Schaefer, Henry - University of Georgia

研究领域

The Center for Computational Chemistry (previously known as the Center for Computational Quantum Chemistry) at the University of Georgia seeks to develop theoretical and computational methods through mathematical models for describing and understanding the movement and function of electrons in molecules and to apply the theoretical methods to significant problems of broad chemical interest. Some of the theoectical methods under development include the multiconfiguration self-consistent-field (MCSCF), configuration interaction, coupled-cluster and Brueckner methods, and associated analytic gradient techniques. Additional theoretical work involves density-function theory, the evaluation of electron repulsion integrals, and the devlopment of methods with explicit dependence interelectronic coordinates. Currently applications to several areas of chemistry are of special concern: the potential energy hypersurfaces that govern elementary gas phase chemical reactions, including systems pertinent to combustion fundamental problems in physical organic chemistry involving, for example, carbenes and other biradical species and systems such as the [n] paracyclophanes and [10] annulene organosilicon chemistry, specifically the prediction and understanding of the properties of silicon analogs of both common and unknown hydrocarbon compounds hydrogen bonding in systems as complicated as the adenosine-thymidene nucleoside pair the study of molecular and ion clusters pertinent to atmospheric chemistry metal-metal bonds in organometallic chemistry the systematic examination of molecular electron affinities quantum mechanical modeling of chemical vapor deposition (CVD) for systems such as gallium nitride.

