Publications: Frank Weinhold

2010–Present

Weinhold, F., Anti-Electrostatic Pi-Hole Bonding: How Covalency Conquers Coulombics. Molecules 2022, 27 (2). 10.3390/molecules27020377

Weinhold, F.; Glendening, E. D., Comment on “Superposition of Waves or Densities: Which Is the Nature of Chemical Resonance?” [J. Comput. Chem. 2021, 42, 412-417]. J. Comput. Chem. 2021, 42 (19), 1338-1340. 10.1002/jcc.26696

Weinhold, F., The Path to Natural Bond Orbitals. Isr. J. Chem. 2021. 10.1002/ijch.202100026

Weinhold, F., Time-Conjugation in a Unified Quantum Theory for Hermitian and Non-Hermitian Electronic Systems under Time-Reversal Symmetry. Symmetry-Basel 2021, 13 (5). 10.3390/sym13050808

Weinhold, F., Sulfur Tetrahydride and Allied Superhydride Clusters: When Resonance Takes Precedence. Chem.-Eur. J 2021. 10.1002/chem.202005420

Glendening, E. D.; Weinhold, F., Pauling’s Conceptions of Hybridization and Resonance in Modern Quantum Chemistry. Molecules 2021, 26 (14). 10.3390/molecules26144110

Lahm, M. E.; Maynard, R. K.; Turney, J. M.; Weinhold, F.; Schaefer, H. F., Substituted Ortho-Benzynes: Properties of the Triple Bond. J. Org. Chem. 2020, 85 (15), 9905-9914. 10.1021/acs.joc.0c01209

Jiao, Y. C.; Weinhold, F., NBO/NRT Two-State Theory of Bond-Shift Spectral Excitation. Molecules 2020, 25 (18). 10.3390/molecules25184052

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’”. J. Chem. Educ. 2019, 96 (5), 1051. 10.1021/acs.jchemed.9b00209

Landis, C. R.; Hughes, R. P.; Weinhold, F., Comment on “Observation of alkaline earth complexes M(CO)8 (M = Ca, Sr, or Ba) that mimic transition metals”. Science 2019, 365 (6453). 10.1126/science.aay2355

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. J. Comput. Chem. 2019, 40 (15), 1509-1520. 10.1002/jcc.25803

Jiao, Y. C.; 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 (11). 10.3390/molecules24112090

Glendening, E. D.; Wright, S. J.; Weinhold, F., Efficient optimization of natural resonance theory weightings and bond orders by gram-based convex programming. J. Comput. Chem. 2019, 40 (23), 2028-2035. 10.1002/jcc.25855

Glendening, E. D.; Weinhold, F., Resonance Natural Bond Orbitals: Efficient Semilocalized Orbitals for Computing and Visualizing Reactive Chemical Processes. J. Chem. Theory Comput. 2019, 15 (2), 916-921. 10.1021/acs.jctc.8b00948

Glendening, E. D.; Landis, C. R.; Weinhold, F., NBO 7.0: New Vistas in Localized and Delocalized Chemical Bonding Theory. J. Comput. Chem. 2019, 40 (25), 2234-2241. 10.1002/jcc.25873

Glendening, E. D.; Landis, C. R.; Weinhold, F., Resonance Theory Reboot. Journal of the American Chemical Society 2019, 141 (10), 4156-4166. 10.1021/jacs.8b12336

Andres, J.; Ayers, P. W.; Boto, R. A.; Carbo-Dorca, R.; Chermette, H.; Cioslowski, J.; Contreras-Garcia, J.; Cooper, D. L.; Frenking, G.; Gatti, C.; Heidar-Zadeh, F.; Joubert, L.; Pendas, A. M.; Matito, E.; Mayer, I.; Misquitta, A. J.; Mo, Y. R.; Pilme, J.; Popelier, P. L. A.; Rahm, M.; RamosCordoba, E.; Salvador, P.; Schwarz, W. H. E.; Shahbazian, S.; Silvi, B.; Sola, M.; Szalewicz, K.; Tognetti, V.; Weinhold, F.; Zins, E. L., Nine questions on energy decomposition analysis. J. Comput. Chem. 2019, 40 (26), 2248-2283. 10.1002/jcc.26003

Weinhold, F.; Phillips, D.; Foo, Z. Y.; Glendening, E.; Hanson, R. NBOPro7@Jmol, Theoretical Chemistry Institute, University of Wisconsin-Madison: Madison, WI, 2018.

Weinhold, F.; Glendening, E. D., Comment on “Natural Bond Orbitals and the Nature of the Hydrogen Bond”. The journal of physical chemistry. A 2018, 122 (2), 724-732. 10.1021/acs.jpca.7b08165

Weinhold, F., Theoretical Prediction of Robust Second-Row Oxyanion Clusters in the Metastable Domain of Antielectrostatic Hydrogen Bonding. Inorg. Chem. 2018, 57 (4), 2035-2044. 10.1021/acs.inorgchem.7b02943

Rengifo, E.; Gomez, S.; Arce, J. C.; 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. 10.1016/j.comptc.2018.03.005

Nori-Shargh, D.; Weinhold, F., Natural Bond Orbital Theory of Pseudo-Jahn-Teller Effects. J. Phys. Chem. A 2018, 122 (18), 4490-4498. 10.1021/acs.jpca.7b12810

Li, L. F.; Lei, M.; Xie, Y. M.; Weinhold, F.; Schaefer, H. F., Quantitative Theoretical Predictions and Qualitative Bonding Analysis of the Divinylborinium System and Its AI, Ga, In, and TI Congeners. Inorg. Chem. 2018, 57 (13), 7851-7859. 10.1021/acs.inorgchem.8b00968

Glendening, E. D.; Weinhold, F., Efficient evaluation of poly-electron populations in natural bond orbital analysis. Chem. Phys. Lett. 2018, 711, 23-26. 10.1016/j.cplett.2018.09.013

Glendening, E. D.; Weinhold, F., Natural resonance theory of chemical reactivity, with illustrative application to intramolecular Claisen rearrangement. Tetrahedron 2018, 74 (37), 4799-4804. 10.1016/j.tet.2018.07.054

Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Karafiloglou, P.; Landis, C. R.; Weinhold, F. NBO 7.0, Theoretical Chemistry Institute, University of Wisconsin-Madison: Madison, WI, 2018.

Weinhold, F., Why Do Cumulene Ketones Kink? J. Org. Chem. 2017, 82 (23), 12238-12245. 10.1021/acs.joc.7b02089

Weinhold, F., Polyion Covalency: Exotic Species from the Unexplored World of Electrostatically Shielded Molecular Ion Chemistry. Angew. Chem.-Int. Edit 2017, 56 (46), 14577-14581. 10.1002/anie.201708691

Perlt, E.; von Domaros, M.; Kirchner, B.; Ludwig, R.; Weinhold, F., Predicting the Ionic Product of Water. Scientific Reports 2017, 7. 10.1038/s41598-017-10156-w

Zhang, G. Q.; Li, H.; Weinhold, F.; Chen, D. Z., 3c/4e (sigma)over-cap-type long-bonding competes with omega-bonding in noble-gas hydrides HNgY (Ng = He, Ne, Ar, Kr, Xe, Rn; Y = F, Cl, Br, I): a NBO/NRT perspective. Physical Chemistry Chemical Physics 2016, 18 (11), 8015-8026. 10.1039/c5cp07965a

Weinhold, F.; Landis, C. R.; Glendening, E. D., What is NBO analysis and how is it useful? International Reviews in Physical Chemistry 2016, 35 (3), 399-440. 10.1080/0144235x.2016.1192262

Weinhold, F., Hunting Chemistry with Henry Bent. International Journal of Chemical Modeling 2016, 8 (3/4), 265-279.

