All Faculty and Research Staff Publications

Export 227 results:
Filters: Author is F Weinhold  [Clear All Filters]
1980
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.
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.
1988
Blair JT, Weisshaar JC, Weinhold F. THE 2AG EXCITED-STATE OF (CO)2+. Journal of Chemical Physics. 1988 ;88:1467-1468.
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.
Reed AE, Curtiss LA, Weinhold F. INTERMOLECULAR INTERACTIONS FROM A NATURAL BOND ORBITAL, DONOR-ACCEPTOR VIEWPOINT. Chemical Reviews. 1988 ;88:899-926.
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.
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. TORSION VIBRATION INTERACTIONS IN HYDROGEN-PEROXIDE .2. NATURAL BOND ORBITAL ANALYSIS. Journal of Physical Chemistry. 1988 ;92:4306-4313.
Carpenter JE, Weinhold F. TRANSFERABILITY OF NATURAL BOND ORBITALS. Journal of the American Chemical Society. 1988 ;110:368-372.
1990
Glendening E, Reed AE, Carpenter JE, Weinhold F. NBO 3.0. Abstracts of Papers - American Chemical Society. 1990 :with program manual.
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.

Pages