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Weinhold F, Landis CR. Discovering Chemistry With Natural Bond Orbitals. Wiley; 2012. |
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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. |
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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. |
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Landis CR, Weinhold F. Comments on "Is It Time To Retire the Hybrid Atomic Orbital?". Journal of Chemical Education. 2012;89:570-572. |
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Glendening ED, Landis CR, Weinhold F. Natural bond orbital methods. Wiley Interdisciplinary Reviews: Computational Molecular Science. 2012;2:1–42. |
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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):2440-9. |
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Weinhold F. Natural bond orbital analysis: a critical overview of relationships to alternative bonding perspectives. J Comput Chem. 2012;33(30):2363-79. |
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Landis CR, Weinhold F. Natural Bond Orbitals and Lewis-like Structures of Cu Blue Proteins. In: Modeling of Molecular Properties. Wiley; 2011. |
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Weinhold F, West R. The Nature of the Silicon-Oxygen Bond. Organometallics. 2011;30:5815-5824. |
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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. |
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Weinhold F. Classical and Geometrical Theory of Chemical and Phase Thermodynamics. John Wiley; 2009. |
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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. |
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Landis CR, Weinhold F. Valence and extra-valence orbitals in main group and transition metal bonding. Journal of Computational Chemistry. 2007;28:198-203. |
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Weinhold F, Landis CR. High bond orders in metal-metal bonding. Science. 2007;316:61-63. |
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Bell MJ, Lau KC, Krisch MJ, Bennett DIG, Butler LJ, Weinhold F. Characterization of the methoxy carbonyl radical formed via photolysis of methyl chloroformate at 193.3 nm. Journal of Physical Chemistry A. 2007;111:1762-1770. |
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Hernandez-Soto H, Weinhold F, Francisco JS. Radical hydrogen bonding: Origin of stability of radical-molecule complexes. Journal of Chemical Physics. 2007;127. |
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Weinhold F, Bent HA. 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. 2007;84:1145. |
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Weinhold F. Resonance Character of Hydrogen-Bonding Interactions in Water and Other H-Bonded Species. In: Peptide Solvation and H-Bonds: Advances in Protein Chemistry. Elsevier; 2006. p. 121-155. |
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Burnette RR, 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. Journal of Physical Chemistry A. 2006;110:8832-8839. |
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Wilke JJ, Weinhold F. Resonance bonding patterns of peroxide chemistry: Cyclic three-center hyperbonding in "phosphadioxirane" intermediates. Journal of the American Chemical Society. 2006;128:11850. |
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Landis CR, Weinhold F. Origin of Trans-Bent Geometries in Maximally Bonded Transition Metal and Main Group Molecules. Journal of the American Chemical Society [Internet]. 2006;128:7335-7345. Available from: http://pubs.acs.org/doi/abs/10.1021/ja060992u |
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Landis CR, Weinhold F. Origin of trans-bent geometries in maximally bonded transition metal and main group molecules. J Am Chem Soc. 2006;128(22):7335-45. |
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Weinhold F, Landis CR. Valency and Bonding: A Natural Bond Orbital Donor-Acceptor Perspective. Cambridge, U.K.: Cambridge University Press,; 2005. |
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Weinhold F. Natural Bond Orbital Analysis of Photochemical Excitation, With Illustrative Applications to Vinoxy Radical. In: Computational Methods in Organic Photochemistry: Molecular and Supramolecular Photochemistry. Taylor & Francis; 2005. p. 393-476. |
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Wilkens SJ, Westler WM, Markley JL, Weinhold F. Natural J-coupling analysis: Interpretation of scalar J-couplings in terms of natural bond orbitals. Journal of the American Chemical Society. 2005;13:393-476. |