Landis, C. R.; Weinhold, F., 18-Electron Rule and the 3c/4e Hyperbonding Saturation Limit. J. Comput. Chem. 2016, 37 (2), 237-241. 10.1002/jcc.24001

Knorr, A.; Stange, P.; Fumino, K.; Weinhold, F.; Ludwig, R., Spectroscopic Evidence for Clusters of Like-Charged Ions in Ionic Liquids Stabilized by Cooperative Hydrogen Bonding. ChemPhysChem 2016, 17 (4), 458-462. 10.1002/cphc.201501134

Giraldo, C.; Gómez, S.; Weinhold, F.; Restrepo, A., Insight into the Mechanism of the Michael Reaction. ChemPhysChem 2016, 2022-2034. 10.1002/cphc.201600166

Zhang, G. Q.; Yue, H. J.; Weinhold, F.; Wang, H.; Li, H.; Chen, D. Z., Resonance Character of Copper/Silver/Gold Bonding in Small MoleculeMX (X=F, Cl, Br, CH3, CF3) Complexes. Chemphyschem 2015, 16 (11), 2424-2431. 10.1002/cphc.201500211

Weinhold, F.; Klein, R. A., Improved General Understanding of the Hydrogen-Bonding Phenomena: A Reply. Angew. Chem.-Int. Edit 2015, 54 (9), 2600-2602. 10.1002/anie.201500262

Landis, C. R.; Hughes, R. P.; Weinhold, F., Bonding Analysis of TM(cAAC)(2) (TM = Cu, Ag, and Au) and the Importance of Reference State. Organometallics 2015, 34 (13), 3442-3449. 10.1021/acs.organomet.5b00429

Clauss, A. D.; Ayoub, M.; Moore, J. W.; Landis, C. R.; Weinhold, F., Rabbit ears concepts of water lone pairs: A reply to comments of Hiberty, Danovich, and Shaik. Chemistry Education Research and Practice 2015, 16 (3), 694-696. 10.1039/c5rp00061k

Weinhold, F.; Schleyer, P. V.; McKee, W. C., Bay-Type H center dot center dot center dot H “Bonding” in cis-2-Butene and Related Species: QTAIM Versus NBO Description. J. Comput. Chem. 2014, 35 (20), 1499-1508.

Weinhold, F.; Klein, R. A., Anti-Electrostatic Hydrogen Bonds. Angew. Chem.-Int. Edit 2014, 53 (42), 11214-11217. 10.1002/anie.201405812

Weinhold, F.; Klein, R. A., What is a hydrogen bond? Resonance covalency in the supramolecular domain. Chemistry Education Research and Practice 2014, 15 (3), 276-285.

Weinhold, F., Kinetics and Mechanism of Water Cluster Equilibria. Journal of Physical Chemistry B 2014, 118 (28), 7792-7798.

Landis, C. R.; Weinhold, F., The NBO View of Chemical Bonding. In Chemical Bond: Fundamental Aspects of Chemical Bonding, Frenking, G.; Shaik, S., Eds. Wiley: 2014; pp 91-119. 10.1002/9783527664696

Kirchner, B.; Weinhold, F.; Friedrich, J.; Perlt, E.; Lehmann, S. B. C., Quantum Cluster Equilibrium. In Many-Electron Approaches in Physics, Chemistry and Mathematics, Springer International Publishing: 2014; pp 77-96. 10.1007/978-3-319-06379-9_4

Clauss, A. D.; Nelsen, S. F.; Ayoub, M.; Moore, J. W.; Landis, C. R.; Weinhold, F., Rabbit-ears hybrids, VSEPR sterics, and other orbital anachronisms. Chemistry Education Research and Practice 2014, 15 (4), 417-434. 10.1039/C4RP00057A

Zimmerman, H. E.; Weinhold, F., Natural Bond-Bond Polarizability: A Huckel-Like Electronic Delocalization Index. J. Org. Chem. 2013, 78 (5), 1844-1850. 10.1021/jo301620k

Wendt, M.; Weinhold, F. NBOView 2.0, Theoretical Chemistry Institute, University of Wisconsin-Madison: Madison, WI, 2013.

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 (15), 5762-5767. 10.1021/ja312222k

Landis, C. R.; Weinhold, F., 3c/4e (sigma)over-cap-Type Long-Bonding: A Novel Transitional Motif toward the Metallic De localization Limit. Inorg. Chem. 2013, 52 (9), 5154-5166. 10.1021/ic4000395

Glendening, E. D.; Landis, C. R.; Weinhold, F., NBO 6.0: Natural bond orbital analysis program. J. Comput. Chem. 2013, 34 (16), 1429-1437. 10.1002/jcc.23266

Glendening, E. D.; Badenhoop, J. K.; Reed, A. E.; Carpenter, J. E.; Bohmann, J. A.; Morales, C. M.; Landis, C. R.; Weinhold, F. NBO 6.0, Theoretical Chemistry Institute, University of Wisconsin-Madison: Madison, WI, 2013.

Weinhold, F.; Landis, C. R., Discovering Chemistry With Natural Bond Orbitals. Wiley: Hoboken, NJ, 2012.

Weinhold, F.; Klein, R. A., What is a hydrogen bond? Mutually consistent theoretical and experimental criteria for characterizing H-bonding interactions. Mol. Phys. 2012, 110 (9-10), 565-579. 10.1080/00268976.2012.661478

Weinhold, F., 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), 2440-2449. 10.1002/jcc.23057

Weinhold, F., Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives. J. Comput. Chem. 2012, 33 (30), 2363-2379. 10.1002/jcc.23060

Landis, C. R.; Weinhold, F., Comments on “Is It Time To Retire the Hybrid Atomic Orbital?”. J. Chem. Educ. 2012, 89 (5), 570-572. 10.1021/ed200491q

Hansen, D. F.; Westler, W. M.; Kunze, M. B. A.; Markley, J. L.; Weinhold, F.; Led, J. J., 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 (10), 4670-4682. 10.1021/ja209348p

Glendening, E. D.; Landis, C. R.; Weinhold, F., Natural bond orbital methods. Wiley Interdisciplinary Reviews-Computational Molecular Science 2012, 2 (1), 1-43. 10.1002/wcms.51

Westler, W. M.; Lin, I. J.; Perczel, A.; Weinhold, F.; Markley, J. L., 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 (5), 1310-1316.

