All Faculty and Research Staff Publications

Export 232 results:
Filters: Author is F Weinhold  [Clear All Filters]
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 :Software.
Weinhold F, Phillips D, Foo ZY, Glendening E, Hanson R. NBOPro7@Jmol. 2018 :Software.
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.
Weinhold F. Addition to “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. 2019 ;96:1051.
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.
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 ;24:2090.