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Alabugin IV, Manoharan M, Weinhold F. Blue-Shifted and Red-Shifted Hydrogen Bonds in Hypervalent Rare-Gas FRg−H···Y Sandwiches. The Journal of Physical Chemistry A. 2004;108:4720-4730. |
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Weinhold F. Rebuttal to the Bickelhaupt–Baerends Case for Steric Repulsion Causing the Staggered Conformation of Ethane. Angewandte Chemie International Edition. 2003;42:4188–4194. |
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Alabugin IV, Manoharan M, Peabody S, Weinhold F. Electronic basis of improper hydrogen bonding: a subtle balance of hyperconjugation and rehybridization. J Am Chem Soc. 2003;125(19):5973-87. |
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DeRider ML, Wilkens SJ, Waddell MJ, Bretscher LE, Weinhold F, Raines RT, et al. 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;124:2497-2505. |
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Wilkens SJ, Westler WM, Weinhold F, Markley JL. Trans-Hydrogen-Bond h2JNN and h1JNH Couplings in the DNA A−T Base Pair: Natural Bond Orbital Analysis. Journal of the American Chemical Society [Internet]. 2002;124:1190-1191. Available from: http://pubs.acs.org/doi/abs/10.1021/ja017169c |
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Hansen MJ, Wendt MA, Weinhold F, Farrar TC. Experimental and theoretical spin-spin coupling constants for [15N] formamide. Molecular Physics. 2002;100:2807-2814. |
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Ludwig R, Weinhold F. Quantum Cluster Equilibrium Theory of Liquids: Isotopically Substituted QCE/3-21G Model Water. Z. Phys. Chem. 2002;(216):659-674. |
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Bruch LW, Weinhold F. Nuclear motion and Breit–Pauli corrections to the diamagnetism of atomic helium. The Journal of Chemical Physics. 2002;117:3243-3247. |
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Ludwig R, Behler J, Klink B, Weinhold F. Molecular Composition of Liquid Sulfur. Angewandte Chemie International Edition. 2002;41:3199–3202. |
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DeRider ML, Wilkens SJ, Waddell MJ, Bretscher LE, Weinhold F, Raines RT, et al. Collagen stability: insights from NMR spectroscopic and hybrid density functional computational investigations of the effect of electronegative substituents on prolyl ring conformations. J Am Chem Soc. 2002;124(11):2497-505. |
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Westler WM, Weinhold F, Markley JL. Quantum chemical calculations on structural models of the catalytic site of chymotrypsin: comparison of calculated results with experimental data from NMR spectroscopy. J Am Chem Soc. 2002;124(48):14373-81. |
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Weinhold F. Chemistry: A new twist on molecular shape. Nature (London, United Kingdom). 2001;411:539-541. |
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Weinhold F, Landis CR. Natural bond orbitals and extensions of localized bonding concepts. Chemistry Education: Research and Practice in Europe. 2001;2:91-104. |
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Weinhold F, Landis CR. NATURAL BOND ORBITALS AND EXTENSIONS OF LOCALIZED BONDING CONCEPTS. Chem. Educ. Res. Pract. [Internet]. 2001;2:91-104. Available from: http://dx.doi.org/10.1039/B1RP90011K |
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Ludwig R, Weinhold F. Quantum cluster equilibrium theory of liquids: light and heavy QCE/3-21G model water. Phys. Chem. Chem. Phys. 2000;2:1613-1619. |
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Bruch LW, Weinhold F. Diamagnetism of helium. The Journal of Chemical Physics. 2000;113:8667-8670. |
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Ludwig R, Weinhold F, Farrar TC. Quantum cluster equilibrium theory of liquids: molecular clusters and thermodynamics of liquid ethanol. Molecular Physics. 1999;97:465-477. |
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Ludwig R, Weinhold F, Farrar TC. Quantum cluster equilibrium theory of liquids: temperature dependent chemical shifts, quadrupole coupling constants and vibrational frequencies in liquid ethanol. Molecular Physics. 1999;97:479-486. |
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Ludwig R, Weinhold F. Quantum cluster equilibrium theory of liquids: Freezing of QCE/3-21G water to tetrakaidecahedral ``Bucky-ice''. The Journal of Chemical Physics. 1999;110:508-515. |