Weinhold, F.; West, R., The nature of the silicon-oxygen bond. Organometallics 2011, 30 (21), 5815-5824.

Landis, C. R.; Weinhold, F., Natural bond orbitals and lewis-like structures of copper blue proteins. In Modeling of Molecular Properties, Comba, P., Ed. Wiley: Hoboken NJ, 2011; pp 77-89. 10.1002/9783527636402.ch6

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2000-2009

Zhang, X.; Zummack, W.; Schroeder, D.; Weinhold, F. A.; Schwarz, H., Isotope-Sensitive Degenerate [1,3]-Hydrogen Migration versus Competitive Enol-Keto Tautomerization. Chem.-Eur. J 2009, 15 (44), 11815-11819.

Weinhold, F., Classical and Geometrical Theory of Chemical and Phase Thermodynamics. John Wiley & Sons, Inc. : Hoboken, New Jersey, 2009.

Weinhold, F.; Landis, C. R., The ABCs of multiple bonding – Response. Science 2007, 318 (5851), 746-748.

Weinhold, F.; Landis, C. R., High bond orders in metal-metal bonding. Science 2007, 316 (5821), 61-63.

Weinhold, F.; Bent, H. A., News from the Periodic Table: An Introduction to “Periodicity Symbols, Tables, and Models for Higher-Order Valency and Donor–Acceptor Kinships”. J. Chem. Educ. 2007, 84 (7), 1145-1146. 10.1021/ed084p1145

Landis, C. R.; Weinhold, F., Valence and extra-valence orbitals in main group and transition metal bonding. J. Comput. Chem. 2007, 28 (1), 198-203.

Hernandez-Soto, H.; Weinhold, F.; Francisco, J. S., Radical hydrogen bonding: Origin of stability of radical-molecule complexes. J. Chem. Phys. 2007, 127 (16). 164102

Frenking, G.; Tonner, R.; Weinhold, F.; Landis, C. R., The ABCs of multiple bonding. Science 2007, 318 (5851), 746. 10.1126/science.318.5851.746a

Bell, M. J.; Lau, K. C.; Krisch, M. J.; Bennett, D. I. G.; Butler, L. J.; Weinhold, F., Characterization of the methoxy carbonyl radical formed via photolysis of methyl chloroformate at 193.3 nm. J. Phys. Chem. A 2007, 111 (10), 1762-1770.

Wilke, J. J.; Weinhold, F., Resonance bonding patterns of peroxide chemistry: Cyclic three-center hyperbonding in “phosphadioxirane” intermediates. Journal of the American Chemical Society 2006, 128 (36), 11850.

Landis, C. R.; Weinhold, F., Origin of trans-bent geometries in maximally bonded transition metal and main group molecules. Journal of the American Chemical Society 2006, 128 (22), 7335-7345. 10.1021/ja060992u

Burnette, R. R.; Weinhold, F., 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. J. Phys. Chem. A 2006, 110 (28), 8832-8839.

Weinhold, F.; Landis, C. R., Valency and bonding : a natural bond orbital donor-acceptor perspective. Cambridge University Press: Cambridge, UK ; New York, 2005; p ix, 749 p.

Weinhold, F., Resonance Character of Hydrogen-bonding Interactions in Water and Other H-bonded Species. In Adv. Protein Chem., 2005; Vol. 72, pp 121-155. 10.1016/S0065-3233(05)72005-2

Weinhold, F., Natural bond orbital analysis of photochemical excitation, with illustrative applications to vinoxy radical. In Computational Methods in Photochemistry, Kutateladze, A. G., Ed. Taylor and Francis: New York, NY, 2005; Vol. 13, pp 393-476.

Weinhold, F., Comments on Purser’s article: “Lewis structures are models for predicting molecular structure, not electronic structure”. J. Chem. Educ. 2005, 82 (4), NIL_3-NIL_4.

Alabugin, I. V.; Manoharan, M.; Weinhold, F. A., Blue-shifted and red-shifted hydrogen bonds in hypervalent rare-gas FRg-H center dot center dot center dot Y sandwiches. J. Phys. Chem. A 2004, 108 (21), 4720-4730.

Weinhold, F., Rebuttal to the Bickelbaupt-Baerends case for steric repulsion causing the staggered conformation of ethane. Angew. Chem.-Int. Edit 2003, 42 (35), 4188-4194.

Hansen, M. J.; Wendt, M. A.; Weinhold, F., Tests of quantum cluster equilibrium (QCE)-based computational methods for describing formic acid clustering. Mol. Phys. 2003, 101 (8), 1147-1153.

Bruch, L. W.; Weinhold, F., Nuclear motion and Breit-Pauli corrections to the diamagnetism of atomic helium (vol 117, pg 3243, 2002). J. Chem. Phys. 2003, 119 (1), 638.

Alabugin, I. V.; Manoharan, M.; Peabody, S.; Weinhold, F., Electronic basis of improper hydrogen bonding: A subtle balance of hyperconjugation and rehybridization. Journal of the American Chemical Society 2003, 125 (19), 5973-5987.

Wilkens, S. J.; Westler, W. M.; Weinhold, F.; Markley, J. L., Trans-hydrogen-bond (h2)J(NN) and (h1)J(NH) couplings in the DNA A-T base pair: Natural bond orbital analysis. Journal of the American Chemical Society 2002, 124 (7), 1190-1191.

Westler, W. M.; Weinhold, F.; Markley, J. L., Quantum chemical calculations on structural models of the catalytic site of chymotrypsin: Comparison of calculated results with experimental data from NMR spectroscopy. Journal of the American Chemical Society 2002, 124 (48), 14373-14381.

Weinhold, F., Geometric representation of equilibrium thermodynamics. Accounts of Chemical Research 2002, 9 (6), 236-240. 10.1021/ar50102a006

Ludwig, R.; Weinhold, F., Quantum Cluster Equilibrium theory of liquids: Isotopically substituted QCE/3-21G model water. Zeitschrift fur Physikalische Chemie-International Journal of Research in Physical Chemistry & Chemical Physics 2002, 216 (Part 5), 659-674.

Ludwig, R.; Behler, J.; Klink, B.; Weinhold, F., Molecular composition of liquid sulfur. Angewandte Chemie – International Edition 2002, 41 (17), 3199-3202. 10.1002/1521-3773(20020902)41:17<3199::AID-ANIE3199>3.0.CO;2-9

Hansen, M. J.; Wendt, M. A.; Weinhold, F.; Farrar, T. C., Experimental and theoretical spin-spin coupling constants for N-15 formamide. Mol. Phys. 2002, 100 (17), 2807-2814. 10.1080/00268970210142602

DeRider, M. L.; Wilkens, S. J.; Waddell, M. J.; Bretscher, L. E.; Weinhold, F.; Raines, R. T.; Markley, J. L., 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 (11), 2497-2505.

Bruch, L. W.; Weinhold, F., Nuclear motion and Breit-Pauli corrections to the diamagnetism of atomic helium. J. Chem. Phys. 2002, 117 (7), 3243-3247.

