 70, pp. 1711-1719, 1979.

17. "Ab Initio Effective Core Potentials Including Relativistic Effects. III. Ground State Au2 Calculations", Y.S. Lee, W.C. Ermler, K.S. Pitzer and A.D. McLean, The Journal of Chemical Physics, Vol. 70, pp. 288-292, 1979. 18. "Ab Initio Effective Core Potentials Including Relativistic Effects. IV. Potential Energy Curves for the Ground and Several Excited States of Au2", W.C. Ermler, Y.S. Lee and K.S. Pitzer, The Journal of Chemical Physics, Vol. 70, pp. 293-298, 1979. 19. "The Effects of Basis Set Quality and Configuration Mixing in Ab Initio Calculations of the Ionization Potentials of the Nitrogen Molecule", W.C. Ermler and A.D. McLean, The Journal of Chemical Physics, Vol. 73, pp. 2297- 2303, 1980. 20. "Ab Initio Effective Core Potentials Including Relativistic Effects. V. SCF Calculations with ωω-Coupling + including Results for Au2 , TlH, PbS and PbSe",Y.S. Lee, W.C. Ermler and K.S. Pitzer, The Journal of Chemical Physics, Vol. 73, pp. 360-366, 1980. 21. "Theoretical Studies of Atmospheric Triatomic Molecules. Ab Initio Characterization of Rydberg Series in CO2", W.B. England and W.C. Ermler, The Journal of Molecular Spectroscopy, Vol. 85, pp. 341-347, 1981. 22. "Ab Initio Effective Core Potentials Including Relativistic Effects. A Procedure for the Inclusion of -Orbit Coupling in Molecular Wavefunctions",W.C. Ermler, Y.S. Lee, P.A. Christiansen, and K.S. Pitzer, Chemical Physics Letters, Vol. 81, pp. 70-74, 1981. 23. "Improved Ab Initio Effective Potentials for Ar, Kr, and Xe with Applications to their Homonuclear Dimers", P.A. Christiansen, K.S. Pitzer, Y.S. Lee, J.H. Yates, W.C. Ermler and N.W. Winter, The Journal of Chemical Physics, Vol. 75, pp. 5410-15, 1981.

24. "An Ab Initio Study of Valence State Potential Energy Curves of N2", W.C. Ermler, A.D. McLean and R.S. Mulliken, The Journal of Physical Chemistry, Vol. 86, pp. 1305-1314, 1982. 25. "Ab Initio Potential Energy Curves for the Low-Lying Electronic States of the Argon Excimer", J.H. Yates, W.C. Ermler, N.W. Winter, Y.S. Lee, P.A. Christiansen and K.S. Pitzer, The Journal of Chemical Physics, Vol. 79, pp. 6145-49, 1983.

26. "Ab Initio Calculations of Potential Energy Curves of Hg2 and TlHg", K. Calvert Celestino and W.C. Ermler, The Journal of Chemical Physics, Vol. 81, pp. 1872-81, 1984. 27. "Polyatomic, Anharmonic, Vibrational-Rotational Analysis. Application to Accurate Ab Initio Results for Formaldehyde", L.B. Harding and W.C. Ermler,The Journal of Computational Chemistry, Vol. 6. pp.13-27, 1985. 28. "Relativistic Bond Length and Contraction", P.A. Christiansen and W.C. Ermler, Molecular Physics, Vol. 55, pp. 1109-1111, 1985.

29. "Numerical MCSCF and CI Calculations of the Ground State Potential Energy Curve of N2", W.C. Ermler and C.-W. Huang, Chemical Physics Letters, Vol. 120, pp. 159-162, 1985.

30. "Ab Initio Calculations Including Relativistic Effects for Ag2, Au2, AgAu, AgH, and AuH", R.B. Ross and W.C. Ermler, The Journal of Physical Chemistry, Vol. 89, pp. 5202-5206, 1985. 31. "Ab Initio Calculations of Spin-Orbit Coupling in the 13 and 17 Atoms", R.B. Ross, W.C. Ermler and P.A. Christiansen, The Journal of Chemical Physics, Vol. 84, pp. 3297-3300, 1986.

32. "Ab Initio Calculations on Electronic States of Be13", W.C. Ermler, C.W. Kern, R.M. Pitzer, and N.W. Winter, 3 The Journal of Chemical Physics, Vol. 84, pp. 3937-3943, 1986. 33. "Ab Initio Relativistic Effective Potentials with Spin-Orbit Operators. II. K through Kr", M. Hurley, L.F. Pacios, P.A. Christiansen, R.B. Ross and W.C. Ermler, The Journal of Chemical Physics, Vol. 84, pp. 6840-53, 1986. 1 + 1 + 34. "Configuration Interaction Calculations of Potential Energy Curves and Transition Moments of Σg and Σu States of N2", W.C. Ermler, J.P. Clark and R.S. Mulliken, The Journal of Chemical Physics, Vol. 86, pp. 370-5, 1987.

35. "The Quartic Force Field of H2O Determined by Many-Body Methods. II. Effects of Triple Excitations", R.J. Bartlett, S.J. Cole, G.D. Purvis, W.C. Ermler, H.C. Hsieh and I. Shavitt, The Journal of Chemical Physics, Vol 87, pp. 6579-91, 1987. 36. "Electronic States and Geometries of Small Be Clusters", M.M. Marino and W.C. Ermler, The Journal of Chemical Physics, Vol. 86, pp. 6283-94, 1987. 37. "Ab Initio Relativistic Effective Potentials with Spin-Orbit Operators. III. Rb through Xe", L. Lajohn, P.A. Christiansen, R.B. Ross, T. Atashroo and W.C. Ermler, The Journal of Chemical Physics, Vol. 87, pp. 2812-25, 1987. 38. "Interprocess Calculations in a Workstation, MicroVAX, VAX, and CYBER 205, Environment: Applications to Undergraduate Studies in Physical Chemistry", R.B. Ross, C.M. Cherney and W.C. Ermler, DECUS Refereed Papers Journal, pp. 27-33, April, 1987. 39. "Work Function of Cesium Covered Polycrystalline Beryllium", G.S. Tompa, W.C. Ermler, W.E. Carr and M. Seidl, Surface Science, Vol. 185, pp. 1453-8, 1987.

40. "Ab Initio Calculations on Electronic States of Be51 and Be57 Clusters",R.B. Ross, W.C. Ermler, R.M. Pitzer and C.W. Kern, Chemical Physics Letters, Vol. 134, pp. 115-20, 1987. 41. "Vibrational-Rotational Analysis of Ab Initio Potential Energy Surfaces for Symmetric-Top Molecules: Application to Ammonia Isotopomers", L.O. Hargiss and W.C. Ermler, The Journal of Physical Chemistry, Vol. 92, pp. 300-6, 1988. 42. "Ab Initio Vibrational Transition Moments and Intensities of Formaldehyde", H.H. Hsieh and W.C. Ermler, The Journal of Computational Chemistry, Vol. 9, pp. 95-106, 1988. 43. "Selected Properties of Be Clusters in Ab Initio Model Approximations", W.C. Ermler, R.B. Ross, C.W. Kern, R.M. Pitzer and N.W. Winter, The Journal of Physical Chemistry, Vol. 92, pp. 3042-6, 1988. 44. "Polyatomic Surface Fitting, Vibrational-Rotational Analysis, Expectation Value and Intensity Program", W.C. Ermler, H.H. Hsieh and L.B. Harding, Computer Physics Communications, Vol. 51, pp. 257-84, 1988. 45. "Effects of Hydrogen and of Cesium Adsorption on a Beryllium Surface: A Theoretical and Experimental Study", M.M. Marino, W.C. Ermler, G.S. Tompa and M. Seidl, Surface Science, Vol. 208, pp. 189-205, 1989.