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Badenhoop JK, Weinhold F. Natural steric analysis of internal rotation barriers. International Journal of Quantum Chemistry. 1999;72:269–280. |
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Weinhold F. Chemical Bonding as a Superposition Phenomenon. Journal of Chemical Education. 1999;76:1141. |
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Goodman L, Pophristic V, Weinhold F. Origin of Methyl Internal Rotation Barriers. Accounts of Chemical Research. 1999;32:983-993. |
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Weinhold F. Natural Bond Orbital Methods. In: Encyclopedia of Computational Chemistry. Chichester, U.K.: John Wiley & Sons,; 1998. p. 1792-1811. |
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Casey CP, Brady JT, Boller TM, Weinhold F, Hayashi RK. Protonation of rhenium alkyne complexes produces eta(3)-allyl rhenium complexes via observable 1-metallacyclopropene intermediates. Journal of the American Chemical Society. 1998;120:12500-12511. |
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Ludwig R, Reis O, Winter R, Weinhold F, Farrar TC. 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;102:9312-9318. |
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Ludwig R, Weinhold F, Farrar TC. Quantum cluster equilibrium theory of liquids part I: Molecular clusters and thermodynamics of liquid ammonia. Berichte Der Bunsen-Gesellschaft-Physical Chemistry Chemical Physics. 1998;102:197-204. |
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Ludwig R, Weinhold F, Farrar TC. 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;102:205-212. |
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Wendt MA, Meiler J, Weinhold F, Farrar TC. Solvent and concentration dependence of the hydroxyl chemical shift of methanol. Molecular Physics. 1998;93:145-151. |
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Wendt MA, Weinhold F, Farrar TC. Critical test of quantum cluster equilibrium theory: Formic acid at B3LYP/6-31+G* hybrid density functional level. Journal of Chemical Physics. 1998;109:5945-5947. |
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Glendening ED, Weinhold F. Natural resonance theory: I. General formalism. Journal of Computational Chemistry. 1998;19:593–609. |
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Glendening ED, Weinhold F. Natural resonance theory: II. Natural bond order and valency. Journal of Computational Chemistry. 1998;19:610–627. |
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Glendening ED, Badenhoop JK, Weinhold F. Natural resonance theory: III. Chemical applications. Journal of Computational Chemistry. 1998;19:628–646. |
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Kuramshina GM, Weinhold F, Pentin YA. Ab initio and regularized force fields of haloethanes: CH[sub 3]CH[sub 2]Cl, CH[sub 3]CHCl[sub 2], CH[sub 3]CF[sub 2]Cl, and CH[sub 3]CFCl[sub 2]. The Journal of Chemical Physics. 1998;109:7286-7299. |
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Wilkens SJ, Xia B, Weinhold F, Markley JL, Westler WM. 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;120:4806-4814. |
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Weinhold F. Quantum cluster equilibrium theory of liquids: General theory and computer implementation. The Journal of Chemical Physics. 1998;109:367-372. |
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Bohmann JA, Weinhold F, Farrar TC. Natural chemical shielding analysis of nuclear magnetic resonance shielding tensors from gauge-including atomic orbital calculations. Journal of Chemical Physics. 1997;107:1173-1184. |
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Ludwig R, Weinhold F, Farrar TC. Structure of liquid N-methylacetamide: Temperature dependence of NMR chemical shifts and quadrupole coupling constants. Journal of Physical Chemistry A. 1997;101:8861-8870. |
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Ludwig R, Weinhold F, Farrar TC. Theoretical study of hydrogen bonding in liquid and gaseous N-methylformamide. Journal of Chemical Physics. 1997;107:499-507. |
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Badenhoop JK, Weinhold F. Natural bond orbital analysis of steric interactions. Journal of Chemical Physics. 1997;107:5406-5421. |
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Badenhoop JK, Weinhold F. Natural steric analysis: Ab initio van der Waals radii of atoms and ions. Journal of Chemical Physics. 1997;107:5422-5432. |
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Moiseyev N, Weinhold F. High harmonic generation spectra of neutral helium by the complex-scaled (t,t') method: Role of dynamical electron correlation. Physical Review Letters. 1997;78:2100-2103. |
