Publications

Baranczak, A., Liu, Y., Connelly, S., Han Du, W.-G., Greiner, E.R., Genereux, J.C., Wiseman, R.L., Eisele, Y.S., Bradbury, N.C., Dong, J., Noodleman, L., Sharpless K.B., Wilson, I.A., Encalada, S.E., Kelly, J.W. A Fluorogenic Aryl Fluorosulfate for Intraorganellar Transthyretin Imaging in Living Cells and in Caenorhabditis elegans. J. Am. Chem. Soc. 137(23):7404-7414, 2015.

Han Du, W.-G., Noodleman, L. Broken Symmetry DFT Calculations/Analysis for Oxidized and Reduced Dinuclear Center in Cytochrome c Oxidase: Relating Structures, Protonation States, Energies, and Mössbauer Properties in ba3 Thermus thermophilus. Inorg Chem. 54(15):7272-7290, 2015.

Blachly, P.G., Sandala, G.M., Giammona D. A., Bashford, D., McCammon, J. A., Noodleman, L. Broken-Symmetry DFT Computations for the Reaction Pathway of IspH, an Iron–Sulfur Enzyme in Pathogenic Bacteria. Inorg Chem. 54(13):6439-61, 2015.

Blachly, P.G., Sandala, G.M., Giammona D. A., Liu, t., Bashford, D., McCammon, J. A., Noodleman, L. Use of Broken-Symmetry Density Functional Theory to Characterize the IspH Oxidized State: Implications for IspH Mechanism and Inhibition. J. Chem. Theory Comput. 10, 3871-3884, 2014.

Noodleman, L., Han Du, W.-G, Fee., J.A., Gotz, A.W., Walker, R.C.  Linking Chemical Electron-Proton Transfer to Proton Pumping in cytochrome c Oxidase:  Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron-Copper Dinuclear Complex.  Inorg. Chem. 53, 6458-6472, 2014.

Han Du, W.-G., Noodleman, L. Density Functional Study for the Bridged Dinuclear Center Based on a High-Resolution X-ray Crystal Structure of ba(3) Cytochrome c oxidase from Thermus Thermophilus. Inorg. Chem. 52, 14072-14088, 2013.

Luber, S., Leung, S., Herrmann, C., Han Du, W.-G., Noodleman, L., Batista, V.S. EXAFS simulation refinement based on broken-symmetry DFT geometries for the Mn(IV)-Fe(III) center of class I RNR from Chlamydia trachomatis. Dalton Transactions 43, 576-583, 2013.

Sandala, G.M., Hopmann, K.H., Ghosh, A., Noodleman, L. Calibration of DFT Functionals for the Prediction of 57Fe Mossbauer Spectral Parameters in Iron-Nitrosyl and Iron-Sulfur Complexes: Accurate Geometries Prove Essential. Journal of Chemical Theory and Computation 7, 3232-3247, 2011.

Han, W.-G., Sandala, G.M., Giammona, D.A., Bashford, D., Noodleman, L. Mossbauer Properties of the Diferric Cluster and the Differential Iron(II)-Binding Affinity of the Iron Sites in Protein R2 of Class Ia Escherichia coli Ribonucleotide Reductase: A DFT/Electrostatics Study. Dalton Transactions 40, 11164-11175, 2011.

Bhave, D., Han, W.-G., Pazicni, S., Penner-Hahn, J., Carroll, K., Noodleman, L. A Geometric and Electrostatic Study of the [4Fe-4S] Cluster of Adenosine-5’-Phosphosulfate Reductase from Broken Symmetry Density Functional Calculations and Extended X-ray Absorption Fine Structure Spectroscopy. Inorg. Chem. 50, 6610-6625, 2011. [Part of Ph.D. Thesis, Devayani Bhave, University of Michigan, Department of Chemistry]

Han, W.-G., Noodleman, L. DFT Calculations for Intermediate and Active States of the Diiron Center with a Tryptophan or Tyrosine Radical in Escherichia Coli Ribonucleotide Reductase. Inorg. Chem. 50, 2302-2320, 2011.

Sandala, G.M., Noodleman, L. Modeling the MoFe Nitrogenase System with Broken Symmetry Density Functional Theory in Nitrogen Fixation, Methods in Molecular Biology 766, edited by M.W. Ribbe, Humana Press (Springer Science+ Business Media, LLC), New Yor k, NY, USA, 2011, Chapter 19, pp.293-312.

