Email address: weinhold@chem.wisc.edu
B.A. 1962, University of Colorado at Boulder
A.M. 1964, Harvard University
Ph.D. 1967, Harvard University
Research Description
Professor Weinhold is no longer taking students.
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, >60,000 citations).
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).
Awards and Honors
| Honorary Doctorate, University of Rostock (Germany) | 2011 |
| Fellow, American Association for the Advancement of Science | 2009 |
| Lise Meitner - Minerva Center Lectureship Award for Computational Quantum Chemistry | 2007 |
| Triennial Löwdin Lecturer, University of Uppsala (Sweden) | 2006 |
| Charles A. Coulson Lecturer, University of Georgia | 2000 |
Selected Publications
| . Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms. Chemistry Education Research and Practice. 2014;15:417-434. |
| . What Is the Nature of Supramolecular Bonding? Comprehensive NBO/NRT Picture of Halogen and Pnicogen Bonding in RPH2 center dot center dot center dot IF/FI Complexes (R = CH3, OH, CF3, CN, NO2). Molecules. 2019;24:2090. |
| . Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programming. Journal of Computational Chemistry. 2019;40:2028-2035. |
| . Comment on "Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals". Science. 2019;365. |
| . NBO 7.0: New vistas in localized and delocalized chemical bonding theory. Journal of Computational Chemistry. 2019;40:2234-2241. |