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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. |
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Kuramshina GM, Weinhold F. Constraints on the values of force constants for molecular force field models based on ab initio calculations. Journal of Molecular Structure. 1997;410–411:457 - 461. |
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Ludwig R, Weinhold F, Farrar TC. Effective O-17 quadrupole moments for the calibrated computation of quadrupole coupling parameters at different levels of theory. Journal of Chemical Physics. 1996;105:8223-8230. |
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Eiden GC, Lu KT, Badenhoop J, Weinhold F, Weisshaar JC. Threshold photoionization spectra of benzyl radical: Cation vibrational states and ab initio calculations. Journal of Chemical Physics. 1996;104:8886-8895. |
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Lu KT, Eiden GC, Badenhoop JK, Weinhold F, Weisshaar JC. Low-frequency Torsional and Vibrational Motions in Toluene+, Phenylsilane+, and Benzyl+: Experiments and Ab Initio Calculations. In: High Resolution Laser Photoionization and Photoelectron Studies. New York: Wiley; 1995. p. 331-367. |
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Lu K-T, Eiden GC, Badenhoop JK, Weinhold F, Weisshaar JC. Low frequency torsional and vibrational motions in toluene+, phenylsilane+, and benzyl+: experiments and ab initio calculations. In: Current Topics in Ion Chemistry and Physics, Vol. IV: Highly Resolved Laser Photoionization and Photoelectron Studies. Wiley & Sons; 1995. |
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King BF, Farrar TC, 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. Journal of Chemical Physics. 1995;103:348-352. |
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Ludwig R, Weinhold F, Farrar TC. EXPERIMENTAL AND THEORETICAL DETERMINATION OF THE TEMPERATURE-DEPENDENCE OF DEUTERON AND OXYGEN QUADRUPOLE COUPLING-CONSTANTS OF LIQUID WATER. Journal of Chemical Physics. 1995;103:6941-6950. |
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Ludwig R, Weinhold F, Farrar TC. TEMPERATURE-DEPENDENCE OF HYDROGEN-BONDING IN NEAT, LIQUID FORMAMIDE. Journal of Chemical Physics. 1995;103:3636-3642. |
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Ludwig R, Weinhold F, Farrar TC. EXPERIMENTAL AND THEORETICAL-STUDIES OF HYDROGEN-BONDING IN NEAT, LIQUID FORMAMIDE. Journal of Chemical Physics. 1995;102:5118-5125. |
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Edison AS, Markley JL, Weinhold F. AB-INITIO CALCULATIONS OF PROTIUM DEUTERIUM FRACTIONATION FACTORS IN O2H5+ CLUSTERS. Journal of Physical Chemistry. 1995;99:8013-8016. |
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Edison AS, Weinhold F, Markley JL. THEORETICAL-STUDIES OF PROTIUM DEUTERIUM FRACTIONATION FACTORS AND COOPERATIVE HYDROGEN-BONDING IN PEPTIDES. Journal of the American Chemical Society. 1995;117:9619-9624. |
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King BF, Weinhold F. STRUCTURE AND SPECTROSCOPY OF (HCN)(N) CLUSTERS - COOPERATIVE AND ELECTRONIC DELOCALIZATION EFFECTS IN C-H-CENTER-DOT-CENTER-DOT-CENTER-DOT-N HYDROGEN-BONDING. Journal of Chemical Physics. 1995;103:333-347. |
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Lu KT, Weinhold F, Weisshaar JC. UNDERSTANDING BARRIERS TO INTERNAL-ROTATION IN SUBSTITUTED TOLUENES AND THEIR CATIONS. Journal of Chemical Physics. 1995;102:6787-6805. |
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Nemukhin AV, Topol IA, Weinhold F. STRUCTURE OF MAGNESIUM CLUSTER GRIGNARD-REAGENTS. Inorganic Chemistry. 1995;34:2980-2983. |
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Suidan L, Badenhoop JK, Glendening ED, Weinhold F. COMMON TEXTBOOK AND TEACHING MISREPRESENTATIONS OF LEWIS STRUCTURES. Journal of Chemical Education. 1995;72:583-586. |
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Kuramshina GM, Weinhold F, Kochikov IV, Yagola AG, Pentin YA. JOINT TREATMENT OF AB-INITIO AND EXPERIMENTAL-DATA IN MOLECULAR-FORCE FIELD CALCULATIONS WITH TIKHONOVS METHOD OF REGULARIZATION. Journal of Chemical Physics. 1994;100:1414-1424. |
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Zimmerman HE, Weinhold F. Use of Hueckel Methodology with ab Initio Molecular Orbitals: Polarizabilities and Prediction of Organic Reactions. Journal of the American Chemical Society. 1994;116:1579-1580. |
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Edison AS, Markley JL, 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;4:519-542. |
