Publications

Perlt E, von Domaros M, Kirchner B, Ludwig R, Weinhold F. Predicting the Ionic Product of Water. Scientific Reports. 2017;7.
Landis CR, Weinhold F. 18-Electron Rule and the 3c/4e Hyperbonding Saturation Limit. Journal of Computational Chemistry. 2016;37:237-241.
Zhang GQ, Li H, Weinhold F, Chen DZ. 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;18:8015-8026.
Weinhold F, Landis CR, Glendening ED. What is NBO analysis and how is it useful?. International Reviews in Physical Chemistry. 2016;35:399-440.
Weinhold F, Klein RA. Improved General Understanding of the Hydrogen-Bonding Phenomena: A Reply. Angewandte Chemie-International Edition. 2015;54:2600-2602.
Landis CR, Hughes RP, Weinhold F. Bonding Analysis of TM(cAAC)(2) (TM = Cu, Ag, and Au) and the Importance of Reference State. Organometallics. 2015;34:3442-3449.
Zhang GQ, Yue HJ, Weinhold F, Wang H, Li H, Chen DZ. Resonance Character of Copper/Silver/Gold Bonding in Small MoleculeMX (X=F, Cl, Br, CH3, CF3) Complexes. Chemphyschem. 2015;16:2424-2431.
Landis CR, Weinhold F. The NBO View of Chemical Bonding. In: Frenking G, Shaik S. Chemical Bond: Fundamental Aspects of Chemical Bonding. Wiley; 2014. pp. 91-119.
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, Klein RA. What is a hydrogen bond? Resonance covalency in the supramolecular domain. Chemistry Education Research and Practice. 2014;15:276-285.
Weinhold F. Kinetics and Mechanism of Water Cluster Equilibria. Journal of Physical Chemistry B. 2014;118:7792-7798.
Weinhold F, Klein RA. Anti-Electrostatic Hydrogen Bonds. Angewandte Chemie-International Edition. 2014;53:11214-11217.
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.
Zimmerman HE, Weinhold F. Natural Bond-Bond Polarizability: A Huckel-Like Electronic Delocalization Index. Journal of Organic Chemistry. 2013;78:1844-1850.
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;135:5762-5767.
Landis CR, Weinhold F. 3c/4e (sigma)over-cap-Type Long-Bonding: A Novel Transitional Motif toward the Metallic De localization Limit. Inorganic Chemistry. 2013;52:5154-5166.
Glendening ED, Landis CR, Weinhold F. NBO 6.0: Natural bond orbital analysis program. Journal of Computational Chemistry. 2013;34:1429-1437.
Weinhold F, Landis CR. Discovering Chemistry With Natural Bond Orbitals. Hoboken, NJ: Wiley; 2012.
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.
Weinhold F. Natural bond critical point analysis: Quantitative relationships between natural bond orbital-based and QTAIM-based topological descriptors of chemical bonding. Journal of Computational Chemistry. 2012;33:2440-2449.
Weinhold F. Natural bond orbital analysis: A critical overview of relationships to alternative bonding perspectives. Journal of Computational Chemistry. 2012;33:2363-2379.
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.
Glendening ED, Landis CR, Weinhold F. Natural bond orbital methods. Wiley Interdisciplinary Reviews-Computational Molecular Science. 2012;2:1-43.
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.
Weinhold F, West R. The nature of the silicon-oxygen bond. Organometallics. 2011;30:5815-5824.
Landis CR, Weinhold F. Natural bond orbitals and lewis-like structures of copper blue proteins. Model. Mol. Prop. 2011;:77-89.
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.
Weinhold F, Landis CR. High bond orders in metal-metal bonding. Science. 2007;316:61-63.
Landis CR, Weinhold F. Valence and extra-valence orbitals in main group and transition metal bonding. Journal of Computational Chemistry. 2007;28:198-203.
Hernandez-Soto H, Weinhold F, Francisco JS. Radical hydrogen bonding: Origin of stability of radical-molecule complexes. Journal of Chemical Physics. 2007;127.
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.
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.
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.
Weinhold F, Landis CR. Valency and bonding : a natural bond orbital donor-acceptor perspective. Cambridge, UK ; New York: Cambridge University Press; 2005. p. ix, 749 p.
Weinhold F. Comments on Purser's article: "Lewis structures are models for predicting molecular structure, not electronic structure". Journal of Chemical Education. 2005;82:NIL_3-NIL_4.
Weinhold F. Natural bond orbital analysis of photochemical excitation, with illustrative applications to vinoxy radical. Computational Methods In Photochemistry. 2005;13:393-476.
