All Faculty and Research Staff Publications

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1998
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.
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.
1995
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.
Suidan L, Badenhoop JK, Glendening ED, Weinhold F. COMMON TEXTBOOK AND TEACHING MISREPRESENTATIONS OF LEWIS STRUCTURES. Journal of Chemical Education. 1995 ;72:583-586.
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.
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.
1994
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.
Edison AS, Weinhold F, Westler WM, Markley JL. 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 ;4:543-551.
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. Lewis Concept In Modern Quantum Chemistry. Mendeleev Chemistry Journal. 1994 ;38:5-11.
Kuramshina GM, Weinhold F, Pentin YA. Regularized ab initio Force Fields of 1, 2-Dichloroethane trans and gauche Conformers. Russian Journal of Physical Chemistry. 1994 ;68:1828-1836.
Kuramshina GM, Weinhold F, , Pentin YA, Yagola AG. Regularized force fields of molecules based on ab initio quantum chemical calculations. Russian Journal of Physical Chemistry. 1994 ;68:358-370.
Zimmerman HE, Weinhold F. Use of Hüeckel Methodology with ab Initio Molecular Orbitals: Polarizabilities and Prediction of Organic Reactions. Journal of the American Chemical Society. 1994 ;116:1579-1580.
1990
Glendening E, Reed AE, Carpenter JE, Weinhold F. NBO 3.0. Abstracts of Papers - American Chemical Society. 1990 :with program manual.

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