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Edison AS, Markley JL, Weinhold F. Calculations of one-, two- and three-bond nuclear spin-spin couplings in a model peptide and correlations with experimental data. J Biomol NMR. 1994;4(4):519-42. |
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Edison AS, Markley JL, Weinhold F. CALCULATION OF NUCLEAR SPIN-SPIN COUPLING-CONSTANTS WITH AB-INITIO MOLECULAR-ORBITAL WAVE-FUNCTIONS. Journal of Physical Chemistry. 1993;97:11657-11665. |
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Glendening ED, Faust R, Streitwieser A, Vollhardt KPC, Weinhold F. THE ROLE OF DELOCALIZATION IN BENZENE. Journal of the American Chemical Society. 1993;115:10952-10957. |
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Nemukhin AV, Weinhold F. BORON OXIDES - ABINITIO STUDIES WITH NATURAL BOND ORBITAL ANALYSIS. Journal of Chemical Physics. 1993;98:1329-1335. |
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Nemukhin AV, Weinhold F. STRUCTURES OF THE ALUMINUM-OXIDES STUDIED BY ABINITIO METHODS WITH NATURAL BOND ORBITAL ANALYSIS. Journal of Chemical Physics. 1992;97:3420-3430. |
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Nemukhin AV, Weinhold F. NATURAL BOND ORBITALS IN MULTICONFIGURATIONAL EXPANSIONS - LOCAL TREATMENT OF ELECTRON CORRELATION IN MOLECULES. Journal of Chemical Physics. 1992;97:1095-1108. |
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Eiden GC, Weinhold F, Weisshaar JC. PHOTOELECTRON-SPECTROSCOPY OF FREE-RADICALS WITH CM-1 RESOLUTION - THE BENZYL CATION. Journal of Chemical Physics. 1991;95:8665-8668. |
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Reed AE, Weinhold F. NATURAL BOND ORBITAL ANALYSIS OF INTERNAL-ROTATION BARRIERS AND RELATED PHENOMENA. Israel Journal of Chemistry. 1991;31:277-285. |
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Rensberger KJ, Blair JT, Weinhold F, Crim FF. EXPERIMENTAL AND THEORETICAL-STUDY OF THE RELAXATION OF VIBRATIONALLY EXCITED HF BY NO AND CO. Journal of Chemical Physics. 1989;91:1688-1696. |
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Weinhold F, J.E. C. The Natural Bond Orbital Lewis Structure Concept for Molecules, Radicals, and Radical Ions. In: Proceedings of the International Workshop on the Structure of Small Molecules and Ions. New York: Plenum; 1988. p. 227-236. |
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Blair JT, Weisshaar JC, Weinhold F. THE 2AG EXCITED-STATE OF (CO)2+. Journal of Chemical Physics. 1988;88:1467-1468. |
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Carpenter JE, 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. |
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Carpenter JE, Weinhold F. TORSION VIBRATION INTERACTIONS IN HYDROGEN-PEROXIDE .1. CALCULATION OF THE TRANS-BARRIER FOR OH OVERTONE EXCITATIONS UP TO V = 8. Journal of Physical Chemistry. 1988;92:4295-4306. |
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Carpenter JE, Weinhold F. TORSION VIBRATION INTERACTIONS IN HYDROGEN-PEROXIDE .2. NATURAL BOND ORBITAL ANALYSIS. Journal of Physical Chemistry. 1988;92:4306-4313. |
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Carpenter JE, Weinhold F. TRANSFERABILITY OF NATURAL BOND ORBITALS. Journal of the American Chemical Society. 1988;110:368-372. |
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Reed AE, Curtiss LA, Weinhold F. INTERMOLECULAR INTERACTIONS FROM A NATURAL BOND ORBITAL, DONOR-ACCEPTOR VIEWPOINT. Chemical Reviews. 1988;88:899-926. |
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Weinhold F, Carpenter JE. SOME REMARKS ON NONORTHOGONAL ORBITALS IN QUANTUM-CHEMISTRY. Theochem-Journal of Molecular Structure. 1988;42:189-202. |
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Carpenter JE, Weinhold F. Torsion-vibration interactions in hydrogen peroxide. 1. Calculation of the trans barrier for hydroxyls overtone excitations up to v = 8. The Journal of Physical Chemistry. 1988;92:4295-4306. |
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Carpenter JE, Weinhold F. Torsion-vibration interactions in hydrogen peroxide. 2. Natural bond orbital analysis. The Journal of Physical Chemistry. 1988;92:4306-4313. |
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Blair JT, Weisshaar JC, Carpenter JE, Weinhold F. PHOTODISSOCIATION OF (CO)2+ - THEORETICAL-STUDIES OF GROUND 2BU AND EXCITED 2BG POTENTIAL-ENERGY SURFACES. Journal of Chemical Physics. 1987;87:392-410. |
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Seiler P, Weisman GR, Glendening ED, Weinhold F, Johnson VB, Dunitz JD. 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;26:1175–1177. |
