Weinhold, Frank A. - University of Wisconsin-Madison

个人简介

B.A. 1962, University of Colorado at Boulder A.M. 1964, Harvard University Ph.D. 1967, Harvard University .

研究领域

Weinhold’s earlier (1969-80) research interests centered on upper and lower bounds for quantum-mechanical properties, the metric geometry of equilibrium thermodynamics, and complex-coordinate rotation theory of autoionizing resonances. More recent research has primarily focused on the development of the Natural Bond Orbital (NBO) method and its application to torsional barriers, hydrogen bonding, hypervalency, and other stereoelectronic and bonding phenomena. Related studies also led to development of the Quantum Cluster Equilibrium (QCE) theory for liquid water and other supramolecular species. His influence is indicated by widespread adoption of NBO methodology in modern electronic structure programs (currently including Gaussian, Jaguar, GAMESS, ADF, Terachem, NWChem, PQS, Q-Chem, Columbus, and Spartan) and numerous applications in the chemical literature (currently, 1,100+ per year). His recent research monographs include Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective (Cambridge University Press, 2005; with C. R. Landis), Classical and Geometrical Theory of Chemical and Phase Thermodynamics (Wiley, 2009), and Discovering Chemistry With Natural Bond Orbitals (Wiley, 2012; with C. R. Landis).

近期论文

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Weinhold F, Schleyer PV, McKee WC. Bay-Type H center dot center dot center dot H "Bonding" in cis-2-Butene and Related Species: QTAIM Versus NBO Description. Journal of Computational Chemistry. 2014;35:1499-1508. Weinhold F, Klein RA. What is a hydrogen bond? Resonance covalency in the supramolecular domain. Chemistry Education Research and Practice. 2014;15:276-285. Weinhold F. Kinetics and Mechanism of Water Cluster Equilibria. Journal of Physical Chemistry B. 2014;118:7792-7798. Clauss AD, Nelsen SF, Ayoub M, Moore JW, Landis CR, Weinhold F. Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms. Chemistry Education Research and Practice. 2014;15:417-434. Weinhold F, Klein RA. Anti-Electrostatic Hydrogen Bonds. Angewandte Chemie-International Edition. 2014;53:11214-11217. Zimmerman HE, Weinhold F. Natural Bond-Bond Polarizability: A Huckel-Like Electronic Delocalization Index. Journal of Organic Chemistry. 2013;78:1844-1850. Weinhold F, West R. Hyperconjugative interactions in permethylated siloxanes and ethers: The nature of the Si-O bond. Journal of the American Chemical Society. 2013;135:5762-5767. Landis CR, Weinhold F. 3c/4e (sigma)over-cap-Type Long-Bonding: A Novel Transitional Motif toward the Metallic De localization Limit. Inorganic Chemistry. 2013;52:5154-5166. Glendening ED, Landis CR, Weinhold F. NBO 6.0: Natural bond orbital analysis program. Journal of Computational Chemistry. 2013;34:1429-1437. DOIGoogle ScholarBibTexXML Weinhold F, Klein RA. What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions. Molecular Physics. 2012;110:565-579. Weinhold F. Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding. Journal of Computational Chemistry. 2012;33:2440-2449. Weinhold F. Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives. Journal of Computational Chemistry. 2012;33:2363-2379. Hansen DF, Westler WM, Kunze MBA, Markley JL, Weinhold F, Led JJ. 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. Glendening ED, Landis CR, Weinhold F. Natural bond orbital methods. Wiley Interdisciplinary Reviews-Computational Molecular Science. 2012;2:1-43. Westler WM, Lin JI, Perczel A, Weinhold F, Markley JL. 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. Weinhold F, West R. The nature of the silicon-oxygen bond. Organometallics. 2011;30:5815-5824. Landis CR, Weinhold F. Natural bond orbitals and lewis-like structures of copper blue proteins. Model. Mol. Prop. 2011;:77-89. Zhang X, Zummack W, Schroeder D, Weinhold F, Schwarz H. Isotope-Sensitive Degenerate [1,3]-Hydrogen Migration versus Competitive Enol-Keto Tautomerization. Chemistry-A European Journal. 2009;15:11815-11819. Weinhold F, Landis CR. High bond orders in metal-metal bonding. Science. 2007;316:61-63. Landis CR, Weinhold F. Valence and extra-valence orbitals in main group and transition metal bonding. Journal of Computational Chemistry. 2007;28:198-203.