All Faculty and Research Staff Publications

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2002
DeRider ML, Wilkens SJ, Waddell MJ, Bretscher LE, Weinhold F, Raines RT, Markley JL. 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.
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.
Ludwig R, Behler J, Klink B, Weinhold F. Molecular composition of liquid sulfur. Angewandte Chemie - International Edition. 2002 ;41:3199-3202.
Bruch LW, Weinhold F. Nuclear motion and Breit-Pauli corrections to the diamagnetism of atomic helium. Journal of Chemical Physics. 2002 ;117:3243-3247.
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.
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.
1998
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.
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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