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Curtiss LA, Melendres CA, Reed AE, Weinhold F. THEORETICAL-STUDIES OF O-2(-)-(H2O)N CLUSTERS. Journal of Computational Chemistry. 1986;7:294-305. |
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Reed AE, Weinhold F. ON THE ROLE OF D ORBITALS IN SF6. Journal of the American Chemical Society. 1986;108:3586-3593. |
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Reed AE, Weinhold F, Curtiss LA, Pochatko DJ. 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. Journal of Chemical Physics. 1986;84:5687-5705. |
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Reed AE, Weinhold F. Some remarks on the C–H bond dipole moment. The Journal of Chemical Physics. 1986;84:2428-2430. |
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Nelsen SF, Blackstock SC, Yumibe NP, Frigo TB, Carpenter JE, Weinhold F. SYN AND ANTI BENT HYDRAZINE RADICAL CATIONS - EFFECT OF SIGMA,PI-MIXING ON SPECTRAL PROPERTIES. Journal of the American Chemical Society. 1985;107:143-149. |
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Curtiss LA, Pochatko DJ, Reed AE, Weinhold F. INVESTIGATION OF THE DIFFERENCES IN STABILITY OF THE OC .. HF AND CO .. HF COMPLEXES. Journal of Chemical Physics. 1985;82:2679-2687. |
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Reed AE, Weinhold F. NATURAL LOCALIZED MOLECULAR-ORBITALS. Journal of Chemical Physics. 1985;83:1736-1740. |
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Reed AE, Weinhold F. A THEORETICAL-MODEL OF BONDING IN HYPERLITHIATED CARBON-COMPOUNDS. Journal of the American Chemical Society. 1985;107:1919-1921. |
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Reed AE, Weinhold F, Weiss R, Macheleid J. NATURE OF THE CONTACT ION-PAIR CCL3+CL- - A THEORETICAL-STUDY. Journal of Physical Chemistry. 1985;89:2688-2694. |
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Reed AE, Weinstock RB, Weinhold F. NATURAL-POPULATION ANALYSIS. Journal of Chemical Physics. 1985;83:735-746. |
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Reed AE, Weinhold F. NATURAL BOND ORBITAL ANALYSIS OF NEAR-HARTREE-FOCK WATER DIMER. Journal of Chemical Physics. 1983;78:4066-4073. |
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Weinhold F. MASS POLARIZATION AND BREIT-PAULI CORRECTIONS FOR THE POLARIZABILITY OF HE-4. Journal of Physical Chemistry. 1982;86:1111-1116. |
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Wesenberg G, Weinhold F. COUPLING OF INTERNAL ROTATIONS IN PROPANE-LIKE MOLECULES. International Journal of Quantum Chemistry. 1982;21:487-509. |
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Moiseyev N, Certain PR, Weinhold F. COMPLEX-COORDINATE CALCULATIONS WITH COMPLEX BASIS-SETS. Physical Review A. 1981;24:1254-1259. |
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Tyrrell J, Weinstock RB, Weinhold F. BOND-ANTIBOND ANALYSIS OF INTERNAL-ROTATION BARRIERS IN GLYOXAL AND RELATED MOLECULES - WHERE INDO FAILS. International Journal of Quantum Chemistry. 1981;19:781-791. |
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A.B. R, Weinhold F. Natural Hybrid Orbitals: Ab Initio SCF and CI Results for CO and NiCO. In: Intern. J. Quantum Chem. Symp. 1980. p. 201-209. |
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Nelsen SF, Kessel CR, Brien DJ, Weinhold F. 9-(9-BORABICYCLO 3.3.1 NONYL)-9-AZABICYCLO 3.3.1 NONANE RADICAL CATION - A FAILURE OF BREDT RULE KINETIC STABILIZATION. Journal of Organic Chemistry. 1980;45:2116-2119. |
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Corcoran CT, Weinhold F. ANTISYMMETRIZATION EFFECTS IN BOND-ORBITAL MODELS OF INTERNAL-ROTATION BARRIERS. Journal of Chemical Physics. 1980;72:2866-2868. |
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Foster JP, Weinhold F. NATURAL HYBRID ORBITALS. Journal of the American Chemical Society. 1980;102:7211-7218. |
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Moiseyev N, Weinhold F. CRITERIA OF ACCURACY OF RESONANCE EIGENVALUES. International Journal of Quantum Chemistry. 1980;17:1201-1211. |
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Rives AB, Weinhold F. NATURAL HYBRID ORBITALS - ABINITIO SCF AND CI RESULTS FOR CO AND NICO. International Journal of Quantum Chemistry. 1980;17:201-209. |
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Brunck TK, Weinhold F. QUANTUM-MECHANICAL STUDIES ON THE ORIGIN OF BARRIERS TO INTERNAL-ROTATION ABOUT SINGLE BONDS. Journal of the American Chemical Society. 1979;101:1700-1709. |