46. "Ab Initio Study of the Layered Semiconductor Cluster Bi6I18", M.M. Marino, M. Sawamura, W.C. Ermler and C.J. Sandroff, Chemical Physics Letters, Vol. 163, 202-6,1989. 47. "Hartree-Fock Studies of Anisotropic Semiconductor Clusters", W.C. Ermler, M.M. Marino, M. Sawamura and C.J. Sandroff, Projects in Scientific Computing, Pittsburgh Supercomputing Center, PA, pp. 16-17, 1989. 48. "Modeling Bulk Systems Through Large-Scale Ab Initio Calculations", R.B. Ross, V. Luana, W.C. Ermler, R.M. Pitzer and C.W. Kern, Visions, Vol. 3.2, Ohio Supercomputer Center Magazine, Columbus, OH, pp. 12-15, 1990. 49. "Ab Initio Study of the Geometry and Electronic Structure of Iodide Semiconductor Clusters", M.M. Marino, M. Sawamura, W.C. Ermler and C.J. Sandroff, B, Vol. 41, pp. 1279-3,1990. 50. "Ab Initio Relativistic Effective Potentials with Spin-Orbit Operators. IV. Cs through La and Hf through Rn", R.B. Ross, J.M. Powers, T. Atashroo, W.C. Ermler, L. Lajohn and P.A. Christiansen, The Journal of Chemical Physics, Vol. 93, pp. 6654-70, 1990.

51. "Ab Initio Properties of Electronic States of Be69", R.B. Ross, C.W. Kern, R.M. Pitzer, W.C. Ermler and N.W. Winter, The Journal of Physical Chemistry, Vol. 94 pp. 7771-4, 1990. 4 52. "Ab Initio Study of Quantum Confinement Effects in (PbI2)7 Semiconductor Clusters", M. Sawamura and W.C. Ermler, The Journal of Physical Chemistry, Vol. 94, pp. 7805-8, 1990.

53. "Ab Initio Models for Be81 and Be87 Clusters", R.B. Ross, W.C. Ermler, V. Luana, R.M. Pitzer and C.W. Kern, International Journal of Quantum Chemistry, Vol. 24S, pp. 225-40, 1990. 54. "Ab Initio Study of the Effects of Cesium, Hydrogen and Oxygen Adsorption on the Work Function of Beryllium", M.M. Marino and W.C. Ermler, Chemical Physics Letters, Vol. 176, 36, 1990. 55. "Scanning Tunneling Microscopy: A Critical View of Tip Participation", J. F. Womelsdorf, M. Sawamura and W. C. Ermler, Surface Science, Vol. 241, pp. L111-5, 1991. 56. "Ab Initio Study of GaAs Surface Passivation with Selenium", S. Gayen, W.C. Ermler and C.J. Sandroff, The Journal of Chemical Physics, Vol. 94, pp. 729-33, 1991. 57. "Imaging of Colloidal on Graphite by Scanning Tunneling Microscopy: Isolated Particles, Aggregates and Ordered Arrays", J.F. Womelsdorf, W.C. Ermler and C.J. Sandroff, The Journal of Physical Chemistry, Vol. 95, 503-5, 1991. + 58. "The Ground and Excited States of C60M and C60M (M=O, F, K, Ca, Mn, Cs, Ba, La, Eu, U)", A. H. H. Chang, W. C. Ermler and R. M. Pitzer, The Journal of Chemical Physics, Vol. 94, pp. 5004-10, 1991.

59. "Ab Initio Study of the Electronic Spectrum of a Cs11O3 Cluster", P. Wang and W.C. Ermler, The Journal of Chemical Physics, Vol. 94, pp. 7231-6, 1991. 60. "Ab Initio Relativistic Effective Potentials with Spin-Orbit Operators. VI. Fr through Pu", W. C. Ermler, R. B. Ross and P. A. Christiansen, International Journal of Quantum Chemistry, Vol. 40, pp. 829-46, 1991. 61. "Numerical and Analytical Representation of Eulerian Angle Matrices for Symmetric Top Molecules", H.C. Hsieh and W.C. Ermler, Computer Physics Communications, Vol. 66, pp. 266-70, 1991. 62. "Ab Initio Study of Hydrogen Adsorption on the (0001) Beryllium Surface", M.M. Marino and W.C. Ermler, The Journal of Chemical Physics, Vol. 94, pp. 8021-8, 1991. 63. "Ab Initio Study of GaAs Surface Passivation with Sulfur", S. Gayen, W.C. Ermler and C.J. Sandroff, The Journal of Physical Chemistry. Vol. 94, pp. 729-33, 1991. 64. "Ab Initio Study of the Interaction of Group VIA Elements with the (100) Surface of GaAs", S. Gayen, W. C. Ermler and C. J. Sandroff, Chemical Physics Research, 1991. 65. "Full Spin-Orbit CI Calculations on Electronic States of LiBe", K. Pak, W. C. Ermler, V. Bondybey and C. W. Kern, The Journal of Cluster Science, Vol. 2, pp. 19-28, 1991. 66. "Interpretation of STM Images Showing Anomalous Periodic Structures", M. Sawamura, J.W. Womelsdorf and W.C. Ermler, The Journal of Physical Chemistry. Vol. 95, pp. 8823-6, 1991.

67. "C60 and Its : Electronic Structure, Ionization Potentials, and Excitation Energies", A.H.H. Chang, W. C. Ermler and R. M. Pitzer, The Journal of Physical Chemistry, Vol. 95. pp. 9288-91, 1991. 68. "Ab Initio Studies of the Electronic Structure and of States of Metallic Beryllium", R.B. Ross, W. C. Ermler, C. W. Kern and R. M. Pitzer, International Journal of Quantum Chemistry, Vol. 41, pp. 733-47, 1992. 69. "Application of Quantum Mechanical Perturbation Theory to Polyatomic Vibrational Rotational Analysis", M. Dudas, H.C. Hsieh and W.C. Ermler, Mathematica Journal, Vol. 2, pp. 60-69, 1992. 70. "Ab Initio Study of K Adsorption on a Ag (100) Surface", S. Gayen and W. C. Ermler, International Journal of Quantum Chemistry, Vol. 42, pp. 7091-99, 1992. 71. "Spin-Orbit CI Study of Valence and Rydberg States of LiBe", M. M. Marino, W. C. Ermler, C.W. Kern and V. Bondybey, The Journal of Chemical Physics, Vol. 96, pp. 3756-66, 1992. 72. "Ab Initio REP-Based Relativistic Core/Valence Polarization Operator", M. M. Marino and W. C. Ermler, Chemical Physics Letters, Vol. 206, pp. 271-7, 1993. 73. "Comment on `Comparison of the Widely Used HF Pseudopotentials: MH+ (M= Fe, Ru, Os)'", D. Andrae, M. Dolg, H. Stoll, and W. C. Ermler, Chemical Physics Letters., Vol. 220, pp. 341-4, 1994. 5 74. "Ab Initio Relativistic Effective Potentials with Spin-Orbit Operators. V. Ce through Lu", R.B. Ross, S. Gayen and W. C. Ermler, Journal of Chemical Physics, Vol. 100, pp. 8145-55, 1994. 75. "Electronic Structure of Actinocenes and Actinofullerenes", A. H. H. Chang, K. Zhao, W. C. Ermler and R. M. Pitzer, Journal of Alloys and Compounds, Vol. 213/214, pp. 191-5, 1994. 76. "Modeling Bulk Beryllium Through First-Principles Cluster Studies", R. B. Ross, W. C. Ermler, C. W. Kern and R. M. Pitzer, Supercomputer, Vol. 59, pp. 49-59, 1995.

