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] . Accurate Structure and Dynamics of the Metal-Site of Paramagnetic Metalloproteins from NMR Parameters Using Natural Bond Orbitals. Journal of the American Chemical Society. 2012;134:4670-4682.
. Comments on "Is It Time To Retire the Hybrid Atomic Orbital?". Journal of Chemical Education. 2012;89:570-572.
. Discovering Chemistry With Natural Bond Orbitals. Wiley; 2012.
. Natural Bond Critical Point analysis: quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding. J Comput Chem. 2012;33(30):2440-9.
. Natural bond orbital analysis: a critical overview of relationships to alternative bonding perspectives. J Comput Chem. 2012;33(30):2363-79.
. Natural bond orbital methods. Wiley Interdisciplinary Reviews: Computational Molecular Science. 2012;2:1–42.
. What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions. Molecular Physics. 2012;110:565-579.
. Hyperfine-Shifted C-13 Resonance Assignments in an Iron-Sulfur Protein with Quantum Chemical Verification: Aliphatic C-H center dot center dot center dot S 3-Center-4-Electron Interactions. Journal of the American Chemical Society. 2011;133:1310-1316.
. Natural Bond Orbitals and Lewis-like Structures of Cu Blue Proteins. In: Modeling of Molecular Properties. Modeling of Molecular Properties. Wiley; 2011.
. The Nature of the Silicon-Oxygen Bond. Organometallics. 2011;30:5815-5824.
. Classical and Geometrical Theory of Chemical and Phase Thermodynamics. John Wiley; 2009 p. 490.
. Isotope-Sensitive Degenerate [1,3]-Hydrogen Migration versus Competitive Enol-Keto Tautomerization. Chemistry-A European Journal. 2009;15:11815-11819.
. Characterization of the methoxy carbonyl radical formed via photolysis of methyl chloroformate at 193.3 nm. Journal of Physical Chemistry A. 2007;111:1762-1770.
. High bond orders in metal-metal bonding. Science. 2007;316:61-63.
. News from the Periodic Table: An Introduction to "Periodicity Symbols, Tables, and Models for Higher-Order Valency and Donor–Acceptor Kinships". Journal of Chemical Education. 2007;84:1145.
. Radical hydrogen bonding: Origin of stability of radical-molecule complexes. Journal of Chemical Physics. 2007;127.
. Valence and extra-valence orbitals in main group and transition metal bonding. Journal of Computational Chemistry. 2007;28:198-203.
. Determination of the Conformation of 2-Hydroxy- and 2-Aminobenzoic Acid Dimers Using 13C NMR and Density Functional Theory/Natural Bond Order Analysis: The Central Importance of the Carboxylic Acid Carbon. Journal of Physical Chemistry A. 2006;110:8832-8839.
. Origin of Trans-Bent Geometries in Maximally Bonded Transition Metal and Main Group Molecules. Journal of the American Chemical Society [Internet]. 2006;128:7335-7345. Available from: http://pubs.acs.org/doi/abs/10.1021/ja060992u
. Origin of trans-bent geometries in maximally bonded transition metal and main group molecules. J Am Chem Soc. 2006;128(22):7335-45.
. Resonance bonding patterns of peroxide chemistry: Cyclic three-center hyperbonding in "phosphadioxirane" intermediates. Journal of the American Chemical Society. 2006;128:11850.
. Resonance Character of Hydrogen-Bonding Interactions in Water and Other H-Bonded Species. In: Peptide Solvation and H-Bonds: Advances in Protein Chemistry. Vol. 72. Peptide Solvation and H-Bonds: Advances in Protein Chemistry. Elsevier; 2006. pp. 121-155.
. Natural Bond Orbital Analysis of Photochemical Excitation, With Illustrative Applications to Vinoxy Radical. In: Computational Methods in Organic Photochemistry: Molecular and Supramolecular Photochemistry. Computational Methods in Organic Photochemistry: Molecular and Supramolecular Photochemistry. Taylor & Francis; 2005. pp. 393-476.
. Natural J-coupling analysis: Interpretation of scalar J-couplings in terms of natural bond orbitals. Journal of the American Chemical Society. 2005;13:393-476.
. Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective. Cambridge, U.K.: Cambridge University Press,; 2005 p. 760.
. Blue-Shifted and Red-Shifted Hydrogen Bonds in Hypervalent Rare-Gas FRg−H···Y Sandwiches. The Journal of Physical Chemistry A. 2004;108:4720-4730.
. Electronic basis of improper hydrogen bonding: a subtle balance of hyperconjugation and rehybridization. J Am Chem Soc. 2003;125(19):5973-87.
. Rebuttal to the Bickelhaupt–Baerends Case for Steric Repulsion Causing the Staggered Conformation of Ethane. Angewandte Chemie International Edition. 2003;42:4188–4194.
. Collagen stability: insights from NMR spectroscopic and hybrid density functional computational investigations of the effect of electronegative substituents on prolyl ring conformations. J Am Chem Soc. 2002;124(11):2497-505.
. Collagen stability: Insights from NMR spectroscopic and hybrid density functional computational investigations of the effect of electronegative substituents on prolyl ring conformations. Journal of the American Chemical Society. 2002;124:2497-2505.
. Experimental and theoretical spin-spin coupling constants for [15N] formamide. Molecular Physics. 2002;100:2807-2814.
. Molecular Composition of Liquid Sulfur. Angewandte Chemie International Edition. 2002;41:3199–3202.
. Nuclear motion and Breit–Pauli corrections to the diamagnetism of atomic helium. The Journal of Chemical Physics. 2002;117:3243-3247.
. Quantum chemical calculations on structural models of the catalytic site of chymotrypsin: comparison of calculated results with experimental data from NMR spectroscopy. J Am Chem Soc. 2002;124(48):14373-81.
. Quantum Cluster Equilibrium Theory of Liquids: Isotopically Substituted QCE/3-21G Model Water. Z. Phys. Chem. 2002;(216):659-674.
. Trans-Hydrogen-Bond h2JNN and h1JNH Couplings in the DNA A−T Base Pair: Natural Bond Orbital Analysis. Journal of the American Chemical Society [Internet]. 2002;124:1190-1191. Available from: http://pubs.acs.org/doi/abs/10.1021/ja017169c
. Chemistry: A new twist on molecular shape. Nature (London, United Kingdom). 2001;411:539-541.
. Natural bond orbitals and extensions of localized bonding concepts. Chemistry Education: Research and Practice in Europe. 2001;2:91-104.
. NATURAL BOND ORBITALS AND EXTENSIONS OF LOCALIZED BONDING CONCEPTS. Chem. Educ. Res. Pract. [Internet]. 2001;2:91-104. Available from: http://dx.doi.org/10.1039/B1RP90011K
. Diamagnetism of helium. The Journal of Chemical Physics. 2000;113:8667-8670.
. Quantum cluster equilibrium theory of liquids: light and heavy QCE/3-21G model water. Phys. Chem. Chem. Phys. 2000;2:1613-1619.
. Chemical Bonding as a Superposition Phenomenon. Journal of Chemical Education. 1999;76:1141.
. Natural steric analysis of internal rotation barriers. International Journal of Quantum Chemistry. 1999;72:269–280.
. Origin of Methyl Internal Rotation Barriers. Accounts of Chemical Research. 1999;32:983-993.
. Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral ``Bucky-ice''. The Journal of Chemical Physics. 1999;110:508-515.
. Quantum cluster equilibrium theory of liquids: molecular clusters and thermodynamics of liquid ethanol. Molecular Physics. 1999;97:465-477.
. Ab initio and regularized force fields of haloethanes: CH[sub 3]CH[sub 2]Cl, CH[sub 3]CHCl[sub 2], CH[sub 3]CF[sub 2]Cl, and CH[sub 3]CFCl[sub 2]. The Journal of Chemical Physics. 1998;109:7286-7299.
. Critical test of quantum cluster equilibrium theory: Formic acid at B3LYP/6-31+G* hybrid density functional level. Journal of Chemical Physics. 1998;109:5945-5947.
. Natural Bond Orbital Methods. In: Encyclopedia of Computational Chemistry. Vol. 3. Encyclopedia of Computational Chemistry. Chichester, U.K.: John Wiley & Sons,; 1998. pp. 1792-1811.
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