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Moiseyev N, Weinhold F. ELECTRON-CORRELATION EFFECTS IN THE POSITIONS AND WIDTHS OF 2-ELECTRON AUTO-IONIZING RESONANCES. Physical Review A. 1979;20:27-31. |
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Weinhold F. VARIATION-PERTURBATION APPROACH TO COMPLEX EIGENVALUES OF RESONANCE STATES. Journal of Physical Chemistry. 1979;83:1517-1520. |
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Weinhold F. Geometrical Aspects of Equilibrium Thermodynamics. In: Theoretical Chemistry: Advances and Perspectives. New York: Academic Press; 1978. p. 15-54. |
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Bruch LW, Corcoran CT, Weinhold F. DIPOLE-MOMENT OF 3 IDENTICAL SPHERICAL ATOMS. Molecular Physics. 1978;35:1205-1210. |
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Moiseyev N, Certain PR, Weinhold F. COMPLEX-COORDINATE STUDIES OF HELIUM AUTO-IONIZING RESONANCES. International Journal of Quantum Chemistry. 1978;14:727-736. |
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Moiseyev N, Certain PR, Weinhold F. RESONANCE PROPERTIES OF COMPLEX-ROTATED HAMILTONIANS. Molecular Physics. 1978;36:1613-1630. |
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Weinhold F, Robinson PD. BIVARIATIONAL CALCULATIONS OF BOUNDS ON COMPLEX-FREQUENCY POLARIZABILITIES. Journal of Chemical Physics. 1978;68:2915-2921. |
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Glover RM, Weinhold F. DYNAMIC POLARIZABILITIES OF METASTABLE 2-1,3S EXCITED-STATES OF HE AND LI+, WITH RIGOROUS UPPER AND LOWER BOUNDS. Journal of Chemical Physics. 1977;66:185-190. |
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Glover RM, Weinhold F. IMAGINARY-FREQUENCY POLARIZABILITY AND VANDERWAALS FORCE CONSTANTS OF 2-ELECTRON ATOMS, WITH RIGOROUS BOUNDS. Journal of Chemical Physics. 1977;66:191-198. |
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Glover RM, Weinhold F. G+K1SIGMAG+ DOUBLE-MINIMUM EXCITED-STATE OF H-2. Journal of Chemical Physics. 1977;66:303-305. |
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Weinhold F. Partitioning Technique for Determinantal Equations. In: Quantum Science, A Tribute to Per-Olov Löwdin. New York: Plenum; 1976. p. 307-314. |
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Glover RM, Weinhold F. DYNAMIC POLARIZABILITIES OF 2-ELECTRON ATOMS, WITH RIGOROUS UPPER AND LOWER BOUNDS. Journal of Chemical Physics. 1976;65:4913-4926. |
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Langhoff PW, Corcoran CT, Sims JS, Weinhold F, Glover RM. MOMENT-THEORY INVESTIGATIONS OF PHOTOABSORPTION AND DISPERSION PROFILES IN ATOMS AND IONS. Physical Review A. 1976;14:1042-1056. |
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Weinhold F, Brunck TK. PRINCIPLE OF MAXIMUM OVERLAP. Journal of the American Chemical Society. 1976;98:3745-3749. |
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Weinhold F. Thermodynamics and geometry. Physics Today. 1976;29:23-30. |
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Weinhold F. Geometric representation of equilibrium thermodynamics. Accounts of Chemical Research. 1976;9:236-240. |
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Brunck TK, Weinhold F. Conceptual model of "through-bonds" interactions. Journal of the American Chemical Society. 1976;98:4392-4393. |
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Weinhold F. Metric geometry of equilibrium thermodynamics. V. Aspects of heterogeneous equilibrium. The Journal of Chemical Physics. 1976;65:559-564. |
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Anderson MT, Weinhold F. Bounds to the lifetime of the Ar XVII $2 ^{3}S$ state. Phys. Rev. A. 1975;11:442–445. |
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Weinhold F. Metric geometry of equilibrium thermodynamics. The Journal of Chemical Physics. 1975;63:2479-2483. |
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Weinhold F. Metric geometry of equilibrium thermodynamics. II. Scaling, homogeneity, and generalized Gibbs–Duhem relations. The Journal of Chemical Physics. 1975;63:2484-2487. |
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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;63:2488-2495. |
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Weinhold F. Metric geometry of equilibrium thermodynamics. IV. Vector-algebraic evaluation of thermodynamic derivatives. The Journal of Chemical Physics. 1975;63:2496-2501. |
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Anderson MT, Weinhold F. Dipole oscillator strengths, with rigorous limits of error, for He and Li+. Phys. Rev. A. 1974;9:118–128. |