77. "Ab Initio Studies of the Electronic Structure of Be93, Be105, Be111, and Be123 Clusters", R. B. Ross, W. C. Ermler, C. W. Kern and R. M. Pitzer, International Journal of Quantum Chemistry, Vol. 55, pp. 393-410, 1995. 78. "Ab Initio Relativistic Effective Potentials with Spin-Orbit Operators. VII. Am through Element 118", C. S. Nash, B. E. Bursten and W. C. Ermler, Journal of Chemical Physics, Vol. 106, pp. 5133-42, 1997. 79. "Ab Initio Cluster Model Study of Polymer-Melt Interactions", M. Akbulut, W. C. Ermler and D. M. Kalyon, Computational and Theoretical Polymer Science, Vol. 7, pp. 75-80, 1997. 80. "Symbolic Implementation of Arbitrary-Order Perturbation Theory Using Computer Algebra: Application to Vibrational-Rotational Analysis of Diatomic Molecules", J. M. Herbert and W. C. Ermler, Computers and Chemistry, Vol. 22 (2-3) 169-84, 1998. 81. "Ab Initio Determination of Americium Ionization Potentials", J. L. Tilson, R. Shepard, C. Naleway, A. F. Wagner and W. C. Ermler, Journal of Chemical Physics, Vol. 112, pp. 2292-2300, 2000. 82. "Parallel Spin-Orbit Configuration Interaction", J. L. Tilson, W.C. Ermler and R. M. Pitzer, Computer Physics Communications, Vol. 128, pp. 128-138, 2000. 83. "Nodeless Valence (Pseudo)", W. C. Ermler and M. M. Marino, The Journal of Chemical Information and Computer Sciences, Vol. 41, pp. 77-82, 2001. 84. "An ab Initio Study of the Ionization Potentials and f-f Spectroscopy of Europium Atoms and Ions", C. Naleway, M. Seth, R. Shepard, A. F. Wagner, J. L. Tilson, W. C. Ermler and S. R. Brozell, The Journal of Chemical Physics, Vol. 116, pp. 5481-93, 2002. 85. "An ab Initio Study of f-f Spectroscopy of Am+3, J. L. Tilson, C. Naleway, M. Seth, R. Shepard, A. F. Wagner, and W. C. Ermler, The Journal of Chemical Physics, Vol. 116, pp. 5494-5502, 2002. 86. "An ab Initio Study of AmCl+1: f-f Spectroscopy and Chemical Binding" J. L. Tilson, C. Naleway, M. Seth, R. Shepard, A. F. Wagner, and W. C. Ermler, The Journal of Chemical Physics, Vol. 121, pp. 5661-5675, 2004. 87. “Study of Polymorph Prediction For L-Ascorbic Acid”, A. Arslantas, W. C. Ermler, R. Yazici and D. M. Kalyon, International Journal of Molecular Sciences Vol. 6, pp. 291-302, 2005; Addendum, ibid. Vol. 7, p. 97, 2006. 88. “CI potential energy curves for three states of RuO2+”, J. L. Tilson, W. C. Ermler, R. J. Fowler, Chemical Physics Letters, Vol. 516, pp. 131–136, 2011. 89. “Electric dipole transition moments and permanent dipole moments for spin-orbit configuration interaction wave functions”, B. Roostaei and W. C. Ermler, Computer Physics Communications, Vol, 183, pp, 594-599, 2012. 90. “Generally contracted valence-core/valence basis sets for use with relativistic effective core potentials and spin- orbit coupling operators”, W. C. Ermler and J. L. Tilson, Computational and Theoretical Chemistry, Vol. 1002, pp. 24-30, 2012.

91. “Configuration interaction calculations on the cyclic carbon clusters C8,C10, Pt@C8 and Pt@C10 and their anionic forms”, D. M. Dee and W. C. Ermler, Computational and Theoretical Chemistry, Vol. 1030, pp. 33–37, 2014.

92. “Massively Parallel Spin-Orbit Configuration Interaction”, J. L. Tilson and W. C. Ermler, Theoretical Chemistry Accounts, Vol. 133, 1564-, 2014.

93. “Relativistic Dirac-Fock Atom Properties for Z=121 to Z=138”, Z. Zhou, J. J. Kas, J. J. Rehr and W. C. Ermler, Atomic Data and Nuclear Data Tables, Vol. 114, 262-280, 2017.

6 94. "jj-Coupling-based atomic self-consistent-field calculations with relativistic effective core potentials and two- component spinors", W.C. Ermler, Computer Physics Communications, Vol. 229, 182-198, 2018.

95. "Rapid and Chemodivergent Synthesis of N-Heterocyclic Sulfones and Sulfides: Mechanistic and Computational Details of the Persulfate-Initiated Catalysis", Nguyen, Viet; Nguyen, Vu, Haug, Graham; Dang, Hang; Arman, Hadi; Ermler, Walter; Larionov, Oleg, ACS Catalysis, Vol. 9, 4015-4024, 2019. Technical Reports 96. "Supplement to Nuclear Corrections to Molecular Properties. IV. Theory for Low-Lying Vibrational States of Polyatomic Molecules with Application to the Water Molecule Near the Hartree-Fock Limit", B.J. Krohn, W.C. Ermler and C.W. Kern, O.S.U.-T.C.G. Technical Report No. 92. The Ohio State University, 1973, 45 pp. 1 97. "Electronic Property Expectation Values and Polynomial Expansions for the X A1 Potential Surface of the Water Molecule", B.J. Rosenberg, W.C. Ermler and I. Shavitt, O.S.U.-T.C.G. Report No. 106, The Ohio State University, November, 1976. 1 98. "SCF Coefficients and CI Wavefunction Density Matrices for the X A1 Potential Surface of the Water Molecule", B.J. Rosenberg, W.C. Ermler and I. Shavitt, O.S.U.-T.C.G. Technical Rept. No. 99, The Ohio State University, November, 1976. 99. "Ab Initio Effective Core Potentials Including Relativistic Effects. I. Formalism and Applications to the Xe and Au Atoms", Y. S. Lee, W. C. Ermler and K. S. Pitzer, LBL Technical Report No. 6285, Lawrence Berkeley National Laboratory, Berkeley, California, 1977, 85 pp. * 100. "The Radiative Properties of Ar2 ", J.H. Yates, W.C. Ermler and N.W. Winter, Report No. UCID-20224, Lawrence Livermore National Laboratory, Livermore, California, October, 1984, 53 pp. Federal Government Announcements and Reports 101. "Chemistry", W. C. Ermler, Proceedings: PetaFlops System Software Summer Study "PetaSoft '96, June 17-21, 1996, eds. T. Sterling, Caltech JPL and I. Foster, Argonne National Laboratory, 1996. 102. "High Performance Computing and Communications Grand Challenge Applications", W. C. Ermler, Energy Research Financial Assistance Program Notice 96-14, Federal Register, April 5, 1996, Vol. 61, No. 67, pp. 15235-6. Published Computer Software and Databases (refereed) 103."SURVIB: Potential Energy and Property Surface Fitting and Vibrational Analysis, Including Anharmonicity, for Polyatomic Systems", L.B. Harding and W.C. Ermler, Program QCPE 505, QCPE Bulletin, Vol. 6, p. 23, Quantum Chemistry Program Exchange, Indiana University, 1986. 104. "ATOMIC: Self-consistent Field Calculations for Atoms in LS- and jj-coupling”, in “Interprocess Calculations in a Workstation, MicroVAX, VAX, and CYBER 205, Environment: Applications to Undergraduate Studies in Physical Chemistry", R.B. Ross, C.M. Cherney and W.C. Ermler, DECUS Refereed Papers Journal, pp. 27-33, April, 1987. 105. "SURVIBTM: Polyatomic Surface Fitting, Vibrational-Rotational Analysis, Expectation Value and Intensity Program", W.C. Ermler, H.H. Hsieh and L.B. Harding, Computer Physics Communications, Vol. 51, pp. 257-84, 1988. 106. COLUMBUS SOCI, described in "Parallel Spin-Orbit Configuration Interaction", J. L. Tilson, W.C. Ermler and R. M. Pitzer, Computer Physics Communications, Vol. 128, pp. 128-138, 2000. 107. DATABASE’ described in “CRENB Relativistic Effective Core Potentials and Valence Basis Sets for Elements of the ”, P. A. Christiansen, R. B. Ross, W. C. Ermler, C. S. Nash, and B. E. Bursten, EMSL Basis Set Exchange, www.pnl.gov, 2001. 108. DATABASE, described in “Ab Initio Relativistic Effective Potentials with Spin-Orbit Operators. VII. Am through Element 118", C. S. Nash, B. E. Bursten and W. C. Ermler, EPAPS update, E-JCPSA-106-5133, 2008. 109. DATABASE, described in“Spin-Orbit Coupling Operators for Elements of the Periodic Table for Use with NWChem SODFT Calculations”, W.C. Ermler, EMSL Basis Set Exchange, www.pnl.gov, 2009.