Hopmann, K.H., Noodleman, L., Ghosh, A. Spin Coupling in Roussin’s Red and Black Salts. Chem. Eur. J. 16, 10397-10408, 2010.

Han, W.-G., Giammona, D.A., Bashford, D., Noodleman, L. Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy for the Mn-Fe Active Site of Chlamydia trachomatis Ribonucleotide Reductase in Four Oxidation States. Inorg. Chem. 49, 7266-7281, 2010.

Han, W.-G., Noodleman, L. Quantum Cluster size and solvent polarity effects on the geometries and Mossbauer properties of the active site model for ribonucleotide reductase intermediate X: a density functional theory study. Theor. Chem. Acc. 125, 305-317,2010.

Hopmann, K.H., Ghosh, A., Noodleman, L. Density Functional Theory Calculations on Mossbauer Parameters of Nonheme Iron Nitrosyls Inorg. Chem. 48, 9155-9165, 2009. (Errata, Inorg. Chem. 50, 4221, 2011.)

Han, W.-G., Noodleman, L. DFT calculations of comparative energetics and ENDOR/Mossbauer proper ties for two protonation states of the iron dimer cluster of ribonucleotide reductase intermediate X. Dalton Transactions 6045-6057, 2009.

Noodleman, L., Case, D.A. Broken Symmetry States of Iron Sulfur Clusters, in Computational Inorganic and Bioinorganic Chemistry, edited by E.I. Solomon, R.A. Scott, and R.B. King, (Encyclopedia of Inorganic Chemistry Book Series) John Wiley and Sons, Ltd., Chichester, UK, pp.213-228, 2009.

Noodleman, L., Pique, M.P., Roberts, V.A. Properties and Functions of Iron-Sulfur Clusters. Wiley Encyclopedia of Chemical Biology, John Wiley and Sons, electronic version doi:10.1002/9780470048672.wecb706, 2008.

Fee, J.A., Case, D.A., Noodleman, L. Toward a Chemical Mechanism of Proton Pumping by the Btype Cytochrome c Oxidases: Application of Density Functional Theory to Cytochrome ba3 of Ther mus Thermophilus. J. Am. Chem. Soc. 130, 15002-15021, 2008.

Pelmenschikov, V., Case, D.A., Noodleman, L. Ligand-bound S=1/2 FeMo-cofactor of nitrogenase: Hyperfine interaction analysis and implication for the central ligand X identity. Inorg. Chem. 47, 6162-6172, 2008.

Han, W.-G., Noodleman, L. Structural Model Studies for the Peroxo Intermediate P and the Reaction Pathway from P->Q of Methane Monooxygenase Using Broken-Symmetry Density Functional Calculations. Inorg. Chem. 47, 2975-2986, 2008.

Han, W.-G., Noodleman, L. Structural model studies for the high-valent intermediate Q of methane monooxygenase from broken-symmetry density functional calculations. Inorganica Chimica Acta 361, 973-986, 2008.

Lukoyanov, D., Pelmenschikov, V., Maeser, N., Laryukhin, M., Yang, T.C., Noodleman, L., Dean, D.R., Case, D.A., Seefeldt, L.C., Hoffman, B.M., Testing if the Interstitial Atom, X, of the Nitrogenase Molybdenum-Iron Cofactor is N or C: ENDOR, ESEEM, and DFT Studies of the S=3/2 Resting State in Multiple Environments. Inorg. Chem. 46, 11437-11449, 2007.

Toutchkine, A., Han, W.-G., Ullmann, M., Liu, T., Bashford, D., Noodleman, L., Hahn, K.M. Experimental and DFT Studies: Novel Str uctural Modifications Greatly Enhance the Solvent Sensitivity of Live Cell Imaging Dyes. J. Phys. Chem. A 111, 10849-10860, 2007.

Han, W.-G., Liu, T., Lovell, T., Noodleman, L. A DFT Study of Fe(IV) d-d Optical Transitions in Active Site Models of Class I Ribonucleotide Reductase Intermediate X with Ver tical Self-Consistent Reaction Field Methods. Inorg. Chem. 45, 8533-8542, 2006.

Noodleman, L., Han, W.-G. Structure, Redox, pKa, Spin. A Golden Tetrad for Understanding Metalloenzyme Energetics and Reaction Pathways. J. Biol. Inorg. Chem. 11, 674-694, 2006.

Han, W.-G., Liu, T., Lovell, T., Noodleman, L. DFT Calculations of 57Fe Mossbauer Isomer Shifts and Quadrupole Splittings for Iron Complexes in Polar Dielectric Media: Applications to Methane Monooxygenase and Ribonucleotide Reductase. J. Comput. Chem. 27, 1292-1306, 2006.