Wilkens, S. J.; Westler, W. M.; Markley, J. L.; Weinhold, F., Natural J-coupling analysis: Interpretation of scalar J-couplings in terms of natural bond orbitals. Journal of the American Chemical Society 2001, 123 (48), 12026-12036.

Wendt, M.; Weinhold, F. NBOView 1.0, Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.

Weinhold, F.; Landis, C. R., Natural bond orbitals and extensions of localized bonding concepts. Chemistry Education: Research and Practice in Europe 2001, 2 (2), 91-104.

Weinhold, F., Chemistry: A new twist on molecular shape. Nature 2001, 411 (6837), 539-541.

Glendening, E.; Badenhoop, J.; Reed, A.; Carpenter, J.; Bohmann, J.; Morales, C.; Weinhold, F. NBO 5.0, Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 2001.

Ludwig, R.; Weinhold, F., Quantum cluster equilibrium theory of liquids: Light and heavy QCE/3-21G model water. Physical Chemistry Chemical Physics 2000, 2 (8), 1613-1619. 10.1039/a908690k

Bruch, L. W.; Weinhold, F., Diamagnetism of helium. J. Chem. Phys. 2000, 113 (19), 8667-8670. 10.1063/1.1318766

1990-1999

Weinhold, F., Chemical bonding as a superposition phenomenon. J. Chem. Educ. 1999, 76 (8), 1141-1146.

Ludwig, R.; Weinhold, F.; Farrar, T. C., Quantum cluster equilibrium theory of liquids: temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ethanol. Mol. Phys. 1999, 97 (4), 479-486.

Ludwig, R.; Weinhold, F.; Farrar, T. C., Quantum cluster equilibrium theory of liquids: molecular clusters and thermodynamics of liquid ethanol. Mol. Phys. 1999, 97 (4), 465-477.

Ludwig, R.; Weinhold, F., Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral “bucky-ice”. J. Chem. Phys. 1999, 110 (1), 508-515. 10.1063/1.478136

Goodman, L.; Pophristic, V.; Weinhold, F., Origin of methyl internal rotation barriers. Accounts of Chemical Research 1999, 32 (12), 983-993. 10.1021/ar990069f

Badenhoop, J. K.; Weinhold, F., Natural steric analysis of internal rotation barriers. International Journal of Quantum Chemistry 1999, 72 (4), 269-280.

Wilkens, S. J.; Xia, B.; Weinhold, F.; Markley, J. L.; Westler, W. M., Nmr investigations of clostridium pasteurianum rubredoxin. Origin of hyperfine 1H, 2H, 13C, and 15N NMR chemical shifts in iron- sulfur proteins as determined by comparison of experimental data with hybrid density functional calculations. Journal of the American Chemical Society 1998, 120 (19), 4806-4814. 10.1021/ja973489d

Wilkens, S. J.; Xia, B.; Volkman, B. F.; Weinhold, F.; Markley, J. L.; Westler, W. M., Inadequacies of the point-dipole approximation for describing electron-nuclear interactions in paramagnetic proteins: Hybrid density functional calculations and the analysis of NMR relaxation of high-spin iron(III) rubredoxin. Journal of Physical Chemistry B 1998, 102 (42), 8300-8305.

Wendt, M. A.; Weinhold, F.; Farrar, T. C., Critical test of quantum cluster equilibrium theory: Formic acid at B3LYP/6-31+G* hybrid density functional level. J. Chem. Phys. 1998, 109 (14), 5945-5947. 10.1063/1.477218

Wendt, M. A.; Meiler, J.; Weinhold, F.; Farrar, T. C., Solvent and concentration dependence of the hydroxyl chemical shift of methanol. Mol. Phys. 1998, 93 (1), 145-151. 10.1080/002689798169537

Weinhold, F., Quantum cluster equilibrium theory of liquids: General theory and computer implementation. J. Chem. Phys. 1998, 109 (2), 367-372. 10.1063/1.476573

Weinhold, F., Quantum cluster equilibrium theory of liquids: Illustrative application to water. J. Chem. Phys. 1998, 109 (2), 373-384. 10.1063/1.476574

Weinhold, F., Natural Bond Orbital Methods. In Encyclopedia of Computational Chemistry, Schreiner, P. R., Ed. Wiley: 1998; Vol. 3, pp 1792-1811. 10.1002/0470845015.cna009

Ludwig, R.; Weinhold, F.; Farrar, T. C., Quantum cluster equilibrium theory of liquids part II: Temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ammonia. Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics 1998, 102 (2), 205-212.

Ludwig, R.; Weinhold, F.; Farrar, T. C., Quantum cluster equilibrium theory of liquids part I: Molecular clusters and thermodynamics of liquid ammonia. Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics 1998, 102 (2), 197-204.

Ludwig, R.; Reis, O.; Winter, R.; Weinhold, F.; Farrar, T. C., Quantum cluster equilibrium theory of liquids: Temperature dependence of hydrogen bonding in liquid N-methylacetamide studied by IR spectra. Journal of Physical Chemistry B 1998, 102 (46), 9312-9318. 10.1021/jp971575u

Kuramshina, G. M.; Weinhold, F.; Pentin, Y. A., Ab initio and regularized force fields of haloethanes: CH3CH2Cl, CH3CHCl2, CH3CF2Cl, and CH3CFCl2. J. Chem. Phys. 1998, 109 (17), 7286-7299. 10.1063/1.477404

Glendening, E. D.; Weinhold, F., Natural resonance theory: I. General formalism. J. Comput. Chem. 1998, 19 (6), 593-609. 10.1002/(Sici)1096-987x(19980430)19:6<593::Aid-Jcc3>3.3.Co;2-X

Glendening, E. D.; Weinhold, F., Natural Resonance Theory: II. Natural bond order and valency. J. Comput. Chem. 1998, 19 (6), 610-627. 10.1002/(Sici)1096-987x(19980430)19:6<610::Aid-Jcc4>3.0.Co;2-U

Glendening, E. D.; Badenhoop, J. K.; Weinhold, F., Natural resonance theory: III. Chemical applications. J. Comput. Chem. 1998, 19 (6), 628-646. 10.1002/(Sici)1096-987x(19980430)19:6<628::Aid-Jcc5>3.3.Co;2-G

Casey, C. P.; Brady, J. T.; Boller, T. M.; Weinhold, F.; Hayashi, R. K., Protonation of rhenium alkyne complexes produces eta(3)-allyl rhenium complexes via observable 1-metallacyclopropene intermediates. Journal of the American Chemical Society 1998, 120 (48), 12500-12511. 10.1021/ja9815374

Weinhold, F., Nature of H-bonding in clusters, liquids, and enzymes: An ab initio, natural bond orbital perspective. Journal of Molecular Structure: THEOCHEM 1997, 398-399, 181-197.

