All Faculty and Research Staff Publications

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1995
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.
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.
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: Powis I, Baer T, Ng CY High Resolution Laser Photoionization and Photoelectron Studies. High Resolution Laser Photoionization and Photoelectron Studies. New York, NY: Wiley; 1995. pp. 331-367.
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.
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.
Nemukhin AV, Topol IA, Weinhold F. STRUCTURE OF MAGNESIUM CLUSTER GRIGNARD-REAGENTS. Inorganic Chemistry. 1995 ;34:2980-2983.
Ludwig R, Weinhold F, Farrar TC. TEMPERATURE-DEPENDENCE OF HYDROGEN-BONDING IN NEAT, LIQUID FORMAMIDE. Journal of Chemical Physics. 1995 ;103:3636-3642.
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.
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.
1997
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.
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.
Badenhoop JK, Weinhold F. Natural bond orbital analysis of steric interactions. Journal of Chemical Physics. 1997 ;107:5406-5421.
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.
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.
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.
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.
1998
Kuramshina GM, Weinhold F, Pentin YA. Ab initio and regularized force fields of haloethanes: CH3CH2Cl, CH3CHCl2, CH3CF2Cl, and CH3CFCl2. Journal of Chemical Physics. 1998 ;109:7286-7299.
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.
Wilkens SJ, Xia B, Volkman BF, Weinhold F, Markley JL, Westler WM. 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 ;102:8300-8305.
Weinhold F. Natural Bond Orbital Methods Schreiner PR. 1998 ;3:1792-1811.
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.
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.
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.
Weinhold F. Quantum cluster equilibrium theory of liquids: General theory and computer implementation. Journal of Chemical Physics. 1998 ;109:367-372.
Weinhold F. Quantum cluster equilibrium theory of liquids: Illustrative application to water. Journal of Chemical Physics. 1998 ;109:373-384.
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, 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, 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.
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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