Han, W.-G., Liu, T., Lovell, T., Noodleman, L. Seven Clues to the Origin and Structure of Class-I Ribonucleotide Reductase Intermediate X. J. Inorg. Biochem. 100, 771-779, 2006.

Han, W.-G., Liu, T., Lovell, T., Noodleman, L. The Active Site Structure of Class-I Ribonucleotide Reductase Intermediate X: A Density Functional Theory Analysis of Structure, Energetics, and Spectroscopy. J. Am. Chem. Soc.127, 15778-15790, 2005.

Himo, F., Lovell, T., Hilgraf, R., Rostovstsev, V.V., Noodleman, L., Sharpless, K.B., Fokin, V.V. Copper(I)-Catalyzed Synthesis of Azoles. DFT Study Predicts Unprecedented Reactivity and Intermediates. J. Am. Chem. Soc. 127, 210-216, 2005.

Dickerson, T.J., Lovell, T., Meijler, M.M., Noodleman, L., Janda, K.D. Nornicotine-Catalyzed Aqueous Aldol Reactions: Synthetic and Theoretical Investigations into the Origins of Catalysis. J. Org. Chem. 69, 6603-6609, 2004. [Par t of Ph.D. Thesis, Tobin J. Dickerson, The Scripps Research Institute, Depar tment of Chemistry]

Asthagiri, D., Liu, T., Noodleman, L., Van Etten, R.L., Bashford, D. On the role of the conserved aspartate in the hydrolysis of the phosphocysteine intermediate of the low molecular weight tyrosine phosphatase. J. Am. Chem. Soc. 126, 12677-12684, 2004.

Sinnecker, S., Neese, F., Noodleman, L., Lubitz, W. Calculating the Electron Paramagnetic Resonance Parameters of Exchange Coupled Transition Metal Complexes Using Broken Symmetry Density Functional Theory: Application to a MnIII/MnIV Model Compound. J. Am. Chem. Soc. 126, 2613-2622, 2004.

Han, W.-G., Lovell, T., Liu, T., Noodleman, L. Density Functional Study of a mu-1,1 Carboxylate Bridged Fe(III)-O-Fe(IV) Model Complex, 2. Comparison with Ribonucleotide Reductase Intermediate X. Inorg. Chem. 43, 613-621, 2004.

Noodleman, L., Lovell, T., Han, W.-G., Li, J., Himo, F. Quantum Chemical Studies of Intermediates and Reaction Pathways in Selected Enzymes and Catalytic Synthetic Systems. Chem. Rev. 104, 459-508, 2004.

Liu, T., Han,W.-G., Himo, F., Ullmann, G.M., Bashford, D., Toutchkine, A., Hahn, K., Noodleman, L. Density Functional Vertical Self-Consistent Reaction Field Theory for Solvatochromism Studies of Solvent Sensitive Dyes. J. Phys. Chem. A 108, 3545-3555, 2004.

Noodleman, L., Lovell, T., Han, W.-G., Liu, T., Torres, R.A., Himo, F. Density Functional Theory in the Series: Comprehensive Coordination Chemistry II, From Biology to Nanotechnology, Ser ies Editors, J.A. McCleverty and T.J. Meyer, Vol.2, Fundamentals, Edited by A.B. Lever (Elsevier), pp. 491-510, 2003.

Han,W.-G., Liu, T., Himo, F., Toutchkine, A., Bashford, D., Hahn, K., Noodleman, L. A Theoretical Study of the UV/Visible Absorption and Emission Solvatochromic Properties of Solvent Sensitive Dyes. ChemPhysChem 4, 1084-1094, 2003.

Salsbury, F.R., Jr., Han, W.-G., Noodleman, L., Brooks, C.L., III Temperature-dependent behavior of protein-chromophore interactions: a theoretical study of a blue fluorescent antibody. ChemPhysChem 4, 848-855, 2003.

Liu, T., Lovell, T., Han, W.-G., Noodleman, L. DFT Calculation of Isomer Shifts and Quadrupole Splitting Parameters in Synthetic Iron-oxo Complexes: Applications to Methane Monooxygenase and Ribonucleotide Reductase. Inorg. Chem. 42, 5244-5251, 2003. (Errata, Inorg. Chem. 43, 6858, 2004)

Torres, R.A., Himo, F., Bruice, T.C., Noodleman, L., Lovell, T. Theoretical Examination of Mg2+ -Mediated Hydrolysis of a Phosphodiester Linkage as Proposed for the Hammerhead Ribozyme.  J. Am. Chem. Soc. 125, 9861-9867, 2003.