Moiseyev, N.; Weinhold, F., High harmonic generation spectra of neutral helium by the complex-scaled (t,t’) method: Role of dynamical electron correlation. Phys. Rev. Lett. 1997, 78 (11), 2100-2103. 10.1103/PhysRevLett.78.2100

Ludwig, R.; Weinhold, F.; Farrar, T. C., Theoretical study of hydrogen bonding in liquid and gaseous N-methylformamide. J. Chem. Phys. 1997, 107 (2), 499-507. 10.1063/1.474411

Ludwig, R.; Weinhold, F.; Farrar, T. C., Structure of liquid N-methylacetamide: Temperature dependence of NMR chemical shifts and quadrupole coupling constants. J. Phys. Chem. A 1997, 101 (47), 8861-8870. 10.1021/jp971360k

Kuramshina, G. M.; Weinhold, F., Constraints on the values of force constants for molecular force field models based on ab initio calculations. J. Mol. Struct. 1997, 410-411, 457-461. 10.1016/s0022-2860(96)09506-3

Bohmann, J. A.; Weinhold, F.; Farrar, T. C., Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations. J. Chem. Phys. 1997, 107 (4), 1173-1184. 10.1063/1.474464

Badenhoop, J. K.; Weinhold, F., Natural steric analysis: Ab initio van der Waals radii of atoms and ions. J. Chem. Phys. 1997, 107 (14), 5422-5432. 10.1063/1.475149

Badenhoop, J. K.; Weinhold, F., Natural bond orbital analysis of steric interactions. J. Chem. Phys. 1997, 107 (14), 5406-5421. 10.1063/1.474248

Ludwig, R.; Weinhold, F.; Farrar, T. C., Effective O-17 quadrupole moments for the calibrated computation of quadrupole coupling parameters at different levels of theory. J. Chem. Phys. 1996, 105 (18), 8223-8230. 10.1063/1.472702

Ludwig, R.; Weinhold, F.; Farrar, T., Effective O‐17 quadrupole moments for the calibrated computation of quadrupole coupling parameters at different levels of theory. The Journal of chemical physics 1996, 105 (18), 8223-8230. 10.1063/1.472702

Glendening, E.; Badenhoop, J.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 4.0, Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 1996.

Eiden, G. C.; Lu, K. T.; Badenhoop, J.; Weinhold, F.; Weisshaar, J. C., Threshold photoionization spectra of benzyl radical: Cation vibrational states and ab initio calculations. J. Chem. Phys. 1996, 104 (22), 8886-8895. 10.1063/1.471624

Suidan, L.; Badenhoop, J. K.; Glendening, E. D.; Weinhold, F., Common Textbook And Teaching Misrepresentations Of Lewis Structures. J. Chem. Educ. 1995, 72 (7), 583-586.

Nemukhin, A. V.; Topol, I. A.; Weinhold, F., Structure Of Magnesium Cluster Grignard-Reagents. Inorg. Chem. 1995, 34 (11), 2980-2983. 10.1021/ic00115a027

Ludwig, R.; Weinhold, F.; Farrar, T. C., Experimental And Theoretical-Studies Of Hydrogen-Bonding In Neat, Liquid Formamide. J. Chem. Phys. 1995, 102 (13), 5118-5125. 10.1063/1.469237

Ludwig, R.; Weinhold, F.; Farrar, T. C., Temperature-Dependence Of Hydrogen-Bonding In Neat, Liquid Formamide. J. Chem. Phys. 1995, 103 (9), 3636-3642. 10.1063/1.470040

Ludwig, R.; Weinhold, F.; Farrar, T. C., Experimental And Theoretical Determination Of The Temperature-Dependence Of Deuteron And Oxygen Quadrupole Coupling-Constants Of Liquid Water. J. Chem. Phys. 1995, 103 (16), 6941-6950. 10.1063/1.470371

Lu, K. T.; Weinhold, F.; Weisshaar, J. C., Understanding Barriers To Internal-Rotation In Substituted Toluenes And Their Cations. J. Chem. Phys. 1995, 102 (17), 6787-6805. 10.1063/1.469151

Lu, K. T.; Eiden, G. C.; Badenhoop, J. K.; Weinhold, F.; Weisshaar, J. C., Low-frequency Torsional and Vibrational Motions in Toluene+, Phenylsilane+, and Benzyl+: Experiments and Ab Initio Calculations. In High Resolution Laser Photoionization and Photoelectron Studies, Powis, I.; Baer, T.; Ng, C. Y., Eds. Wiley: New York, NY, 1995; pp 331-367.

King, B. F.; Weinhold, F., Structure and spectroscopy of (HCN)n clusters: Cooperative and electronic delocalization effects in C-H⋯N hydrogen bonding. The Journal of Chemical Physics 1995, 103 (1), 333-347. 10.1063/1.469645

King, B. F.; Farrar, T. C.; Weinhold, F., Quadrupole Coupling-Constants In Linear (HCN)(N) Clusters – Theoretical And Experimental-Evidence For Cooperativity Effects In C-H-Center-Dot-Center-Dot-Center-Dot-N Hydrogen-Bonding. J. Chem. Phys. 1995, 103 (1), 348-352. 10.1063/1.469646

Edison, A. S.; Weinhold, F.; Markley, J. L., Theoretical-Studies Of Protium Deuterium Fractionation Factors And Cooperative Hydrogen-Bonding In Peptides. Journal of the American Chemical Society 1995, 117 (38), 9619-9624. 10.1021/ja00143a001

Edison, A. S.; Markley, J. L.; Weinhold, F., Ab-Initio Calculations Of Protium Deuterium Fractionation Factors In O2H5+ Clusters. J. Phys. Chem. 1995, 99 (20), 8013-8016. 10.1021/j100020a025

Zimmerman, H. E.; Weinhold, F., Use of Hüeckel Methodology with ab Initio Molecular Orbitals: Polarizabilities and Prediction of Organic Reactions. Journal of the American Chemical Society 1994, 116 (4), 1579-1580. 10.1021/ja00083a057

Nemukhin, A. V.; Weinhold, F., Lewis Concept In Modern Quantum Chemistry. Mendeleev Chemistry Journal 1994, 38 (6), 5-11.

Kuramshina, G. M.; Weinhold, F.; Kochikov, I. V.; Yagola, A. G.; Pentin, Y. A., Joint Treatment Of Ab-Initio And Experimental-Data In Molecular-Force Field Calculations With Tikhonovs Method Of Regularization. J. Chem. Phys. 1994, 100 (2), 1414-1424. 10.1063/1.466619

Kuramshina, G.; Weinhold, F.; Pentin, Y. A., Regularized ab initio Force Fields of 1, 2-Dichloroethane trans and gauche Conformers. Russ. J. Phys. Chem 1994, 68 (11), 1828-1836.

Kuramshina, G.; Weinhold, F.; Kochikov, I.; Pentin, Y. A.; Yagola, A., Regularized force fields of molecules based on ab initio quantum chemical calculations. Russ. J. Phys. Chem 1994, 68 (3), 358-370.