7 110. TRANMOM, described in “Electronic Transition Moments from Spin-Orbit Configuration Interaction Wave Functions”, B. Roostaei and W. C. Ermler (2011). 111. PSOCI, described in “Massively Parallel Spin-Orbit Configuration Interaction”, J. L. Tilson and W. C. Ermler, Theoretical Chemistry Accounts, 2014. 112. JJATOM, described in "jj-Coupling-based atomic self-consistent-field calculations with relativistic effective core potentials and two-component spinors", W.C. Ermler, Computer Physics Communications, Vol. 229, 182-198, 2018. Book Reviews 113. "Methods in Computational Chemistry. Volume 2, ed. S. Wilson", Book Review, W. C. Ermler, Computers and Chemistry, Vol. 14, pp. 186-7, 1990. 114. "Relativistic Effects in Chemistry Part A: Theory and Techniques by Krishnan Balasubramanian", Book Review, W. C. Ermler, Journal of the American Chemical Society, Vol. 120, pp. 7663-4, 1998. Books 115. Diatomic Molecules: Results of Ab Initio Calculations, R.S. Mulliken and W.C. Ermler, Academic Press, New York, 1977, 211 pp. 116. Polyatomic Molecules: Results of Ab Initio Calculations, R.S. Mulliken and W.C. Ermler, Academic Press, New York, 1981, 447 pp. Book Chapters 117. "Ab Initio SCF and CI Studies on the Ground State of the Water Molecule.III. Vibrational Analysis of Potential Energy and Property Surfaces", W.C. Ermler, B.J. Rosenberg and I. Shavitt, Comparison of Ab Initio Quantum Chemistry with Experiment for Small Molecules: State of the Art, ed. R.J. Bartlett, Reidel, Dordrecht, 1985, pp. 171-216. 118. "Relativistic Effects in Chemical Systems", P.A. Christiansen, W.C. Ermler and K.S. Pitzer, Annual Review of Physical Chemistry, Vol. 36, Annual Reviews Inc., Palo Alto, CA, 1985, pp. 407-432. 119. "Spin-Orbit Coupling and Other Relativistic Effects in Atoms and Molecules", W.C. Ermler, R.B. Ross and P.A. Christiansen, Advances in Quantum Chemistry, Vol. 19, 1988, pp. 139-182. 120. "Ab Initio Calculations and Experimental Studies of Anisotropic Semiconductor Clusters", R.B. Ross, M. Sawamura, W.C. Ermler and C.J. Sandroff, Proceedings of Supercomputing Symposium '88, ed. C. Leibovitz, University of Alberta, Edmonton, Alberta, pp. 59-74, 1988. 121. "Structure and Properties of Cesium-Coated Surfaces and the Effects of Hydrogen and Oxygen Implantation", W.C. Ermler and M.M. Marino, Proc. SPIE OE/LASE '89 Conference, Microwave and Sources and Directed Energy Concepts, ed. H.E. Brandt, Vol. 1061, SPIE, Bellingham, WA, pp. 555-67, 1989. 122. "Analytical Representation and Vibrational-Rotational Analysis of Ab Initio Potential Energy and Properties Surfaces", W.C. Ermler and H.C. Hsieh, Advances in Molecular Electronic Structure Theory: Calculation and Characterization of Potential Energy Surfaces, ed. T.H. Dunning, Jr., JAI Press, Inc. Greenwich, CN, 1990, pp. 1-44. 123. "Electronic Structure of Molecules, Clusters and Surfaces Using Ab Initio Relativistic Effective Core and Core/Valence Polarization Potentials", W. C. Ermler and M.M. Marino, Proceedings of the NATO/ASI on Relativistic and Electron Correlation Effects in Molecules and Solids, ed. G. Malli, Plenum, NY, 1994, pp. 71-103. 124. "Relativistic Pseudopotentials and Nonlocal Effects", W.C. Ermler and M.M. Marino, New Methods in Quantum Theory, eds. C.A. Tsipis, V.S. Popov, D.R. Herschbach and J.S. Avery, Kluwer Academic, Dordrecht, 1996. 125. “Massively Parallel Spin-Orbit Configuration Interaction”, J. L. Tilson and W. C. Ermler, Isaiah Shavitt, A Memorial Festschrift, Highlights in Theoretical Chemistry, Vol. 9, eds. R. Shepard, R. M. Pitzer and Th. Dunning, Springer, 2016, 91-99.

8 Scholarly Presentations (Selected list for the 1991-present.) Invited 1. "Application of Artificial Intelligence to Quantum Mechanical Perturbation Theory", Mathematica '91 Conference, San Francisco, CA, January, 1991. 2. "Ab Initio Calculations Including Relativistic Effects on Molecules and Clusters", Molecular Science Research Center, Pacific Northwest Laboratory, Richland, WA, March, 1991. 3. NATO/ASI Advanced Study Institute on "Relativistic and Electron Correlation Effects in Molecules and Solids", 8/10-24/92, Vancouver, B. C., Canada (Two lectures and member of panel on relativistic effects.) 4. "Ab Initio Studies of Heavy Metal Clusters Using a Spin-Orbit Configuration Interaction Method", Department of Chemistry, Washington State University, Pullman, WA, March 30, 1992. 5. "Program Systems for Use in Studies of Polyatomic Systems Containing Heavy Elements Using Ab Initio Methods", Molecular Science Research Center, Richland, WA, May, 1992. 6. "Ab Initio Studies of Molecules and Clusters Using REPs", Molecular Science Research Center, Richland, WA, May, 1992. (Senior Program Manager, U. S. Department of Energy, 1993-1996 – Numerous presentations of the programs of the Mathematical, Information and Computational Science Division were made at universities and National laboratories as part of this Federal assignment.)

7. "Pseudospinor-Based Relativistic Effective Core Potentials", European Research Conference on Relativistic Effects in Heavy-Element Chemistry and Physics: Relativistic Effects on Structure, Dynamics and Spectroscopy, Granada, Spain, March, 1997.

8. “Symbolic Formula Generation for Quantum Mechanical Perturbation Theory of Molecular Vibrations”, Computational Science Seminar Series, University of Chicago, February, 1997.

9. “Relativistic Chemistry and Applications”, Computational Chemistry of Workshop, Pacific Northwest National Laboratory, Richland, WA, June, 1997.

10. “Electronic Spectra of Heavy and Super-heavy Metal Molecules and Complexes”, Argonne National Laboratory, Argonne, IL, November, 1997.

11. “Relativistic Effective Potentials in Calculations Containing and Lanthanide Elements: Preliminary Studies of AmCl+2 and EuCl+2”, Computational Chemistry of Actinides Workshop, Argonne National Laboratory, Argonne, IL, January, 1998.

12. “Relativistic Effective Potentials Core Potentials from Atomic Nodeless Valence Spinors”, 53rd Symposium on Molecular Spectroscopy, Ohio State University, June, 1998.

13. “Ab Initio Studies of Heavy-Element Molecules”, 53rd Calorimetry Conference, Midland, MI, August, 1998.

14. "Ab Initio Quantum Chemical Studies of Heavy-Element Systems", Department of Chemical, Biochemical and Materials Engineering, Stevens Institute of Technology, October 7, 1998.

15. "Infrared and Raman Spectra from First Principles", Department of Chemistry and Chemical Biology, Stevens Institute of Technology, October 28, 1998.

16. "Modeling Spin-Orbit Effects with ECPs", American Chemical Society National Meeting, San Francisco, CA, March, 2000.

9 (Program Director, National Science Foundation, 2001-2005 – Numerous presentations of the programs of the Research, Education and Communications Division and the Chemistry Division were made at universities and conferences as part of this Federal assignment.)

17. "Core/Valence Electronic Interactions in Heavy Element Chemistry:the Development and Application of Relativistic Pseudopotentionals (RPPs)", Department of Chemistry, The University of Memphis, February 27, 2002.

18. "Intractability and the Explicit Treatment of : Very-Large-Core Relativistic Effective Potentials for ab Initio Electron Structure Calculations", W. C. Ermler, Center for Computational Research, State University of New York at Buffalo, April 24, 2002.

19. “Very-Large-Core Relativistic Effective Potentials for Calculations of Electronic Spectra, American Chemical Society National Meeting, New York, NY, September, 2003.

20. “Reliable Electronic Structure Calculations for Heavy Element Chemistry: Relativistic Pseudopotentionals for Applications to Lanthanide and Actinide Systems”, DOE SciDAC PIs Meeting, Charleston, SC, March, 2004. 21. “Computational Studies of the Electronic Structure and Spectroscopy of Molecules, Clusters and Surfaces Containing Heavy Elements”, Arkansas State University, June, 2004.

22. Symbolic Generation of Perturbation Equations for the Vibrational-Rotational Analysis of Potential Energy Surfaces”, American Chemical Society National Meeting, Philadelphia, PA, August, 2004.

23. “Electronic Structure and Spectroscopy of Molecules, Clusters and Surfaces Containing Heavy Elements”, University of Texas at San Antonio, April, 2005.

24. “Relativistic Effective Core Potentials for Atomic and Molecular Electronic Structures and Spectra”. National Institute of Standards and Technology, June, 2007.