Alabugin IV, Manoharan M, Weinhold F. Blue-shifted and red-shifted hydrogen bonds in hypervalent rare-gas FRg-H center dot center dot center dot Y sandwiches. Journal of Physical Chemistry A. 2004;108:4720-4730.
Hansen MJ, Wendt MA, Weinhold F. Tests of quantum cluster equilibrium (QCE)-based computational methods for describing formic acid clustering. Molecular Physics. 2003;101:1147-1153.
Bruch LW, Weinhold F. Nuclear motion and Breit-Pauli corrections to the diamagnetism of atomic helium (vol 117, pg 3243, 2002). Journal of Chemical Physics. 2003;119:638.
Alabugin IV, 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;125:5973-5987.
Weinhold F. Rebuttal to the Bickelbaupt-Baerends case for steric repulsion causing the staggered conformation of ethane. Angewandte Chemie-International Edition. 2003;42:4188-4194.
Wilkens SJ, Westler WM, Weinhold F, Markley JL. 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;124:1190-1191.
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. Journal of the American Chemical Society. 2002;124:14373-14381.
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;216:659-674.
Hansen MJ, Wendt MA, Weinhold F, Farrar TC. Experimental and theoretical spin-spin coupling constants for N-15 formamide. Molecular Physics. 2002;100:2807-2814.
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.
Bruch LW, Weinhold F. Nuclear motion and Breit-Pauli corrections to the diamagnetism of atomic helium. Journal of Chemical Physics. 2002;117:3243-3247.
Weinhold F, Landis CR. Natural bond orbitals and extensions of localized bonding concepts. Chemistry Education: Research and Practice in Europe. 2001;2:91-104.
Weinhold F. Chemistry: A new twist on molecular shape. Nature. 2001;411:539-541.
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. 2001;123:12026-12036.
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.
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.
Weinhold F. Chemical bonding as a superposition phenomenon. Journal of Chemical EducationJournal of Chemical Education. 1999;76:1141-1146.
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.
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.
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.
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.
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.
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.
Glendening ED, Weinhold F. Natural resonance theory: I. General formalism. Journal of Computational ChemistryJournal of Computational Chemistry. 1998;19:593-609.
Glendening ED, Weinhold F. Natural Resonance Theory: II. Natural bond order and valency. Journal of Computational ChemistryJournal of Computational Chemistry. 1998;19:610-627.
Glendening ED, Badenhoop JK, Weinhold F. Natural resonance theory: III. Chemical applications. Journal of Computational ChemistryJournal of Computational Chemistry. 1998;19:628-646.
Weinhold F. Natural Bond Orbital Methods. Schreiner PR. Wiley; 1998. pp. 1792-1811.
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.
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.
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.
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.
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.
Badenhoop JK, Weinhold F. Natural bond orbital analysis of steric interactions. Journal of Chemical Physics. 1997;107:5406-5421.
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.
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.
Suidan L, Badenhoop JK, Glendening ED, Weinhold F. COMMON TEXTBOOK AND TEACHING MISREPRESENTATIONS OF LEWIS STRUCTURES. Journal of Chemical Education. 1995;72:583-586.
Nemukhin AV, Topol IA, Weinhold F. STRUCTURE OF MAGNESIUM CLUSTER GRIGNARD-REAGENTS. Inorganic Chemistry. 1995;34:2980-2983.
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.
Ludwig R, Weinhold F, Farrar TC. TEMPERATURE-DEPENDENCE OF HYDROGEN-BONDING IN NEAT, LIQUID FORMAMIDE. Journal of Chemical Physics. 1995;103:3636-3642.
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.
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.
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.
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.
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.
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.
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.
Nemukhin AV, Weinhold F. BORON OXIDES - ABINITIO STUDIES WITH NATURAL BOND ORBITAL ANALYSIS. Journal of Chemical Physics. 1993;98:1329-1335.
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.
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.
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.
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.
Reed AE, Weinhold F. NATURAL BOND ORBITAL ANALYSIS OF INTERNAL-ROTATION BARRIERS AND RELATED PHENOMENA. Israel Journal of Chemistry. 1991;31:277-285.
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.
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.
Weinhold F, Carpenter JE. The Natural Bond Orbital Lewis Structure Concept for Molecules, Radicals, and Radical Ions. In: Naaman R, Vager Z. Springer; 1988. pp. 227-236.
Weinhold F, Carpenter JE. SOME REMARKS ON NONORTHOGONAL ORBITALS IN QUANTUM-CHEMISTRY. Theochem-Journal of Molecular Structure. 1988;42:189-202.
Reed AE, Curtiss LA, Weinhold F. INTERMOLECULAR INTERACTIONS FROM A NATURAL BOND ORBITAL, DONOR-ACCEPTOR VIEWPOINT. Chemical Reviews. 1988;88:899-926.