Edison, A. S.; Weinhold, F.; Westler, W. M.; Markley, J. L., Estimates of φ{symbol} and ψ torsion angles in proteins from one-, two- and three-bond nuclear spin-spin couplings: Application to staphylococcal nuclease. Journal of Biomolecular NMR 1994, 4 (4), 543-551. 10.1007/BF00156619

Edison, A. S.; Markley, J. L.; Weinhold, F., Calculations of one-, two- and three-bond nuclear spin-spin couplings in a model peptide and correlations with experimental data. Journal of Biomolecular NMR 1994, 4 (4), 519-542. 10.1007/BF00156618

Nemukhin, A. V.; Weinhold, F., Boron Oxides – Abinitio Studies With Natural Bond Orbital Analysis. J. Chem. Phys. 1993, 98 (2), 1329-1335. 10.1063/1.464299

Glendening, E. D.; Faust, R.; Streitwieser, A.; Vollhardt, K. P. C.; Weinhold, F., The Role Of Delocalization In Benzene. Journal of the American Chemical Society 1993, 115 (23), 10952-10957. 10.1021/ja00076a061

Edison, A. S.; Markley, J. L.; Weinhold, F., Calculation Of Nuclear Spin-Spin Coupling-Constants With Ab-Initio Molecular-Orbital Wave-Functions. J. Phys. Chem. 1993, 97 (45), 11657-11665. 10.1021/j100147a018

Nemukhin, A. V.; Weinhold, F., Natural Bond Orbitals In Multiconfigurational Expansions – Local Treatment Of Electron Correlation In Molecules. J. Chem. Phys. 1992, 97 (2), 1095-1108. 10.1063/1.463289

Nemukhin, A. V.; Weinhold, F., Structures Of The Aluminum-Oxides Studied By Abinitio Methods With Natural Bond Orbital Analysis. J. Chem. Phys. 1992, 97 (5), 3420-3430. 10.1063/1.462978

Reed, A. E.; Weinhold, F., Natural Bond Orbital Analysis Of Internal-Rotation Barriers And Related Phenomena. Isr. J. Chem. 1991, 31 (4), 277-285.

Eiden, G. C.; Weinhold, F.; Weisshaar, J. C., Photoelectron-Spectroscopy Of Free-Radicals With Cm-1 Resolution – The Benzyl Cation. J. Chem. Phys. 1991, 95 (11), 8665-8668. 10.1063/1.461249

Glendening, E.; Reed, A. E.; Carpenter, J. E.; Weinhold, F., NBO 3.0. QCPE Bulletin 1990, 10, 58.

Glendening, E.; Reed, A. E.; Carpenter, J. E.; Weinhold, F. NBO 3.0, 3.0; Theoretical Chemistry Institute, University of Wisconsin: Madison, WI, 1990.

1980-1989

Rensberger, K. J.; Blair, J. T.; Weinhold, F.; Crim, F. F., Experimental And Theoretical-Study Of The Relaxation Of Vibrationally Excited Hf By No And Co. J. Chem. Phys. 1989, 91 (3), 1688-1696. 10.1063/1.457076

Weinhold, F.; Carpenter, J. E., The Natural Bond Orbital Lewis Structure Concept for Molecules, Radicals, and Radical Ions. In The Structure of Small Molecules and Ions, Naaman, R.; Vager, Z., Eds. Springer: 1988; pp 227-236. 10.1007/978-1-4684-7424-4_24

Weinhold, F.; Carpenter, J. E., Some Remarks On Nonorthogonal Orbitals In Quantum-Chemistry. Theochem-Journal of Molecular Structure 1988, 42 (3-4), 189-202.

Reed, A. E.; Curtiss, L. A.; Weinhold, F., Intermolecular Interactions From A Natural Bond Orbital, Donor-Acceptor Viewpoint. Chemical Reviews 1988, 88 (6), 899-926. 10.1021/cr00088a005

Carpenter, J. E.; Weinhold, F., Transferability Of Natural Bond Orbitals. Journal of the American Chemical Society 1988, 110 (2), 368-372. 10.1021/ja00210a008

Carpenter, J. E.; Weinhold, F., Torsion Vibration Interactions In Hydrogen-Peroxide .2. Natural Bond Orbital Analysis. J. Phys. Chem. 1988, 92 (15), 4306-4313. 10.1021/j100326a013

Carpenter, J. E.; Weinhold, F., Torsion Vibration Interactions In Hydrogen-Peroxide .1. Calculation Of The Trans-Barrier For OH Overtone Excitations Up To V = 8. J. Phys. Chem. 1988, 92 (15), 4295-4306. 10.1021/j100326a012

Carpenter, J. E.; Weinhold, F., Analysis Of The Geometry Of The Hydroxymethyl Radical By The Different Hybrids For Different Spins Natural Bond Orbital Procedure. Journal of Molecular Structure-Theochem 1988, 46, 41-62.

Blair, J. T.; Weisshaar, J. C.; Weinhold, F., The 2ag Excited-State Of (CO)2+. J. Chem. Phys. 1988, 88 (2), 1467-1468. 10.1063/1.454740

Seiler, P.; Weisman, G. R.; Glendening, E. D.; Weinhold, F.; Johnson, V. B.; Dunitz, J. D., Observation of an Eclipsed C sp3‐CH3 Bond in a Tricyclic Orthoamide; Experimental and Theoretical Evidence for CH ⃛O Hydrogen Bonds. Angewandte Chemie International Edition in English 1987, 26 (11), 1175-1177. 10.1002/anie.198711751

Blair, J. T.; Weisshaar, J. C.; Carpenter, J. E.; Weinhold, F., Photodissociation Of (CO)2+ – Theoretical-Studies Of Ground 2bu And Excited 2bg Potential-Energy Surfaces. J. Chem. Phys. 1987, 87 (1), 392-410. 10.1063/1.453584

Reed, A. E.; Weinhold, F.; Curtiss, L. A.; Pochatko, D. J., Natural Bond Orbital Analysis Of Molecular-Interactions – Theoretical-Studies Of Binary Complexes Of HF, H2O, NH3, N-2, O-2, F2, CO, And CO2 With HF, H2O, And NH3. J. Chem. Phys. 1986, 84 (10), 5687-5705. 10.1063/1.449928

Reed, A. E.; Weinhold, F., Some remarks on the C–H bond dipole moment. The Journal of Chemical Physics 1986, 84 (4), 2428-2430. 10.1063/1.450359

Reed, A. E.; Weinhold, F., On The Role Of D Orbitals In SF6. Journal of the American Chemical Society 1986, 108 (13), 3586-3593. 10.1021/ja00273a006

Curtiss, L. A.; Melendres, C. A.; Reed, A. E.; Weinhold, F., Theoretical-Studies Of O-2(-)-(H2O)N Clusters. J. Comput. Chem. 1986, 7 (3), 294-305. 10.1002/jcc.540070307

Carpenter, J. E.; Weinhold, F., Torsion-vibration interactions in overtone excited states of hydrogen peroxide. J. Phys. Chem. 1986, 90 (24), 6405-6408. 10.1021/j100282a001

Reed, A. E.; Weinstock, R. B.; Weinhold, F., Natural-Population Analysis. J. Chem. Phys. 1985, 83 (2), 735-746. 10.1063/1.449486

Reed, A. E.; Weinhold, F.; Weiss, R.; Macheleid, J., Nature Of The Contact Ion-Pair CCl3+Cl- – A Theoretical-Study. J. Phys. Chem. 1985, 89 (12), 2688-2694. 10.1021/j100258a051

Reed, A. E.; Weinhold, F., Natural Bond Orbital Analysis Program. QCPE Bulletin 1985, 5, 141-142.