25. “COLUMBUS Parallel Spin-Orbit Configuration Interaction - Education and Research”, NCSA, University of Illinois, July, 2008.

26. “Molecular Spectra Using Spin-Orbit Operators Formally Extracted from Relativistic Effective Core Potentials”, Environmental Molecular Sciences Laboratory, Pacific Northwest National Laboratory, June 17, 2009.

27. “Spin-Orbit Configuration Interaction Calculations of Structures and Spectra of Heavy Metal Atoms and Dimers”, Renaissance Computing Institute of the University of North Carolina, April, 2011.

28. "Configuration interaction calculations of potential energy curves of RuO2+". ACS Southwest Regional Meeting, Austin, TX, November, 2011.

29. “Spin-Orbit Configuration Interaction Calculations of Electronic Spectra of RuO2+ and OsO2+”, Dept. Chemistry University North Texas, March, 2012.

30. “Spin-orbit configuration interaction calculations of electronic spectra of RuO2+ and OsO2+ catalytic cores”, ACS-SWRM, Baton Rouge, LA, November, 2012.

31. “Comparative analysis of the electronic structures of RuO2+ and OsO2+ using the spin-orbit configuration interaction method”, ACS National Meeting, Indianapolis, IN, September, 2013.

10 32. “Parallel spin-orbit configuration interaction method: A performance co-design inspired implementation for high performance computation”, ACS National Meeting, Indianapolis, IN, September, 2013. 33. "Quantum Mechanical Calculations of Spectral Properties of Heavy Element Molecules", W. C. Ermler, Department of Physics, University of Texas at San Antonio, San Antonio, TX. (March 31, 2017). 34. "Chemistry and Modeling of the Heavy Elements", W. C. Ermler, Southwest Research Institute Seminar Series Southwest Research Institute, San Antonio, TX. (October 16, 2017). 35. "Relativistic Effects in Chemistry: Theory, Implementation and Application", National Science Foundation, Alexandria, VA. W. C. Ermler, National Science Foundation, Division of Chemistry, Alexandria, VA. (June 12, 2018).

Contributed 1. "C60 and C60M Complexes: Theoretical Treatment of Electronic Structure, Ionization Potentials, and Excitation Energies", American Physical Society, March Meeting, Cincinnati, OH, March, 1991 2. "Ab Initio Calculations of the Electronic Spectrum of LiMg", American Physical Society, March Meeting, Cincinnati, OH, March, 1991 3. "Ab Initio Study of K Adsorption on a Ag (100) Surface", American Physical Society, March Meeting, Cincinnati, OH, March, 1991 4. "Ab Initio Spin-Orbit Configuration Interaction Calculations on the Li2 Be Cluster", Molecular Spectroscopy Symposium, Ohio State University, Columbus, OH, June, 1991 5. "Spin-Orbit CI Study of the Valence and Rydberg States of LiBe", Molecular Spectroscopy Symposium, Ohio State University, Columbus, OH, June, 1991 6. "Ab Initio Study of K Adsorption on the Ag(100) Surface", National Meeting, American Chemical Society, New York, NY, August, 1991. 7. "Quantum Chemical Calculations in a Course in Physical Chemistry", National Meeting, American Chemical Society, New York, NY, August, 1991. 8. "Ab Initio Full SOCVCI Calculations of the Electronic Spectra of LiBE and LiMg", National Meeting, American Chemical Society, New York, NY, August, 1991. 9. "On the Interpretation of Scanning Tunneling Microscope Images Showing Anomalous Periodic Structures", National Meeting, American Chemical Society, New York, NY, August, 1991. 10. Symposium on Comparison of Ab Initio Quantum Chemistry With Experiment. Session V. Excited States and Electronic Spectra, (Session Chairman) National Meeting, American Chemical Society, New York, NY, August, 1991. + + 11. "Ab Initio Configuration Interaction Studies of Cs2, Cs2 and Cs(H2O) ", West Coast Theoretical Chemistry Conference, Molecular Science Research Center, Richland, WA, May, 21-23, 1992. 12. “Nodeless Valence Based Relativistic Effective Core Potentials”, Chemistry Grand Challenge Group Seminar, Argonne National Laboratory, November, 1996.

13. “Initial Theoretical Studies of Actinide/Lanthanide Chemistry”, 217th American Chemical Society National Meeting, Anaheim, CA, March 21-25, 1999.

14. “Ab Initio Studies of Molecules Comprised of One or More Heavy Elements Using Large-Core Pseudopotentials”, 217th American Chemical Society National Meeting, Anaheim, CA, March 21-25, 1999.

15. “Ab Initio Spin-Orbit Models of Americium”, 217th American Chemical Society National Meeting, Anaheim, CA, March 21-25, 1999.

11 16. “Ab Initio Spin-Orbit Configuration Interaction Studies on Europium,”217th American Chemical Society National Meeting, Anaheim, CA, March 21-25, 1999.

17. “Ab Initio Relativistic Inner-Core/Outer-Core Potential Methods in Electronic Structure Calculations”, 54th Symposium on Molecular Spectroscopy, Ohio State University, June, 14-18 1999. 18. “The Development of Codes for the Calculation of CI Density Matrices - Part I”, 54th Symposium on Molecular Spectroscopy, Ohio State University, June, 14-18 1999.

19. “The Development of Codes for the Calculation of CI Density Matrices - Part II”, 54th Symposium on Molecular Spectroscopy, Ohio State University, June, 14-18 1999.

20. “The Chemical Properties of Europium and Americium”, 54th Symposium on Molecular Spectroscopy, Ohio State University, June, 14-18 1999. (Program Director, National Science Foundation, 2001-2005 – Numerous presentations of the programs of the Research, Education and Communications Division and the Chemistry Division were made at universities and conferences as part of this Federal assignment.) 21. “Ab Initio Electronic Structure Calculations of Pt Encaged Carbon Clusters”, D. Dee and W. C. Ermler, COS 2011 Research Conference, University of Texas at San Antonio, September 30, 2011. 22. “Spin-Orbit Configuration Interaction Study of the Electronic Spectrum of PbO”, G. Ramirez and W. C. Ermler, COS 2011 Research Conference, University of Texas at San Antonio, September 30, 2011. 23. “Spin-Orbit Configuration Interaction Method: A Co-Design Inspired Implementation for High Performance Computation”, J.L. Tilson, P. Ruth, R. J. Fowler and W.C. Ermler, 2012 Conference on Solar Fuels: Science, Engineering and Policy, Solar Energy Research Center, Duke University and SERC at University of North Carolina, Chapel Hill, January, 2012. 24. "Relativistic quantum mechanical calculations on alkali atoms and dimers from cesium to ununennium", C. Arinze and W. C. Ermler, National Meeting, Council on Undergraduate Research, Eastern Washington University, April 16, 2015. 25. "Spin-Orbit Configuration Interaction Calculations of Electronic Transition Energies and Spectral Properties of PbO", G. Ramirez, F. Sunga, J. F. Tilson and W. C. Ermler, College of Sciences Conference, University of Texas at San Antonio, San Antonio, TX. October 6, 2017.

26. “Relativistic Ab Initio Calculations of OsOCl4 and RuOCl4 Using the Spin-Configuration Interaction Method”, F. Sunga and W. C. Ermler, American Chemical Society National Meeting, March, 2020.

27. “Theoretical Investigation of π-Bond Position in Butenolide Molecules”, F. C. Moumbogno Tchodimo, D. E. Frantz and W. C. Ermler, American Chemical Society National Meeting, September, 2020.

28. “Relativistic Effects in Electronic Spectra of Heavy-Element Systems: Electronic States of RuOCl4 and OsOCl4“, F. Sunga, J. L. Tilson, and W. C. Ermler, American Chemical Society National Meeting, September, 2020

Grant Activities (Dollar amounts not shown for grants prior to 2005) 1. Electronic Structure and Properties of Molecules Containing. Heavy Atoms Using Ab Initio Procedures Including Relativistic Effects, Research Corporation, 1979-1982. 2. Electronic Structures and Properties of Molecules Containing Heavy Atoms Using Ab Initio Effective Potentials Including Relativistic Effects, Petroleum Research Fund, American Chemical Society, 1979-1982. 3. An Ab Initio Method for the Inclusion of Spin-Orbit Coupling in Heavy Atom Molecules: Application to Rare Gas Excimers, U.S. Department of Energy, 1980-1983. 4. Acquisition of a Computer Disk Drive, National Science Foundation, 1982-1985.