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Anderson MT, Weinhold F. Relative accuracy of length and velocity forms in oscillator-strength calculations. Phys. Rev. A. 1974;10:1457–1463. |
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Chong DP, Weinhold F. Lower Bounds to Expectation Values: Two-Electron Atoms. Canadian Journal of Chemistry. 1973;51:260-264. |
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Weinhold F. Variational calculation of continuum corrections to overlap. The Journal of Chemical Physics. 1973;59:355-362. |
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Weinhold F. Upper and Lower Bounds to Quantum-Mechanical Properties. In: Advances in Quantum Chemistry. New York: Academic Press; 1972. p. 299-331. |
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Weinhold F. Electric Polarizabilities of Two-Electron Atoms by a Lower-Bound Procedure. Proceedings of the Royal Society of London. A. Mathematical and Physical Sciences. 1972;327:209-227. |
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Weinhold F, Chinen AB. Variational Wavefunctions for H[sub 2][sup +]. The Journal of Chemical Physics. 1972;56:3798-3801. |
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Wang PSC, Weinhold F. Upper and Lower Bounds to Excited States of Two-Electron Atoms. The Journal of Chemical Physics. 1972;57:1738-1745. |
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Weinhold F. Dickinson Energy of H[sub 2][sup + ]. The Journal of Chemical Physics. 1971;54:530-532. |
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Weinhold F, Wang PSC. On a formula of Braun and Rebane for variational bounds to overlap. International Journal of Quantum Chemistry. 1971;5:215–220. |
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Weinhold F. Calculation of Upper and Lower Bounds to Oscillator Strengths. The Journal of Chemical Physics. 1971;54:1874-1881. |
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Weinhold F. Remarks on the calculation of upper and lower limits to quantum-mechanical properties. International Journal of Quantum Chemistry. 1971;5:721–728. |
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Weinhold F. Variational Extensions of Lower Bounds to Expectation Values. Phys. Rev. A. 1970;1:122–124. |
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Weinhold F. Criteria of Accuracy of Approximate Wavefunctions. Journal of Mathematical Physics. 1970;11:2127-2138. |
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Weinhold F. Variational Upper and Lower Bounds to Dipole Transition Moments. Phys. Rev. Lett. 1970;25:907–909. |
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Weinhold F. Upper and lower bounds to the van der Waals interactions between atoms. Journal of Physics B: Atomic and Molecular Physics. 1969;2:517. |
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Weinhold F. Remark on lower bounds to eigenvalues. International Journal of Quantum Chemistry. 1969;3:751–751. |
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Weinhold F. Inequalities for Multipole Dispersion Interactions. The Journal of Chemical Physics. 1969;50:4136-4137. |
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Weinhold F. New Formulas for Lower Bounds to Expectation Values. Phys. Rev. 1969;183:142–147. |
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Weinhold F, E.B. W. N-Representability and the Pauli Exclusion Principle for Fermion Pair Distributions. In: Reduced Density Matrices with Applications to Physical and Chemical Systems. Kingston, Ontario, Canada: Queen’s University; 1968. p. 71-82. |
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Weinhold F. Lower bounds to expectation values. Journal of Physics A: General Physics. 1968;1:305. |
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Weinhold F. Improved lower bounds to expectation values. Journal of Physics A: General Physics. 1968;1:535. |
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Weinhold F. Upper and lower bounds to quantum-mechanical sum rules. Journal of Physics A: General Physics. 1968;1:655. |
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Weinhold F. Improved Lower Bounds to the Overlap Integral of an Approximate Wavefunction with the True Wavefunction. The Journal of Chemical Physics. 1967;46:2448-2449. |
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Weinhold F, E. Bright Wilson J. 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;46:2752-2758. |
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Weinhold F, E. Bright Wilson J. Reduced Density Matrices of Atoms and Molecules. II. On the N-Representability Problem. The Journal of Chemical Physics. 1967;47:2298-2311. |