Lovell, T., Liu, T., Case, D.A., Noodleman, L. Structural, Spectroscopic and Redox Consequences of a Central Ligand in the FeMoco of Nitrogenase: A Density Functional Theoretical Study.  J. Am. Chem. Soc. 125, 8377-8383, 2003.

Himo, F., Demko, Z.P., Noodleman, L. Density Functional Study of the Intramolecular [2+3] Cycloaddition of Azide to Nitriles. J. Org. Chem. 68, 9076-9080, 2003. [Par t of Ph.D. Thesis, Zachar y P. Demko, Chemistr y, The Scripps Research Institute]

Himo, F., Demko, Z.P., Noodleman, L., Sharpless, K.B. Why is Tetrazole Formation by Addition of Azide to Organic Nitriles Catalyzed by Zinc(II) Salts? J. Am. Chem. Soc. 125, 9983-9987, 2003. [Par t of Ph.D. Thesis, Zachar y P. Demko, Chemistr y, The Scripps Research Institute]

Thompson, M.J., Bashford, D., Noodleman, L., Getzoff, E.D. Photoisomerization and Proton Transfer in Yellow Photoactive Protein. J. Am. Chem. Soc.125, 8186-8194, 2003. [Par t of Ph.D. Thesis, Michael J. Thompson, MCSC Graduate Program, The Scripps Research Institute]

Cheng, R.-J., Chen, P.-Y., Lovell, T., Liu, T., Noodleman, L., Case, D.A. Symmetry and Bonding in Metalloporphyrins. A Modern Implementation for the Bonding Analyses of Five- and Six- Coordinate High-Spin Iron(III)-Porphyr in Complexes through Density Functional Calculation and NMR Spectroscopy. J. Am. Chem. Soc. 125, 6774-6783, 2003.

Han, W.-G., Lovell, T., Liu, T., Noodleman, L. A Density Functional Evaluation of an Fe(III)-Fe(IV) Model Diiron Cluster: Comparisons with Ribonucleotide Reductase Intermediate X Inorg. Chem. 42, 2751-2758, 2003.

Fee, J.A., Castagnetto, J.M., Case, D.A., Noodleman, L., Stout, C.D., Torres, R.A. The circumsphere as a tool to assess distortion in [4Fe-4S] atom clusters. J. Biol. Inorg. Chem. 8, 519-526, 2003.

Torres, R.A., Lovell, T., Noodleman, L., Case, D.A. Density Functional and Reduction Potential Calculations of Fe4S4 Clusters. J. Am. Chem. Soc. 125, 1923-1936, 2003.

Lovell, T., Himo, F., Han, W.-G., Noodleman, L. Density Functional Methods Applied to Metalloenzymes Coor. Chem. Rev. 238-239, 211-232, 2003.

Lovell, T., Torres, R., Han, W.-G., Liu, T., Case, D.A., Noodleman, L. Metal Substitution in the Active Site of Nitrogenase MFe7S9 (M = Mo4+,V3+,Fe3+).  Inorg. Chem. 41, 5744-5753, 2002.

Asthagiri, D., Dillet, V., Liu, T., Noodleman, L., Van Etten, R.L., Bashford, D. Density Functional study of the mechanism of a Tyrosine Phosphatase: I. Intermediate formation. J. Am. Chem. Soc. 124, 10225-10235, 2002.

Himo, F., Noodleman, L., Blomberg, M.R.A., Siegbahn, P.E.M. Relative Acidities of Ortho-Substituted Phenols, as Models for Modified Tyrosines in Proteins. J. Phys. Chem. A 106, 8757-8761, 2002.

Himo, F., Demko, Z.P., Noodleman, L., Sharpless, K.B. Mechanisms of Tetrazole Formation by Addition of Azide to Nitriles. J. Am. Chem. Soc. 124, 12210-12216, 2002. [Par t of Ph.D. Thesis, Zachar y P. Demko, Chemistr y, The Scripps Research Institute]

Noodleman, L., Lovell, T., Liu, T., Himo, F., Torres, R.A. Insights into properties and energetics of iron-sulfur proteins from simple clusters to nitrogenase. Curr. Opinion Chem. Biology 6, 259-273, 2002.