12 5. Effective Core Potentials and Intermediate Angular Momentum Coupling in Studies of Molecules Containing Heavy Elements, National Science Foundation, 1983-1986. 6. Establishment of the Newark Remote Access Center to the John von Neumann Center for Scientific Computing, New Jersey Commission on Science and Technology, 1985. 7. Ab Initio Calculations on Large Be Clusters, National Science Foundation, 1985-1988. 8. Multiprocessor, Interprocess Communication for Network Based Calculations in Chemistry and Chemical Engineering, John von Neumann Center for Scientific Computing, 1986-1988. 9. Applications of Interprocess Communication to Promote Integrative Thinking: Education in a Networked Environment, U.S. Department of Education, Fund for the Improvement of Post-Secondary Education, 1986- 1989. 10. Ab Initio Calculations on Large Metal Clusters, Pittsburgh Supercomputing Center, National Science Foundation, 1986-1989. 11. Networking and Interprocess Communication to Promote Advanced Scientific and Engineering Computing, New Jersey Commission on Science and Technology, 1987-1990. 12. Theoretical Studies of the Electronic Structure of Metal/Semiconductor/HydrogenSystems, Air Force Office of Scientific Research, 1987-1990. 13. Large Scale Computational Studies of the Structure and Properties of Molecules Containing Heavy Elements, National Science Foundation - Research Experiences for Undergraduates, 1988-1991. 14. Ab Initio Studies of Semiconductor Clusters, Bell Communications Research Corp., 1988-2000. 15. Large Scale Computational Studies of the Structure and Properties of Large Clusters Containing Heavy Elements, National Science Foundation, 1989-1992. 16. Large Scale Computational Studies of the Electronic Structure and Properties of Large Polyatomic Systems Containing Heavy Elements, Ohio Supercomputer Center, 1990-1993. 17. Theoretical and STM Studies of the Electronic Structure of Metal/Semiconductor/Hydrogen Systems, Air Force Office of Scientific Research, 1990-1993. 18. Large Scale Computational Studies of the Structure and Properties of Molecules Containing Heavy Elements, Pittsburgh Supercomputing Center, 1990-1993. 19. Full Spin-Orbit CI Study of the Group IA IIA Heteronuclear Dimers, Ohio Supercomputer Center, 1991-1993. 20. Ab Initio Study of C60 Plus Encaged Atoms, Ohio Supercomputer Center, 1991-1994. 21. Ab Initio Studies of the Structure and Properties of Large Clusters Containing Heavy Elements, National Science Foundation - Research Experiences for Undergraduates, 1992-1993. 22. Large Scale Computational Studies of the Structure and Properties of Molecules Containing Heavy Elements, Pittsburgh Supercomputing Center, 1992-1995. 23. Calculation of Relativistic Effective Core and Core/Valence Polarization Potentials Including Spin-Orbit Coupling for Row 6 and Row 7 Elements, Pacific Northwest National Laboratory, 1997-1998. 24. Relativistic Effective Core Potentials, Core/Valence Polarization Operators, and Concomitant Software and Data for Actinide and Lanthanide Elements, Argonne National Laboratory, 1998-1999 25. Very-Large-Core Relativistic Effective Core Potentials, Associated Western Universities, 1999. 26. Large-Core Relativistic Effective Potentials with Applications to Actinide and Lanthanide Molecules and Clusters, Argonne National Laboratory, 1999-2000. 27. Reliable Electronic Structure Calculations for Heavy Element Chemistry: Molecules Containing Actinides, Lanthanides, and Transition , U.S. Department of Energy, SciDAC Program, 2002-2005 28. Relativistic Effective Core Potentials for Atomic and Molecular Electronic Structures and Spectra, National Institute of Standards and Technology, $58,850, 2007.

13 29. Mulliken: Linux Cluster for Quantum Chemical Calculations, UTSA Start-up Allocation, $35,772, 2007. 30. Parallel Spin-Orbit Configuration Interaction - Education and Research, National Science Foundation, National Center for Supercomputing Applications, $20,918, 2008. 31. Integrate the so-called CRENB spin-orbit operator into NWChem, Wiley Visiting Scientist Fellow, Pacific Northwest National Laboratory, Environmental Molecular Sciences Laboratory, U.S. Department of Energy, $19,808, 2009. 32. Integrate the so-called CRENB spin-orbit operator into NWChem, Pacific Northwest National Laboratory, Environmental Molecular Sciences Laboratory, "Integrate the so-called CRENBL spin-orbit operator into NWChem", awarded an allocation of 500,000 node wall hours. 2009 33. Electronic Structure Calculations on Metal Clusters Using Spin-Orbit Configuration Interaction”, Project name: “SOCI-Xmers, Texas Advanced Computing Center, University of Texas, Austin, TX, 500,000 node wall hours, 2014. 34. National Energy Research Supercomputer Center, 3,000,000 node wall hours 2014. 35. Electronic Structure Calculations on Metal Clusters Using Spin-Orbit Configuration Interaction, Project name: "SOCI-Xmer, Texas Advanced Computing Center, University of Texas, Austin, TX, State, (January 1, 2015 - December 31, 2015). 36. Spin-orbit configuration interaction of heavy transition metal-oxo moieties, National Energy Research Scientific Computing Center: NERSC, Federal, (January 1, 2015 - December 31, 2015). 37. Spin-orbit configuration interaction of heavy transition metal-oxo moieties: transition probabilities, Sponsored by National Energy Research Scientific Computing Center: NERSC, Federal, (January 1, 2017 - December 31, 2017). 38. Electronic Structure Calculations on Metal Clusters Using Spin-Orbit Configuration Interaction, Project name: "SOCI-Xmers, Sponsored by SUs - Texas Advanced Computing Center, University of Texas, Austin, TX, State, (January 1, 2017 - September 29, 2017). 39. Spin-orbit configuration interaction of heavy transition metal-oxo moieties: transition probabilities, Sponsored by National Energy Research Scientific Computing Center: NERSC, Federal, (January 1, 2018 - December 31, 2021). 40. Electronic Structure Calculations on Metal Clusters Using Spin-Orbit Configuration Interaction, Project name: "SOCI-Xmers, Sponsored by SUs - Texas Advanced Computing Center, University of Texas, Austin, TX, State, (January 1, 2018 - December 31, 2021). 41. Intergovernmental Personnel Act, Program Director and Independent Research and Development Grant, National Science Foundation, $506,439, 2018-2020.

Intellectual Property Book Copyrights Diatomic Molecules: Results of Ab Initio Calculations, R.S. Mulliken and W.C. Ermler, Academic Press, New York, 1977, 211 pp. Polyatomic Molecules: Results of Ab Initio Calculations, R.S. Mulliken and W.C. Ermler, Academic Press, New York, 1981, 447 pp.

Teaching Activities Stevens Institute of Technology (SIT), Ohio State University (OSU) (visiting professor), University of Texas at San Antonio (UTSA)

14 Summary of Courses Developed Undergraduate Courses Physical Chemistry I - SIT, UTSA Physical Chemistry II - SIT, UTSA Physical Chemistry III (Chemical Dynamics) –SIT Physical Chemistry Laboratory – SIT, UTSA General Chemistry I - SIT, OSU, UTSA General Chemistry II - SIT, UTSA Honors General Chemistry I - SIT Honors General Chemistry II - SIT Computational Chemistry – UTSA Mathematics for Chemistry – UTSA General Chemistry I/II, Facilitated Acceptance to Medical Education (FAME) program - UTSA Graduate Courses Advanced Physical Chemistry - SIT, UTSA Chemical Thermodynamics - SIT Quantum Chemistry - SIT Molecular Spectroscopy – SIT, UTSA Statistical Mechanics – SIT, UTSA Techniques of Surface Analysis (Team-taught with the Materials and Physics Departments) - SIT Relativistic Quantum Chemistry - OSU Computational Molecular Spectroscopy – UTSA Molecular Thermodynamics - UTSA Standardized Examination American Chemical Society Examination in Physical Chemistry - co-author

