Quantum mechanics of molecular systems are developed. The techniques of approximation methods are employed for molecular binding and spectroscopic transitions. Examples are taken from infrared, visible, ultraviolet, microwave, and nuclear magnetic resonance spectroscopy.
Chemical kinetics, solution theories with applications to separation processes, electrolytes, polyelectrolytes, regular solutions and phase equilibria, and laboratory practice in the measurements of physical properties and rate processes.
The elements of quantum mechanics are developed and applied to chemical systems. Valence bond theory and molecular orbital theory of small molecules; introduction to group theory for molecular symmetry; fundamental aspects of chemical bonding, and molecular spectra.
American Chemical Society, 2003-present American Association for the Advancement of Science, 2007-present Mississippi Academy of Sciences, 2009-present Society of Porphyrins and Phthalocyanines, 2009-present Society of Biological Inorganic Chemistry, 2009-present Chinese Chemical Society, 1999-2000
Liu YL, Guerra F, Wang K, Huang CC, Wang WX, Zhu W, Houlihan K, Li Z, Demeler B, Zhang Y, Nair S, Oldfield E.. (May 29, 2012). "Structure, function and inhibition of the two- and three-domain 4Fe-4S IspG proteins", Proc. Natl. Acad. Sci. U. S. A., 109 (22), 8558-8563.
Yang L, Ling Y, Zhang Y. (2011). "HNO Binding in a Heme Protein: Structures, Spectroscopic Properties, and Stabilities", J. Am. Chem. Soc., 35 (133), 13814-13817.
Wang WX, Li JK, Wang K, Huang CC, Zhang Y, Oldfield E.. (2010). "Organometallic Mechanism of Action and Inhibition of the 4Fe-4S Isoprenoid Biosynthesis Protein GcpE", Proc. Natl. Acad. Sci. U. S. A., 107 (25), 11189-93.
Wang K, Wang WX, No JH, Zhang YH, Zhang Y, Oldfield E. (2010). "Inhibition of the Fe4S4 Cluster-containing Protein IspH (LytB): EPR, Metallacycles and Mechanisms.", J. Am. Chem. Soc, 132 (19), 6719-6727 .
Ling Y, Mills C, Weber R, Yang L, Zhang Y. (2010). "NMR, IR/Raman, and Structural Properties in HNO and RNO (R = alkyl and aryl) Metalloporphyrins with Implications for the HNO-myoglobin Complex", J. Am. Chem. Soc., 132 (5), 1583-91.
Stevenson S, Ling Y, Coumbe CE, Mackey MA, Confait BS, Phillips JP, Dorn HC, Zhang Y. (2009). J. Am. Chem. Soc., 131 (49), 17780-82.
Ling Y, Zhang Y. (2009). "Mössbauer, NMR, Geometric, and Electronic Properties in S = 3/2 Iron Porphyrins", J. Am. Chem. Soc., 131 (18), 6386-8.
Zhang Y, Oldfield E.. (2008). "NMR Hyperfine Shifts in Blue Copper Proteins: a Quantum Chemical Investigation", J. Am. Chem. Soc., 130 (12), 3814-23.
Mukkamala D, Zhang Y, Oldfield E.. (2007). "A Solid State 13C NMR, Crystallographic and Quantum Chemical Investigation of Phenylalanine and Tyrosine Residues in Dipeptides and Proteins", J. Am. Chem. Soc., 129 (23), 7385-92.
Kervern G, Pintacuda G, Zhang Y, Oldfield E, Roukoss C, Kuhn E, Herdtweck E, Basset JM, Cadars S, Lesage A, Coperet C, Emsley L.. (2006). "Solid-state NMR of a paramagnetic DIAD-Fe(II) catalyst: sensitivity, resolution enhancement, and structure-based assignment", J. Am. Chem. Soc., 128 (41), 13545-52.
Mao J, Mukherjee S, Zhang Y, Cao R, Sanders JM, Song YC, Zhang YH, Meints GA, Gao YG, Mukkamala D, Hudock MP, Oldfield E.. "A Solid State NMR, Crystallographic and Computational Investigation of Bisphosphonates and Farnesyl Diphosphate Synthase-Bisphosphonate Complexes", J. Am. Chem. Soc., 128 (45), 14485-97.
Zhang Y, Sun H, Oldfield E.. "Solid-state NMR Fermi Contact and Dipolar Shifts in Organometallic Complexes and Metalloporphyrins", J. Am. Chem. Soc., 127 (11), 3652-3.
Zhang Y, Mukherjee S, Oldfield E. (2005). "67Zn NMR Chemical Shifts and Electric Field Gradients in Zinc Complexes: A Quantum Chemical Investigation", J. Am. Chem. Soc., 127 (8), 2370-1.
Cheng F, Sun H, Zhang Y, Mukkamala D, Oldfield E.. (2005). "A Solid State 13C NMR, Crystallographic and Quantum Chemical Investigation of Chemical Shifts and Hydrogen Bonding in Histidine Dipeptides", J. Am. Chem. Soc., 127 (36), 12544-54.
Zhang Y, Oldfield E.. (2004). "Cytochrome P450: An Investigation of the Mössbauer Spectra of a Reaction Intermediate and a Fe(IV)=O Model System", J. Am. Chem. Soc., 126 (14), 4470-1.
Zhang Y, Oldfield E.. (2004). "On the Mössbauer Spectra of Isopenicillin N Synthase and a Model {FeNO}7 (S=3/2) System", J. Am. Chem. Soc., 126 (31), 9494-5.
Zhang Y, Gossman W, Oldfield E.. (2003). "A Density Functional Theory Investigation of Fe-N-O Bonding in Heme Proteins and Model Systems", J. Am. Chem. Soc., 125 (52), 16387-96.
Zhang Y, Mao J, Oldfield E. (2002). "57Fe Mössbauer Isomer Shifts of Heme Protein Model Systems: Electronic Structure Calculations", J. Am. Chem. Soc., 124 (26), 7829-39.
Zhang Y, Mao J, Godbout N, Oldfield E.. (2002). "Mössbauer Quadrupole Splittings and Electronic Structure in Heme Proteins and Model Systems: A Density Functional Theory Investigation", J. Am. Chem. Soc., 124 (46), 13921-30.
Mao J, Zhang Y, Oldfield E.. (2002). "Nuclear Magnetic Resonance Hyperfine Shifts in Paramagnetic Metalloporphyrins and Metalloproteins", J. Am. Chem. Soc., 124 (46), 13911-20.
Zhang Y, Guo ZJ, You XZ. (2001). "Hydrolysis Theory for Cisplatin and Its Analogues Based on Density Functional Studies", J. Am. Chem. Soc., 123 (38), 9378-87.