Reed, A. E.; Weinhold, F., A Theoretical-Model Of Bonding In Hyperlithiated Carbon-Compounds. Journal of the American Chemical Society 1985, 107 (7), 1919-1921. 10.1021/ja00293a020

Reed, A. E.; Weinhold, F., Natural Localized Molecular-Orbitals. J. Chem. Phys. 1985, 83 (4), 1736-1740. 10.1063/1.449360

Nelsen, S. F.; Blackstock, S. C.; Yumibe, N. P.; Frigo, T. B.; Carpenter, J. E.; Weinhold, F., Syn And Anti Bent Hydrazine Radical Cations – Effect Of Sigma,Pi-Mixing On Spectral Properties. Journal of the American Chemical Society 1985, 107 (1), 143-149. 10.1021/ja00287a026

Curtiss, L. A.; Pochatko, D. J.; Reed, A. E.; Weinhold, F., Investigation Of The Differences In Stability Of The OC … HFAnd CO … HF Complexes. J. Chem. Phys. 1985, 82 (6), 2679-2687. 10.1063/1.448265

Reed, A. E.; Weinhold, F., Natural Bond Orbital Analysis Of Near-Hartree-Fock Water Dimer. J. Chem. Phys. 1983, 78 (6), 4066-4073. 10.1063/1.445134

Wesenberg, G.; Weinhold, F., Coupling Of Internal Rotations In Propane-Like Molecules. International Journal of Quantum Chemistry 1982, 21 (2), 487-509. 10.1002/qua.560210212

Weinhold, F., Mass Polarization And Breit-Pauli Corrections For The Polarizability Of He-4. J. Phys. Chem. 1982, 86 (7), 1111-1116. 10.1021/j100396a013

Tyrrell, J.; Weinstock, R. B.; Weinhold, F., Bond-Antibond Analysis Of Internal-Rotation Barriers In Glyoxal And Related Molecules – Where Indo Fails. International Journal of Quantum Chemistry 1981, 19 (5), 781-791. 10.1002/qua.560190509

Moiseyev, N.; Certain, P. R.; Weinhold, F., Complex-Coordinate Calculations With Complex Basis-Sets. Phys. Rev. A 1981, 24 (3), 1254-1259. 10.1103/PhysRevA.24.1254

Weinhold, F., BONDO. In Quantum Chemistry Program Exchange, Indiana University: 1980; Vol. No. 408.

Rives, A. B.; Weinhold, F., Natural Hybrid Orbitals – Abinitio SCF And CI Results For CO And NiCO. International Journal of Quantum Chemistry 1980, 17, 201-209.

Nelsen, S. F.; Kessel, C. R.; Brien, D. J.; Weinhold, F., 9-(9-Borabicyclo 3.3.1 Nonyl)-9-Azabicyclo 3.3.1 Nonane Radical Cation – A Failure Of Bredt Rule Kinetic Stabilization. J. Org. Chem. 1980, 45 (11), 2116-2119. 10.1021/jo01299a018

Moiseyev, N.; Weinhold, F., Criteria Of Accuracy Of Resonance Eigenvalues. International Journal of Quantum Chemistry 1980, 17 (6), 1201-1211. 10.1002/qua.560170614

Foster, J. P.; Weinhold, F., Natural Hybrid Orbitals. Journal of the American Chemical Society 1980, 102 (24), 7211-7218. 10.1021/ja00544a007

Corcoran, C. T.; Weinhold, F., Antisymmetrization Effects In Bond-Orbital Models Of Internal-Rotation Barriers. J. Chem. Phys. 1980, 72 (4), 2866-2868. 10.1063/1.439385

1970-1979

Weinhold, F., Variation-Perturbation Approach To Complex Eigenvalues Of Resonance States. J. Phys. Chem. 1979, 83 (11), 1517-1520. 10.1021/j100474a030

Moiseyev, N.; Weinhold, F., Electron-Correlation Effects In The Positions And Widths Of 2-Electron Auto-Ionizing Resonances. Phys. Rev. A 1979, 20 (1), 27-31. 10.1103/PhysRevA.20.27

Brunck, T. K.; Weinhold, F., Quantum-Mechanical Studies On The Origin Of Barriers To Internal-Rotation About Single Bonds. Journal of the American Chemical Society 1979, 101 (7), 1700-1709. 10.1021/ja00501a009

Weinhold, F.; Robinson, P. D., Bivariational Calculations Of Bounds On Complex-Frequency Polarizabilities. J. Chem. Phys. 1978, 68 (6), 2915-2921. 10.1063/1.436090

Weinhold, F., Geometrical Aspects of Equilibrium Thermodynamics. In Theoretical Chemistry: Advances and Perspectives, Eyring, H.; Henderson, D., Eds. Academic Press: New York, NY, 1978; Vol. 3, pp 15-54. 10.1016/B978-0-12-681903-8.50008-4

Moiseyev, N.; Certain, P. R.; Weinhold, F., Resonance Properties Of Complex-Rotated Hamiltonians. Mol. Phys. 1978, 36 (6), 1613-1630. 10.1080/00268977800102631

Moiseyev, N.; Certain, P. R.; Weinhold, F., Complex-Coordinate Studies Of Helium Auto-Ionizing Resonances. International Journal of Quantum Chemistry 1978, 14 (6), 727-736. 10.1002/qua.560140604

Bruch, L. W.; Corcoran, C. T.; Weinhold, F., Dipole-Moment Of 3 Identical Spherical Atoms. Mol. Phys. 1978, 35 (5), 1205-1210. 10.1080/00268977800100891

Glover, R. M.; Weinhold, F., G+K1sigmag+ Double-Minimum Excited-State Of H-2. J. Chem. Phys. 1977, 66 (1), 303-305. 10.1063/1.433624

Glover, R. M.; Weinhold, F., Imaginary-Frequency Polarizability And Vanderwaals Force Constants Of 2-Electron Atoms, With Rigorous Bounds. J. Chem. Phys. 1977, 66 (1), 191-198. 10.1063/1.433653

Glover, R. M.; Weinhold, F., Dynamic Polarizabilities Of Metastable 2-1,3s Excited-States Of He And Li+, With Rigorous Upper And Lower Bounds. J. Chem. Phys. 1977, 66 (1), 185-190. 10.1063/1.433652

Weinhold, F.; Brunck, T. K., Principle Of Maximum Overlap. Journal of the American Chemical Society 1976, 98 (13), 3745-3749. 10.1021/ja00429a001

Weinhold, F., Partitioning Technique for Determinantal Equations. In Quantum Science: Methods and Structure. A Tribute to Per-Olov Löwdin, Calais, J.; O., G.; J., L.; Y., Ö., Eds. Plenum Press: New York, NY, 1976; pp 307-314. 10.1007/978-1-4757-1659-7_20

Weinhold, F., Thermodynamics and geometry. Physics Today 1976, 29 (3), 23-30. 10.1063/1.3023366