Specific Courses Conducted at UTSA No. Course No. Title Students Semester Year 1. CHE 3324 Physical Chemistry II 19 Spring 2006 2. CHE 5843 Advanced Physical Chemistry 8 Fall 2006 3. CHE 1103 General Chemistry I 136 Fall 2006 4. CHE 1103 General Chemistry I 192 Spring 2007 5. CHE 1103 General Chemistry I 210 Fall 2007 6. CHE5843 Advanced Physical Chemistry 24 Fall 2007 7. CHE1103 General Chemistry I 188 Spring 2008 8. CHE1113 General Chemistry II 115 Spring 2008 9. CHE 1103 General Chemistry I 151 Fall 2008 10. CHE 3804 Physical Chemistry I 30 Fall 2008

15 11. CHE 1103(1) General Chemistry I 250 Spring 2009 12. CHE 1103(2) General Chemistry I 250 Spring 2009 13. CHE 3824 Physical Chemistry I 36 Spring 2009 14. CHE 1103 General Chemistry I 237 Fall 2009 15. CHE 1113 General Chemistry II 165 Fall 2009 16. CHE 5843 Advanced Physical Chemistry 15 Fall 2009 17. CHE 1113 General Chemistry II 126 Spring 2010 18. CHE 4953/6973 Computational Molec Spectroscopy.19 Spring 2010 19. CHE 1103 General Chemistry I 161 Fall 2010 20. CHE 1113 General Chemistry II 128 Fall 2010 21. CHE3803 Physical Chemistry I 29 Fall 2010 22. CHE3802 Quantitative Topics: Chemistry 29 Spring 2011 23. CHE3823 Physical Chemistry II 29 Spring 2011 24. CHE 1103 General Chemistry I 167 Fall 2011 25. CHE3803 Physical Chemistry I 13 Fall 2011 26. CHE 1113 General Chemistry II 222 Spring 2012 27. CHE3823 Physical Chemistry II 21 Spring 2012 28. CHE4853/5833 Computational Chemistry 14 Spring 2012 29. CHE 1103 General Chemistry I 236 Fall 2012 30. CHE5843 Advanced Physical Chemistry 17 Fall 2012 31. CHE1113 General Chemistry II 213 Spring 2013 32. CHE4853/5833 Computational Chemistry 13 Summer 2013 33. CHE5843 Advanced Physical Chemistry 15 Fall 2013 34. CHE 1103.0F1 General Chemistry I/II 20 Fall 2013 (Spring, 2014 – Sabbatical Leave of absence) 35. CHE4853/5833 Computational Chemistry 12 Summer 2014 36. CHE5843 Advanced Physical Chemistry 14 Fall 2014 37. CHE 1103.0F1 General Chemistry I+II 20 Fall 2014 38. CHE 1113 General Chemistry II 135 Fall 2014 39. CHE 1113 General Chemistry II 135 Fall 2014 40. CHE 1113 General Chemistry II 104 Spring 2015 41. CHE 2803 Quantitative Topics for Chemistry 25 Spring 2015 42. CHE 4853/5833 Computational Chemistry 25 Summer 2015 43. CHE 5843 Advanced Physical Chemistry 12 Fall 2015 44. CHE 3804 Physical Chemistry I & Lab 23 Fall 2015 45. CHE 1113 General Chemistry II 99 Spring 2016 46. CHE 3824 Physical Chemistry II & Lab 22 Spring 2016 47. CHE 4853/5833 Computational Chemistry 13 Summer 2016

16 48. CHE 5843 Advanced Physical Chemistry 10 Fall 2016 49. CHE 1113 General Chemistry II 107 Fall 2016 50. CHE 1113 General Chemistry II 105 Spring 2017 51. CHE4953/6973 Molecular Spectroscopy 27 Spring 2017 52. CHE 4853/5833 Computational Chemistry 19 Summer 2017 53. CHE 5843 Advanced Physical Chemistry 3 Fall 2017 54. CHE 3804 Physical Chemistry I & Lab 27 Fall 2017 55. CHE 3824 Physical Chemistry II & Lab 23 Spring 2018 56. CHE 7973 Molecular Thermodynamics 2 Spring 2018 57. CHE 1103 General Chemistry I 210 Spring 2018 58. CHE 1103 General Chemistry I 121 Spring 2018 59 CHE1103 General Chemistry I (virtual) 70 Fall 2020 60 CHE1113 General Chemistry II (virtual) 75 Fall 2020 61 CHE1103 General Chemistry I (virtual) 131 Spring 2021 62 CHE1103 General Chemistry I (virtual) 150 Spring 2021 63 CHE1113 General Chemistry II (virtual) 81 Spring 2021

Students Monitored in Research/Scholarly/Creative Activities

Ph. D. Dissertations 1. Ab Initio Studies of Intermediate Angular Momentum Coupling and Other Relativistic Effects in Molecules and Clusters, Richard B. Ross, 1988. (SIT) 2. Evolution of Quantum Confinement Effects in PbI2 Semiconductor Clusters, Makoto Sawamura, 1990. (SIT) 3. Ab Initio Studies of Heterogeneous Atomic Clusters, Maria M. Marino, 1990. (SIT) 4. Studies of Adsorbates and Surfaces Employing Scanning Tunneling Microscopy, John F. Womelsdorf, 1993. (SIT) 5. Crystallization and Structural Analysis by X-Ray Diffraction in Organic Crystals, Ali Arslantas, 2000. (SIT) 6. Dynamics of Crystallization and Properties of Cl-20 Crystals, Maria Louisa Lao, 2000. (SIT) 7. Steady-State Kinetics of Human Liver Cytochrome P450 2E1 Toward Ethanol, Vandana Hirani, 2002. (SIT) 8. Spin-Orbit Configuration Interaction Study of Electronic Spectra of Heavy-Element Molecules, Gerardo Ramirez, in progress (UTSA) 9. Vibronic and Spin-Orbit Coupling Effects in Photochemical Reactions, Amanda Treviño, in progress (UTSA) 10. Theoretical and computational investigation of π-bond positioning in organic synthesis, Falonne C. Moumbogno Tchodimo, in progress (UTSA) 11. Perturbation Theory and Symbolic Computation in the Calculation of Vibrational/Rotational Spectra, Ahyssa R. Cruz, in progress (UTSA)

M.S. Theses

17 1. Description of the Electronic States of Hg2 and TlHg by Ab Initio Configuration Mixing Calculations, Karen Calvert Celestino, 1983. (SIT) 2. Vibrational Analysis of Ab Initio Potential Energy Surfaces for Formaldehyde Using a Perturbation Formalism Including Anharmonicity and Coriolis Effects, Matthew J. Benning 1983. (SIT) 3. Ab Initio Calculations Including Relativistic Effects for the Systems Ag2, Au2, Cd2, Hg2 and AgAu and Their Positive Ions, Richard B. Ross,1984. (SIT) 4. Ab Initio Vibrational Transition Dipole Moment and Intensity Analysis of Water and Formaldehyde, Hsiuchin C. Hsieh, 1986. (SIT) 5. Ab Initio Calculations on Small Beryllium Clusters, Maria M. Marino, 1986. (SIT) 6. Calculation of Spectroscopic Constants from Ab Initio Potential Energy Surfaces: Applications to Formaldehyde and Ammonia, Leonard O. Hargiss, 1986. (SIT) 7. Ab Initio Studies of the Li2O Molecule and a Cs11O3 Cluster, Ping Wang, 1990. (SIT) 8. Investigations Into the Stereochemical Selectivity of the bis Azetidinone Ring Formation, John F. Womelsdorf, 1990. (SIT) 9. Inverse Gas Chromatographic and Ab Initio Electronic Structure Studies of Catalyzed Ethylene Epoxidation, Shiow-Huey Su, 1990. (SIT)

10. An ab initio quantum chemical study of cyclic carbon clusters C8 and C10 and their dianionic forms encapsulating a platinum atom, Douglas M. Dee, 2012. (UTSA) 11. Spin-Orbit Configuration Interaction Study of PbO, Gerardo A. Ramirez, 2013. (UTSA) 12. Relativistic Ab Initio Calculations of the Electronic Spectra of Group 28 Cations”, Jacob Belmares, in progress. (UTSA)

B.S. Theses 1. The Design and Implementation of Computer Algorithms for Contour Plotting, Michael J. Aramini, 1980. (SIT) 2. Ab Initio Calculations of D-Cycloserine Derivatives: Correlations Between Structure and Activity, Samuel H. Tersigni, 1982. (SIT) 3. Ab Initio Calculations of Electronic Spectra for Astrophysical Models of Inside Carbon Clusters, Timothy Paglione, B.S., 1990. (SIT) 4. Application of Quantum Mechanical Perturbation Theory to Molecular Vibrational-Rotational Analysis, Magdalena M. Dudas, 1991. (SIT) 5. Symbolic Derivation of High-Order Rayleigh-Schroedinger Perturbation Energies Using Computer Algebra: Application to Vibratonal-Rotational Analysis of Diatomic Molecules, John M. Herbert, 1997. (Kansas State University and Argonne National Laboratory) 6. Relativistic Quantum Mechanical Calculations on Alkali Atoms and Dimers from Cesium to Ununennium, Chukwunonso Arinze, 2015.