Lovell, T., Li, J., Case, D.A., Noodleman, L. FeMo Cofactor of Nitrogenase: Energetics and Local Interactions in the Protein Environment, J. Biol. Inorg. Chem. 7, 735-749, 2002.

Lovell, T., Li, J., Case, D.A., Noodleman, L. Binding Modes for the First Coupled Electron and Proton Addition to FeMoco of Nitrogenase. J. Am. Chem. Soc. 124, 4546-4547, 2002.

Han, W.G., Lovell T., Noodleman, L. Coupled Redox Potentials in Manganese and Iron Superoxide Dismutases from Reaction Kinetics and Density Functional/Electrostatics Calculations, Inorg. Chem. 41, 205-218, 2002.

Lovell, T., Han, W.G., Liu, T., Noodleman, L. A Structural Model for the High-Valent Intermediate Q of Methane Monooxygenase from Broken Symmetry Density Functional and Electrostatics Calculations. J. Am. Chem. Soc., 2002, 124, 5890-5894.

Lovell, T., Li, J., Noodleman, L. Density Functional and Electrostatics Study of Oxidized and Reduced Ribonucleotide Reductase. Comparisons with Methane Monooxygenase. J. Biol. Inorg. Chem.7, 799-809, 2002.

Ullmann, G.M., Noodleman, L., Case, D.A. Density Functional Calculation of pKa values and Redox Potentials in the Bovine Rieske Iron-Sulfur Protein. J. Biol. Inorg. Chem. 7, 632-639, 2002.

Han, W.G., Lovell, T., Liu, T., Noodleman, L. Density Functional Studies of the ground and Excited State Potential Energy Curves of Stilbene cis-trans-Isomerization. ChemPhysChem 3, 167-178, 2002.

Lovell, T., Li, J., Liu, T., Case, D.A., Noodleman, L. FeMo Cofactor of Nitrogenase: A density functional study of states M (N), M (OX) ,M (R), and M (I). J. Am. Chem. Soc. 123, 12392-12410, 2001.

Lovell, T., Li, J., Noodleman, L. Energetics of oxidized and reduced methane monooxygenase active site clusters in the protein environment. Inorg. Chem. 40, 5267-5278, 2001.

Lovell, T., Li, J., Noodleman, L. Density functional studies of oxidized and reduced methane monooxygenase. Optimized geometries and exchange coupling of active site clusters. Inorg. Chem. 40, 5251-5266, 2001.

Huang, H., Han, W.G., Noodleman, L., Grynszpan, F. Multiple Reactive Immunization towards the Hydrolysis of Organophosphorus Nerve Agents: Hapten Design and Synthesis. Bioorganic and Medicinal Chemistry 9, 3185-3195, 2001.

Ludwig, M.L., Ballou, D.P., and Noodleman, L. Phthalate dioxygenase reductase in "Handbook of Metalloproteins", edited by K. Wieghardt, R. Huber, T. Poulos, and A. Messerschmidt, John Wiley and Sons, Chichester, United Kingdom, Vol.1, 652-667, 2001.

Case, D.A., Noodleman, L., and Li, J. Modern Computational Approaches to Modeling Polynuclear Transition Metal Complexes, in "Metal-Ligand Interactions in Chemistry, Physics, and Biology", NATO Series, N. Russo, Ed., Kluwer Academic Publishers, Dordrecht, Netherlands, 19-47, 2000.

Li, J., Noodleman, L., Case, D.A. Electronic Structure Calculations: Density Functional Methods with Applications to Transition Metal Complexes in "Inorganic Electronic Structure and Spectroscopy, Vol.1, Methods", edited by E.I. Solomon and A.B.P. Lever, John Wiley and Sons, New York, 661-724, 1999.

Li, J., Fisher, C.L., Konecny, R.,Bashford, D., Noodleman, L. Density Functional and Electrostatic Calculations of Manganese Superoxide Dismutase Active Site Complexes in Protein Environments. Inorg. Chem. 38, 929-939, 1999.

Konecny, R., Li, J., Fisher, C.L., Dillet, V., Bashford, D., Noodleman, L. CuZn Superoxide Dismutase Geometry Optimization, Energetics, and Redox Potential Calculations by Density Functional and Electrostatics Methods. Inorg. Chem. 38, 940-950, 1999.