Carpenter JE, Weinhold F. TRANSFERABILITY OF NATURAL BOND ORBITALS. Journal of the American Chemical Society. 1988;110:368-372.
Carpenter JE, Weinhold F. TORSION VIBRATION INTERACTIONS IN HYDROGEN-PEROXIDE .2. NATURAL BOND ORBITAL ANALYSIS. Journal of Physical Chemistry. 1988;92:4306-4313.
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.
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.
Blair JT, Weisshaar JC, Weinhold F. THE 2AG EXCITED-STATE OF (CO)2+. Journal of Chemical Physics. 1988;88:1467-1468.
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.
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.
Reed AE, Weinhold F. ON THE ROLE OF D ORBITALS IN SF6. Journal of the American Chemical Society. 1986;108:3586-3593.
Curtiss LA, Melendres CA, Reed AE, Weinhold F. THEORETICAL-STUDIES OF O-2(-)-(H2O)N CLUSTERS. Journal of Computational Chemistry. 1986;7:294-305.
Reed AE, Weinstock RB, Weinhold F. NATURAL-POPULATION ANALYSIS. Journal of Chemical Physics. 1985;83:735-746.
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.
Reed AE, Weinhold F. A THEORETICAL-MODEL OF BONDING IN HYPERLITHIATED CARBON-COMPOUNDS. Journal of the American Chemical Society. 1985;107:1919-1921.
Reed AE, Weinhold F. NATURAL LOCALIZED MOLECULAR-ORBITALS. Journal of Chemical Physics. 1985;83:1736-1740.
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.
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.
Reed AE, Weinhold F. NATURAL BOND ORBITAL ANALYSIS OF NEAR-HARTREE-FOCK WATER DIMER. Journal of Chemical Physics. 1983;78:4066-4073.
Wesenberg G, Weinhold F. COUPLING OF INTERNAL ROTATIONS IN PROPANE-LIKE MOLECULES. International Journal of Quantum Chemistry. 1982;21:487-509.
Weinhold F. MASS POLARIZATION AND BREIT-PAULI CORRECTIONS FOR THE POLARIZABILITY OF HE-4. Journal of Physical Chemistry. 1982;86:1111-1116.
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.
Moiseyev N, Certain PR, Weinhold F. COMPLEX-COORDINATE CALCULATIONS WITH COMPLEX BASIS-SETS. Physical Review A. 1981;24:1254-1259.
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.
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.
Moiseyev N, Weinhold F. CRITERIA OF ACCURACY OF RESONANCE EIGENVALUES. International Journal of Quantum Chemistry. 1980;17:1201-1211.
Foster JP, Weinhold F. NATURAL HYBRID ORBITALS. Journal of the American Chemical Society. 1980;102:7211-7218.
Corcoran CT, Weinhold F. ANTISYMMETRIZATION EFFECTS IN BOND-ORBITAL MODELS OF INTERNAL-ROTATION BARRIERS. Journal of Chemical Physics. 1980;72:2866-2868.
Weinhold F. VARIATION-PERTURBATION APPROACH TO COMPLEX EIGENVALUES OF RESONANCE STATES. Journal of Physical Chemistry. 1979;83:1517-1520.
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.
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.
Weinhold F, Robinson PD. BIVARIATIONAL CALCULATIONS OF BOUNDS ON COMPLEX-FREQUENCY POLARIZABILITIES. Journal of Chemical Physics. 1978;68:2915-2921.
Moiseyev N, Certain PR, Weinhold F. RESONANCE PROPERTIES OF COMPLEX-ROTATED HAMILTONIANS. Molecular Physics. 1978;36:1613-1630.
Moiseyev N, Certain PR, Weinhold F. COMPLEX-COORDINATE STUDIES OF HELIUM AUTO-IONIZING RESONANCES. International Journal of Quantum Chemistry. 1978;14:727-736.
Bruch LW, Corcoran CT, Weinhold F. DIPOLE-MOMENT OF 3 IDENTICAL SPHERICAL ATOMS. Molecular Physics. 1978;35:1205-1210.
Glover RM, Weinhold F. G+K1SIGMAG+ DOUBLE-MINIMUM EXCITED-STATE OF H-2. Journal of Chemical Physics. 1977;66:303-305.
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.
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.
Weinhold F, Brunck TK. PRINCIPLE OF MAXIMUM OVERLAP. Journal of the American Chemical Society. 1976;98:3745-3749.
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.
Glover RM, Weinhold F. DYNAMIC POLARIZABILITIES OF 2-ELECTRON ATOMS, WITH RIGOROUS UPPER AND LOWER BOUNDS. Journal of Chemical Physics. 1976;65:4913-4926.