All Faculty and Research Staff Publications

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2019
Landis CR, Hughes RP, Weinhold F. Comment on "Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals". Science. 2019 ;365.
Glendening ED, Wright SJ, Weinhold F. Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programming. Journal of Computational Chemistry. 2019 ;40:2028-2035.
Glendening ED, Landis CR, Weinhold F. NBO 7.0: New vistas in localized and delocalized chemical bonding theory. Journal of Computational Chemistry. 2019 ;40:2234-2241.
Glendening ED, Landis CR, Weinhold F. NBO 7.0: New Vistas in Localized and Delocalized Chemical Bonding Theory. Journal of Computational Chemistry. 2019 ;40:2234-2241.
Andres J, Ayers PW, Boto RA, Carbo-Dorca R, Chermette H, Cioslowski J, Contreras-Garcia J, Cooper DL, Frenking G, Gatti C, et al. Nine questions on energy decomposition analysis. Journal of Computational Chemistry. 2019 .
Glendening ED, Weinhold F. Resonance Natural Bond Orbitals: Efficient Semilocalized Orbitals for Computing and Visualizing Reactive Chemical Processes. Journal of Chemical Theory and Computation. 2019 ;15:916-921.
Glendening ED, Landis CR, Weinhold F. Resonance Theory Reboot. Journal of the American Chemical Society. 2019 ;141:4156-4166.
Kyriakidou K, Karafiloglou P, Glendening E, Weinhold F. To Be or Not to Be: Demystifying the 2nd-Quantized Picture of Complex Electronic Configuration Patterns in Chemistry with Natural Poly-Electron Population Analysis. Journal of Computational Chemistry. 2019 ;40:1509-1520.
Jiao YC, Weinhold F. 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.
2018
Weinhold F, Glendening ED. Comment on "Natural Bond Orbitals and the Nature of the Hydrogen Bond". J Phys Chem A. 2018 ;122:724-732.
Glendening ED, Weinhold F. Efficient evaluation of poly-electron populations in natural bond orbital analysis. Chemical Physics Letters. 2018 ;711:23-26.
Nori-Shargh D, Weinhold F. Natural Bond Orbital Theory of Pseudo-Jahn-Teller Effects. Journal of Physical Chemistry A. 2018 ;122:4490-4498.
Glendening ED, Weinhold F. Natural resonance theory of chemical reactivity, with illustrative application to intramolecular Claisen rearrangement. Tetrahedron. 2018 ;74:4799-4804.
Glendening ED, Badenhoop JK, Reed AE, Carpenter JE, Bohmann JA, Morales CM, Karafiloglou P, Landis CR, Weinhold F. NBO 7.0. 2018 .
Weinhold F, Phillips D, Foo ZY, Glendening E, Hanson R. NBOPro7@Jmol. 2018 .
Li LF, Lei M, Xie YM, Weinhold F, Schaefer HF. Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its AI, Ga, In, and TI Congeners. Inorganic Chemistry. 2018 ;57:7851-7859.
Rengifo E, Gomez S, Arce JC, Weinhold F, Restrepo A. The role of hyperconjugation in the unusual conformation of thymine: A natural bond orbital analysis. Computational and Theoretical Chemistry. 2018 ;1130:58-62.
Weinhold F. Theoretical Prediction of Robust Second-Row Oxyanion Clusters in the Metastable Domain of Antielectrostatic Hydrogen Bonding. Inorganic Chemistry. 2018 ;57:2035-2044.
2014
Weinhold F, Klein RA. Anti-Electrostatic Hydrogen Bonds. Angewandte Chemie-International Edition. 2014 ;53:11214-11217.
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. Kinetics and Mechanism of Water Cluster Equilibria. Journal of Physical Chemistry B. 2014 ;118:7792-7798.
Landis CR, Weinhold F. The NBO View of Chemical Bonding. In: Frenking G, Shaik S Chemical Bond: Fundamental Aspects of Chemical Bonding. Chemical Bond: Fundamental Aspects of Chemical Bonding. Wiley; 2014. pp. 91-119.
Kirchner B, Weinhold F, Friedrich J, Perlt E, Lehmann SBC. Quantum Cluster Equilibrium. In: Springer International Publishing; 2014. pp. 77-96.
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. What is a hydrogen bond? Resonance covalency in the supramolecular domain. Chemistry Education Research and Practice. 2014 ;15:276-285.

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