Li, J., Nelson, M.R., Peng, C.Y., Bashford, D., Noodleman, L. Incorporating Protein Environments in Density Functional Theory: A Self Consistent Reaction Field Calculation of Redox Potentials of [2Fe2S] Clusters in Ferredoxin and Phthalate Dioxygenase Reductase. J. Phys. Chem. A 102, 6311-6324, 1998. [Rotation Project for Melanie R. Nelson, MCSC Graduate Program, The Scr ipps Research Institute]

Li, J., Noodleman, L. Electronic Structure Calculations: Density Functional Methods for Spin Polar ization, Charge Transfer, and Solvent Effects in Transition Metal Complexes, ACS Symposium Series volume 692 "Spectroscopic Methods in Bioinorganic Chemistry" edited by E.I Solomon and K. O. Hodgson, American Chemical Society, Washington, D.C., 179-195, 1998.

Kuramochi, H., Noodleman, L., Case, D.A. Density Functional Study on the Electronic Structures of Model Peroxidase Compounds I and II. J. Am. Chem. Soc. 119, 11442-11451, 1997.

Li, J., Beroza, P., Noodleman, L., Case, D.A. Quantum Mechanical Modeling of Active Sites in Metalloproteins. Electrostatic Coupling to the Protein/Solvent Environment in "Molecular Modeling and Dynamics of Bioinorganic Systems", L. Banci and P. Comba, Editors, Kluwer Academic Press, Dordrecht, Netherlands, 279-306, 1997.

Noodleman, L., Li, J., Zhao, X.G., Richardson, W.H. Density Functional Studies of Spin Coupled Transition Metal Dimer and Tetramer Complexes in " Density Functional Methods: Applications in Chemistry and Materials Science", M. Springborg, Editor, John Wiley and Sons, New Yor k, 149-188, 1997.

Adams, D.A., Noodleman, L., Hendrickson, D.N. Density Functional Study of the Valence Tautomeric Interconversion Low-spin Co(III )(SQ)(Cat )(phen) <=> High-spin Co(II )(SQ)2(phen). Inorg. Chem. 36, 3966-3984, 1997. [Par t of Ph.D. Thesis- David M. Adams, Chemistr y, University of Califor nia, San Diego]

Zhao, X.G., Richardson, W.H., Chen, J.-L., Li, J., Noodleman, L., Tsai, H.L., Hendrickson, D.N. Density Functional Calculations of Electronic Structure, Charge Distribution, and Spin Coupling in Manganese-Oxo Dimer Complexes. Inorg. Chem. 36,1198-1217, 1997.

Richardson, W.H., Peng, C.Y., Bashford, D., Noodleman, L., Case, D.A. Incorporating Solvation Effects into Density Functional Theory: Calculation of Absolute Acidities. Int. J. Quantum Chemistry 61, 207-217, 1997.

Noodleman, L., Case, D.A., Mouesca, J.-M., Lamotte, B. Valence Electron Delocalization in Polynuclear Iron-Sulfur Clusters. J. Biol. Inorg. Chem. 1, 177-182, 1996.

Ghosh, P., Shabat, D., Kumar, S., Sinha, S.C., Gryszpan, F., Li, J., Noodleman, L., Keinan, E. Perturbing the coordination sphere of a transition metal complex with antibodies. Nature 382, 339-341, 1996.

Li,J., Fisher, C.L., Chen, J.L., Bashford, D., Noodleman, L. Calculation of Redox Potentials and pKa values of Hydrated Transition Metal Cations by a combined Density Functional and Continuum Dielectric Theory. Inorg. Chem. 35, 4694-4702, 1996.

Fisher, C.L., Chen, J.-L., Li, J., Bashford, D., Noodleman, L. Density Functional and Electrostatic Calculations for the Solvated Active Site of Human Manganese Superoxide Dismutase. J. Phys. Chem. 100, 13498-13505, 1996.

Mouesca,J.-M., L. Noodleman, D.A. Case. Density Functional Calculations of Spin Coupling in [Fe4S4]3+  clusters. Int. J. Quantum Chemistry: Quantum Biol. Symp. 22, 95-102, 1995.

Mouesca, J.-M., L. Noodleman, D.A. Case, B. Lamotte. Spin Densities and Spin Coupling in Iron-Sulfur Clusters: A New Analysis of Hyperfine Coupling Constants. Inorg. Chem., 34, 4347-4359, 1995.

Noodleman, L., C.Y. Peng, D.A. Case, J.-M. Mouesca. Orbital Interactions, Electron Delocalization, and Spin Coupling in Iron-Sulfur Clusters. Coor. Chem. Rev. 144, 199-244, 1995.

