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Walter C. Ermler 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 California, 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-Electron 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 Ion 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 Spin-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 Atomic Orbital 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 Group 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.
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