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Wiens, A. E., Copan, A. V., Rossomme, E. C., Aroeira, G. J. R., Bernstein, O. M., Agarwal, J., & Schaefer, H. F. (2018). Reinterpreting the infrared spectrum of H + HCN: Methylene amidogen radical and its coproducts.. J Chem Phys, 148(1), 014305. doi:10.1063/1.5004984 Sun, Z., Moore, K. B., Hill, J. G., Peterson, K. A., Schaefer, H. F., & Hoffmann, R. (2018). Alkali-Metal Trihalides: M+X3-Ion Pair or MX-X2Complex?. J Phys Chem B. doi:10.1021/acs.jpcb.7b10005 Hickox, H. P., Wang, Y., Luedecke, K. M., Xie, Y., Wei, P., Carrillo, D., . . . Robinson, G. H. (2017). 1,3,2-Diazaborole-derived carbene complexes of boron.. Dalton Trans, 47(1), 41-44. doi:10.1039/c7dt04079b Jiang, H., Sun, T. -Y., Wang, X., Xie, Y., Zhang, X., Wu, Y. -D., & Schaefer, H. F. (2017). A Twist of the Twist Mechanism, 2-Iodoxybenzoic Acid (IBX)-Mediated Oxidation of Alcohol Revisited: Theory and Experiment.. Org Lett, 19(24), 6502-6505. doi:10.1021/acs.orglett.7b03167 Tang, M., Chen, X. -R., Sun, Z., Xie, Y., & Schaefer, H. F. (2017). The Hydrogen Abstraction Reaction H 2 S + OH → H 2 O + SH: Convergent Quantum Mechanical Predictions. The Journal of Physical Chemistry A. doi:10.1021/acs.jpca.7b09563 Rong, D., Gong, S., Wang, C., Luo, Q., Li, Q. -S., Xie, Y., . . . Schaefer, H. F. (2017). Binuclear Cyclopentadienylmetal Methylene Sulfur Dioxide Complexes of Rhodium and Iridium Related to a Photochromic Metal Dithionite Complex.. Inorg Chem, 56(23), 14486-14493. doi:10.1021/acs.inorgchem.7b02064 Galabov, B., Nikolova, V., Cheshmedzhieva, D., Hadjieva, B., & Schaefer, H. F. (2018). Hyperconjugative effects in π-hydrogen bonding: Theory and experiment.. J Comput Chem, 39(10), 527-534. doi:10.1002/jcc.25088 Wang, Y., Hickox, H. P., Xie, Y., Wei, P., Schaefer, H. F., & Robinson, G. H. (2017). Facile Conversion of Bis-Silylene to Cyclic Silylene Isomers: Unexpected C–N and C–H Bond Cleavage. Journal of the American Chemical Society. doi:10.1021/jacs.7b10325 Sun, Z., Moore, K. B., & Schaefer, H. F. (2017). Communication: The Al + CO 2 → AlO + CO reaction: Experiment vs. theory. The Journal of Chemical Physics, 147(17), 171101. doi:10.1063/1.5007874 Li, J., Li, G., Xie, Y., King, R. B., & Schaefer, H. F. (2017). Enhanced Relative Stability of Metallabenzenes versus Metallocenes upon Ring Perfluorination: Nickel, Palladium, and Platinum Systems. European Journal of Inorganic Chemistry, 2017(40), 4714-4721. doi:10.1002/ejic.201700810 Moore, K. B., Sadeghian, K., Sherrill, C. D., Ochsenfeld, C., & Schaefer, H. F. (2017). C–H···O Hydrogen Bonding. The Prototypical Methane-Formaldehyde System: A Critical Assessment. Journal of Chemical Theory and Computation. doi:10.1021/acs.jctc.7b00753 Estep, M. L., Morgan, W. J., Winkles, A. T., Abbott, A. S., Villegas-Escobar, N., Mullinax, J. W., . . . Schaefer, H. F. (2017). Radicals derived from acetaldehyde and vinyl alcohol. Phys. Chem. Chem. Phys., 19(40), 27275-27287. doi:10.1039/C7CP04671E Murphy, K. V., III, S. H. F., & Agarwal, J. (2017). Phosgene at the complete basis set limit of CCSDT(Q): Molecular structure and rovibrational analysis. CHEMICAL PHYSICS LETTERS, 683, 12-17. doi:10.1016/j.cplett.2017.03.028 Estep, M. L., & Schaefer, H. F. (2017). Correction: The methylsulfinyl radical CH 3 SO examined. Phys. Chem. Chem. Phys., 19(35), 24369. doi:10.1039/C7CP90197F Li, L., Lei, M., Xie, Y., Schaefer, H. F., Chen, B., & Hoffmann, R. (2017). Stabilizing a different cyclooctatetraene stereoisomer. Proceedings of the National Academy of Sciences, 114(37), 9803-9808. doi:10.1073/pnas.1709586114 Maradzike, E., Gidofalvi, G., Turney, J. M., Schaefer, H. F., & DePrince, A. E. (2017). Analytic Energy Gradients for Variational Two-Electron Reduced-Density-Matrix-Driven Complete Active Space Self-Consistent Field Theory. Journal of Chemical Theory and Computation, 13(9), 4113-4122. doi:10.1021/acs.jctc.7b00366 Pandey, S. K., Manogaran, D., Manogaran, S., & Schaefer, H. F. (2017). Quantification of Hydrogen Bond Strength Based on Interaction Coordinates: A New Approach. The Journal of Physical Chemistry A, 121(32), 6090-6103. doi:10.1021/acs.jpca.7b04752 Li, J., Li, G., Xie, Y., King, R. B., & III, S. H. F. (2017). Structures of dimetallocenes M-2(C5H5)(2) (M = Zn, Cu, Ni, Co, Fe) and their perfluorinated derivatives. NEW JOURNAL OF CHEMISTRY, 41(13), 5924-5933. doi:10.1039/c7nj01105a Gao, A., Li, G., Peng, B., Xie, Y., & Schaefer, H. F. (2017). The water dimer reaction OH + (H 2 O) 2 → (H 2 O)–OH + H 2 O. Phys. Chem. Chem. Phys., 19(28), 18279-18287. doi:10.1039/C7CP03233A Launder, A. M., Turney, J. M., Agarwal, J., & III, S. H. F. (2017). Ethylperoxy radical: approaching spectroscopic accuracy via coupled-cluster theory. PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 19(24), 15715-15723. doi:10.1039/c7cp02795h