Noodleman, L., J.-L. Chen, D.A. Case, C. Gior i, G. Rius, J.-M. Mouesca, B. Lamotte: Isotropic Proton Hyperfine Coupling in High Potential [Fe4S4]3+  Models. Comparison of Calculations with Exper imental ENDOR and Paramagnetic NMR Results. In Nuclear Magnetic Resonance of Paramagnetic Macromolecules, G.N. LaMar, Ed. (Kluwer Academic, Nether lands) 1995, 339-367.

Mouesca, J.-M., J.L. Chen, L. Noodleman, D. Bashford, D.A. Case. Density Functional/Poisson-Boltzmann Calculations of Redox Potentials for Iron-Sulfur Clusters. J. Am. Chem. Soc. 116, 11898-11914, 1994.

Mouesca, J.-M., L. Noodleman, D.A. Case. Analysis of the Fe Hyperfine Coupling Constants and Spin States in Nitrogenase P-Clusters. Inorg. Chem. 33, 4819-4830, 1994.

Chen, J.L., L. Noodleman, D.A. Case, D. Bashford. Incorporating solvation effects into density functional electronic structure calculations. J. Phys. Chem. 98, 11059-11068, 199

Schmitt, E.A., L. Noodleman, E.J. Baerends, D.N. Hendrickson. LCAO Xa  Calculation of the Magnetic Exchange Interactions in a MnIVMnIII3 Cubane Complex: Relevance to the Water Oxidation center of Photosystem II. J. Am. Chem. Soc. 114, 6109-6119, 1992. [Par t of Ph.D. Thesis -Edward A. Schmitt, Chemistry, University of Illinois]

Noodleman, L., D.A. Case. Density Functional Theory of Spin Polarization and Spin Coupling in Iron Sulfur Clusters. Adv. Inorg. Chem. 38, 423-470, 1992

Grand, A., Krusic, P.J., Noodleman, L., Subra, R. Fe(CO)-4 Radical Anion: Theoretical study of the electronic structure and magnetic properties. J. Mol. Struct. (Theochem) 226:251, 1991.

Noodleman, L., Case, D.A., Baerends, E.J. Local Density Functional Approaches to Spin Coupling in Transition Metal Clusters. In: Density Functional Methods in Chemistry. Labanowski, J.K., Andzelm, J.W. (eds.). Springer-Ver lag, New Yor k, 1991, p.109.

Noodleman, L. Exchange Coupling and Resonance Delocalization in Reduced [Fe4S4]1+  and [Fe4Se4]1+ Clusters. 2. A Generalized Nonlinear Model for Spin State Energies, EPR and Hyperfine Properties. Inorg. Chem. 30:256, 1991.

Noodleman, L. Exchange Coupling and Resonance Delocalization in Reduced [Fe4S4]1+  and [Fe4Se4]1+ Clusters. 1. Basic Theory of Spin State Energies, and EPR and Hyperfine Properties. Inorg. Chem. 30:246, 1991.

Jordanov, J., Roth, E.K.H., Fries, P.H. and Noodleman, L. Magnetic Studies of the High-Potential Protein Model [Fe4S4(S - 2, 4,6 - (i - Pr )3C6H2)4]1- in the [Fe4S4]3+  Oxidized State.Inorg. Chem. 29:4288, 1990.

Noodleman, L., Case, D.A., and Sontum, S.F. Electronic Str ucture in Broken Space-and-Spin-Symmetry: Application to Fe-S proteins and Clusters. J. Chimie Physique 86:743-754, 1989.

Sontum, S.F., Noodleman, L. and Case, D.A. Spin Coupling and Electron Delocalization in Mixed Valence Iron-Sulfur Clusters. ACS Symposium Series 394, The Challenge of d and f Electrons, Salahub, D.R., Zerner, M., Eds. 366-377, 1989.

Moulis, J.M., M. Lutz, J. Gaillard, and Noodleman, L. Characterization of (4Fe-4Se)2+/3+  High-Potential Iron-Sulfur Protein from Chromatium vinosum. Biochemistr y, 27:8712-8719, 1988.

Noodleman, L. A Model for the Spin States of High Potential (Fe4S4)3+ Proteins. Inorganic Chemistry, 27:3677-3679, 1988.

Noodleman, L., Case, D.A. and Aizman, A. Broken Symmetry Analysis of Spin Coupling in Iron Sulfur Clusters. Jour nal of the American Chemical Society 110:1001-1005, 1988.

Bassingthwaigte, J.B., Noodleman, L., van der Vusse, G., Glatz, J.F.C. Modelling of Palmitate Transport in the Heart. Molecular Cellular Biochemistry 88:51-58, 1989.