Weinhold, F., Metric geometry of equilibrium thermodynamics. V. Aspects of heterogeneous equilibrium. The Journal of Chemical Physics 1976, 65 (2), 559-564. 10.1063/1.433136

Langhoff, P. W.; Corcoran, C. T.; Sims, J. S.; Weinhold, F.; Glover, R. M., Moment-Theory Investigations Of Photoabsorption And Dispersion Profiles In Atoms And Ions. Phys. Rev. A 1976, 14 (3), 1042-1056. 10.1103/PhysRevA.14.1042

Glover, R. M.; Weinhold, F., Dynamic Polarizabilities Of 2-Electron Atoms, With Rigorous Upper And Lower Bounds. J. Chem. Phys. 1976, 65 (11), 4913-4926. 10.1063/1.432967

Brunck, T. K.; Weinhold, F., Conceptual model of “through-bonds” interactions. Journal of the American Chemical Society 1976, 98 (15), 4392-4393. 10.1021/ja00431a008

Weinhold, F., Metric geometry of equilibrium thermodynamics. IV. Vector-algebraic evaluation of thermodynamic derivatives. The Journal of Chemical Physics 1975, 63 (6), 2496-2501. 10.1063/1.431637

Weinhold, F., Metric geometry of equilibrium thermodynamics. The Journal of Chemical Physics 1975, 63 (6), 2479-2483. 10.1063/1.431689

Weinhold, F., Metric geometry of equilibrium thermodynamics. III. Elementary formal structure of a vector-algebraic representation of equilibrium thermodynamics. The Journal of Chemical Physics 1975, 63 (6), 2488-2495. 10.1063/1.431636

Weinhold, F., Metric geometry of equilibrium thermodynamics. II. Scaling, homogeneity, and generalized Gibbs-Duhem relations. The Journal of Chemical Physics 1975, 63 (6), 2484-2487. 10.1063/1.431635

Anderson, M. T.; Weinhold, F., Bounds to the lifetime of the Ar XVII 2ÂS3 state. Phys. Rev. A 1975, 11 (2), 442-445. 10.1103/PhysRevA.11.442

Anderson, M. T.; Weinhold, F., Dipole oscillator strengths, with rigorous limits of error, for He and Li+. Phys. Rev. A 1974, 9 (1), 118-128. 10.1103/PhysRevA.9.118

Anderson, M. T.; Weinhold, F., Relative accuracy of length and velocity forms in oscillator-strength calculations. Phys. Rev. A 1974, 10 (5), 1457-1463. 10.1103/PhysRevA.10.1457

Weinhold, F., Variational calculation of continuum corrections to overlap. The Journal of Chemical Physics 1973, 59 (1), 355-362.

Chong, D. P.; Weinhold, F., Lower Bounds to Expectation Values: Two-Electron Atoms. Can. J. Chem. 1973, 51 (2), 260-264. 10.1139/v73-038

Weinhold, F.; Chinen, A. B., Variational wavefunctions for H2+. The Journal of Chemical Physics 1972, 56 (8), 3798-3801.

Weinhold, F., Electric Polarizabilities of Two-Electron Atoms by a Lower-Bound Procedure. Proceedings of the Royal Society A: Mathematical, Physical and Engineering Sciences 1972, 327 (1569), 209-227. 10.1098/rspa.1972.0041

Weinhold, F., Upper and Lower Bounds to Quantum-Mechanical Properties. Adv. Quantum Chem. 1972, 6, 299-331. 10.1016/S0065-3276(08)60549-3

Wang, P. S. C.; Weinhold, F., Upper and lower bounds to excited states of two-electron atoms. The Journal of Chemical Physics 1972, 57 (4), 1738-1745.

Weinhold, F.; Wang, P. S. C., On a formula of Braun and Rebane for variational bounds to overlap. International Journal of Quantum Chemistry 1971, 5 (2), 215-220. 10.1002/qua.560050207

Weinhold, F., Remarks on the calculation of upper and lower limits to quantum-mechanical properties. International Journal of Quantum Chemistry 1971, 5 (S5), 721-728. 10.1002/qua.560050881

Weinhold, F., Calculation of upper and lower bounds to oscillator strengths. The Journal of Chemical Physics 1971, 54 (5), 1874-1881.

Weinhold, F., Dickinson energy of H2+. The Journal of Chemical Physics 1971, 54 (2), 521-529.

Weinhold, F., Variational upper and lower bounds to dipole transition moments. Phys. Rev. Lett. 1970, 25 (14), 907-909. 10.1103/PhysRevLett.25.907

Weinhold, F., Variational extensions of lower bounds to expectation values. Phys. Rev. A 1970, 1 (1), 122-124. 10.1103/PhysRevA.1.122

Weinhold, F., Criteria of accuracy of approximate wavefunctions. Journal of Mathematical Physics 1970, 11 (7), 2127-2138.

1967-1969

Weinhold, F., Remark on lower bounds to eigenvalues. International Journal of Quantum Chemistry 1969, 3 (3), 371-373. 10.1002/qua.560030310

Weinhold, F., Inequalities for multipole dispersion interactions. The Journal of Chemical Physics 1969, 50 (10), 4136-4137.

Weinhold, F., New formulas for lower bounds to expectation values. Physical Review 1969, 183 (1), 142-147. 10.1103/PhysRev.183.142

Weinhold, F., Upper and lower bounds to the van der Waals interactions between atoms. Journal of Physics B: Atomic and Molecular Physics 1969, 2 (5), 517-520. 10.1088/0022-3700/2/5/301

Weinhold, F.; Wilson Jr, E. B., N-Representability and the Pauli Exclusion Principle for Fermion Pair Distributions. In Reduced Density Matrices with Applications to Physical and Chemical Systems, Coleman, A. J.; Erdahl, R. M., Eds. Queen’s University: Kingston, Ontario, Canada, 1968; Vol. 11, pp 71-82.

Weinhold, F., Upper and lower bounds to quantum-mechanical sum rules. Journal of Physics A: General Physics 1968, 1 (6), 655-660. 10.1088/0305-4470/1/6/304

Weinhold, F., Lower bounds to expectation values. Journal of Physics A: General Physics 1968, 1 (3), 305-313. 10.1088/0305-4470/1/3/301

Weinhold, F., Improved lower bounds to expectation values. Journal of Physics A: General Physics 1968, 1 (5), 535-538. 10.1088/0305-4470/1/5/304

Weinhold, F.; Wilson Jr, E. B., Reduced density matrices of atoms and molecules. II. On the N-representability problem. The Journal of Chemical Physics 1967, 47 (7), 2298-2311.

Weinhold, F.; Wilson Jr, E. B., Reduced density matrices of atoms and molecules. I. The 2 matrix of double-occupancy, configuration-interaction wavefunctions for singlet states. The Journal of Chemical Physics 1967, 46 (7), 2752-2758.

Weinhold, F., Improved Lower Bounds to the Overlap Integral of an Approximate Wavefunction with the True Wavefunction. The Journal of Chemical Physics 1967, 46 (6), 2448-2449. 10.1063/1.1841062