Ph. D. Special Research Problem Reports 1. Semi-Classical Formulation of Relativistic Two-Electron Atoms, Makoto Sawamura,1986. (SIT) 2. Ab Initio Calculations on a Bi6I18 Semiconductor Cluster, Maria M. Marino, 1987. (SIT) 3. Full Spin-Orbit Configuration Interaction Calculations on Electronic Calculations on Electronic States of + Li2Be and Li2Be , Mustafa Akbulut, 1992. (SIT)

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M.S. Special Research Problem Reports 1. Changes in MOMINT Program to Allow for Correct Calculation of Second- and Third-Order Moments, Joseph. P. Clark, Special Problem Report (M.S.), 1983. (SIT) 2. Numerical MCSCF-CI Calculations of the Ground State Potential Energy Curve of N2, Chen-Wen Huang, Special Problem Report (M.S.), 1985. (SIT) 3. Vibrational Analysis of Ab Initio Potential Energy Surfaces for the Peroxide Cation, Susan Kraft, Special Problem Report (M.S.), 1986. (SIT) 4. The Structure-Function Relationship of Several Dihydrofolate Reductase Substrates, Marie E. Puccio, Special Problem Report (M.S.), 1990. (SIT) 5. Installation and Operation of Scanning Tunneling Microscope, Sonande A. Shah, Special Problem Report, 1993. (SIT) 6. Ab Initio Electronic Structure of Carbon Clusters, Douglas Dee, Special Problem Report, 2010. (UTSA) 7. Ab Initio Calculations of the Electronic Structure and Spectrum of Tetrachloro-oxo-osmium Using the Spin-Orbit Configuration Interaction Method, Felizsa Sunga, Special Problem Report, 2019. (UTSA)

B.S. Special Research Problem Reports (UTSA) 1. Quantum mechanical studies of geometric, electronic and vibrational/rotational properties of clusters of gold atoms, Jordan S. Ritter, 2008. 2. Electronic Structure of Alkali Atoms, Candice N. Stevens, 2009. 3. Vibrational-Rotational Analysis of the Formic Acid Potential Energy Surface, Jonathan D. Cunningham, 2010. 3- 4. Using Computational Chemistry Techniques to Study the Electronic Structure Calculations of Ru(IV)Cl5O 3- and Os(IV)Cl5O Complexes by Using a Spin-Orbit Configuration Interaction Method, Melissa Rios, 2012- 13. 5. SOCI Calculations of the Electronic Spectra of Ru and Os, Mary Degise, 2013. 6. Ab Initio Quantum Chemical Calcultion on Small Molecules, Anjana Singh, 2013-14. 7. Electronic Spectrum of Cs Using Ab Iniditio Quantum Chemical Methods, Nkese Edem, 2013-14. 8. Calculation of the Infrared Spectrum of HIO, Erina Nagata, 2014. 9. Vibrational Analysis of Molecular Potential Energy Surfaces Using Perturbation Theory with Symbolic Mathematics, Michael Trevino, 2014-15. 10. Computational Chemistry Study of DNA Base-Pair Hydrogen Bonding, Weston Fath, 2014-15. 11. Relativistic Quantum Mechanical Calculations on Alkali Atoms and Dimers from Cesium to Ununennium, Chukwunonso Arinze, 2014. + 12. Ab Initio Calculation of the Vibrational Spectrum of Cs3 ", Nkese Edem, 2015. 13. "Convert Fortran code vibrational analysis to C++", Robert Brothers, 2015. 14. Computational Chemistry Study of OsCl-3, Miguel Soto, 2015. 15. Molecular Vibrational Analysis Using Computational Chemistry Codes, Julia Rendon, 2016. 16. Vibrational analysis of ammonia.", Rachael Falekulo, 2017. 17. Dirac-Fock Calculations of atomic properties for Z=11, Azahareni Guerra, 2016. 18. Ab initio study of ", Justo Garza, 2016.

19 -3 19. Ab initio study of OsOCl5 , Cody Bone, 2016.

20. The dipole moments, equilibrium geometries and frequencies and of the PbO2 and FlO2 molecules, Maria Stephens, 2017. 21. Calculations of the Electronic Structure of Ozone", James Lingsch, 2017. 22. Spin-Orbit Splitting Calculations of Group 7 Elements, Eduardo Ramos, 2018. 23. Effects of Relativity in Determining Chemical and Structural Properties of Tennessine, Maria Gabrielle Andres, 2018.

Postdoctoral Associates 1. John H. Yates (SIT) 2. Sanjukta Gayen (SIT) 3. Tayebeh Atashroo (SIT) 4. Michael Seth (SIT) 5. Bahman Roostaei (UTSA)

Service Activities Administrative Positions Chair, Department of Chemistry, University of Texas at San Antonio, 2005-6 Chair, Department of Chemistry and Chemical Biology, Stevens Institute of Technology, 1998-9 Senior Program Manager, Office of Advanced Scientific Computing Research, U. S. Department of Energy, 1993-1996 Program Director, National Science Foundation, EHR-REC, 2001-2004 Program Director, National Science Foundation, MPS-CHE, 2004-2005 Program Director, National Science Foundation, MPS-CHE, 2018-2020

Institutional Committees Academic Standards Committee – Stevens Institute of Technology Committee on Committees – Stevens Institute of Technology Honor System Advisory Council – Stevens Institute of Technology Committee for the Revision of the Undergraduate Science Curriculum – Stevens Institute of Technology Faculty Promotions and Tenure Committee – Stevens Institute of Technology Davis Research Award Committee – Stevens Institute of Technology Computer Planning Committee (chair) – Stevens Institute of Technology Committee on Academic Computing (CAC) – Stevens Institute of Technology Research Subcommittee of the CAC – Stevens Institute of Technology Committee for the Establishment of the Newark Remote Access Center to the John von Neumann Supercomputer Center (Joint committee with New Jersey Institute of Technology and University of Medicine and Dentistry of New Jersey) – Stevens Institute of Technology

20 Chemistry & Chemical Engineering Department Head Search Committee – Stevens Institute of Technology Physics and Engineering Physics Department Head Search Committee – Stevens Institute of Technology Faculty Council – Stevens Institute of Technology Engineering Curriculum Revision Subcommittee on Science Courses – Stevens Institute of Technology Dean of the College of Sciences Search Committee – UTSA (2005) Physics Department Chair Search Committee – Stevens Institute of Technology Graduate Council –UTSA (2006-2009)

College Committees College Faculty Review Advisory Committee – UTSA (2007-2009)

Departmental Committees Graduate Admissions Committee (Chairman) – Stevens Institute of Technology Physical Chemistry Preliminary Examination Committee (Chairman) – Stevens Institute of Technology Ph.D. Qualifying Examination Committee – Stevens Institute of Technology Chemistry Seminars - Coordinator – Stevens Institute of Technology Wasserman Invited Lectures in Chemistry Committee (Chairman) – Stevens Institute of Technology Committee on Departmental Strategic Planning – Stevens Institute of Technology Undergraduate Programs Committee UTSA Undergraduate Curriculums Committee – UTSA Chemical Education Faculty Search Committee (chair) – UTSA Department Faculty Review Advisory Committee –UTSA Doctoral Thesis Committees Master's Thesis and Special Report Committees

Professional Service - Grant Proposal Reviewer National Science Foundation U. S. Department of Energy Research Corporation American Chemical Society, Petroleum Research Fund Marsden Fund, Royal Society of New Zealand Environmental Molecular Science Laboratory, Pacific Northwest National Laboratory

Professional Service – Journal Referee (shortened list) Journal of Chemical Physics Journal of the American Chemical Society Journal of Physical Chemistry Computational and Theoretical Chemistry

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Professional Service – Professional Organizations American Chemical Society American Physical Society Sigma Xi American Association for the Advancement of Science

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