Bassingthwaigte, J.B., Noodleman, L., Eakin, R.T., King, R.B. Integrated Phenomenology of Transport, Permeation and Metabolic Reactions in the Heart in "Electromechanical Activation, Metabolism, and Perfusion of the Heart- Simulation and Experimental Models" Sideman, S. and Beyar, R. eds. 1987 (Martinus Nijhoff, Dordrecht, Netherlands).

Noodleman, L., and Davidson, E.R.. Ligand spin polarization and antiferromagnetic coupling in transition metal dimers. Chemical Physics, 109:131-143, 1986.

Noodleman, L., Norman, Jr., J.G.,  Osborne, J., Aizman, A. and Case, D.A. Models for ferredoxins: Electronic structures of iron-sulfur clusters with one, two, and four iron atoms. Journal of the American Chemical Society, 107:3418-3426, 1985.

Noodleman, L. and Baerends, E.J. Electronic structure, magnetic properties, ESR, and optical spectra for 2-Fe ferredoxin models by LCAO Xa valence bond theory. Jour nal of the American Chemical Society 106:2316-2327, 1984.

Jonkers, G., de Lange, C.A., Noodleman, L. and Baerends, E.J. Broken symmetry effects in the He(I) valence photoelectron spectrum of Se(CN)2. Molecular Physics 46:609-620, 1982.

Noodleman, L., Post, D., and Baerends, E.J. Symmetry breaking and ionization from symmetry equivalent inner shells and lone pairs in Xa  theory. Chemical Physics 64:159-166, 1982.

Noodleman, L. Valence bond description of antiferromagnetic coupling in transition metal dimers. Journal of Chemical Physics 74:5737-5743, 1981.

Norman, J.G., Ryan, P.B. and Noodleman L. Electronic structure of 2-Fe ferredoxin models by Xa valence bond theory. Journal of the American Chemical Society 102:4279-4282, 1980.

Noodleman, L. and Norman, Jr., J.G. The Xa  valence bond theory of weak electronic coupling. Application to the low-lying states of Mo2Cl 4-8. Journal of Chemical Physics 70:4903-4906, 1979.

Ozin, G.A., Huber, H., McIntosh, D., Mitchell, S., Norman, Jr., J.G., and Noodleman, L. Selective naked-cluster cryophotochemistr y and SCF -Xa -SW calculations for Cu2 and Ag2. Journal of the Amer ican Chemical Society 101:3504-3511, 1979.

Noodleman, L., Westwood, N.P.C.,  and Mitchell, K.A.R. Ionization energies and electronic structure of N3P3Cl6 as determined by uv photoelectron spectroscopy and the Xa  scattered wave method. Chemical Physics Letters 58:252-258, 1978.

Noodleman, L. and Paddock, N.L. Trimethylamine, trisilylamine, and triger mylamine: a comparative study of ionization energies, charge distribution, and bonding. Inorganic Chemistry 18:354-360, 1979.

Noodleman, L., and Mitchell, D.A.R. Xa  scattered wave calculations of the electronic structures of SO2 and SO2F2. Relationship to p  bonding in the cyclic phosphazenes. Inorganic Chemistry 17:2709-2717, 1978.

Head, J.D., Mitchell, D.A.R and Noodleman, L. Local density of states calculated the with Xa scattered wave method for some clusters of silver atoms. Surface Science 69:714-720, 1977.

Banna, M.S., Frost, D.C., McDowell, C.A., Noodleman, L., and Wallbank, B. A study of the core electron binding energies of ozone by x-ray photoelectron spectroscopy and the Xa scattered wave method. Chemical Physics Letters 49:213-217, 1977.

Mitchell, K.A.R., Noodleman, L., and Paddock, N.L. Xa scattered wave calculations of the ionisation energies of N3P3F6 and N4P4F6. Chemical Physics Letters 47:265-268, 1977.

Head, J.D., Mitchell, K.A.R. and Noodleman, L. Xa scattered wave calculations for the adsorption of iodine atoms on the (111) surface of silver. Surface Science 61:661-666, 1976.

Head, J.D., Mitchell, K.A.R., Noodleman, L., and Paddock, N.L. The electronic structure of tetraphosphor us tr isulphide. Canadian Journal of Chemistry 55:669-681, 1977.

Noodleman, L: The determination of optical absorption intensities using the Xa scattered wave method. Journal of Chemical Physics 64:2343-2348, 1976.

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