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Results: 1-25 | 26-39 |
Results: 26-39/39
AB-INITIO IGLO CALCULATIONS OF P-31 NMR SHIELDING TENSORS OF THIOPHOSPHORYL COMPOUNDS .1. DITHIADIPHOSPHETANES AND DITHIOXOPHOSPHORANES
Authors: KRUGER K GROSSMANN G FLEISCHER U FRANKE R KUTZELNIGG W
Citation: K. Kruger et al., AB-INITIO IGLO CALCULATIONS OF P-31 NMR SHIELDING TENSORS OF THIOPHOSPHORYL COMPOUNDS .1. DITHIADIPHOSPHETANES AND DITHIOXOPHOSPHORANES, Magnetic resonance in chemistry, 32(10), 1994, pp. 596-604
COMMENT ON THEORETICAL CALCULATIONS OF THE NUCLEAR MAGNETIC SHIELDINGTENSORS FOR THE ETHYLENIC CARBON-ATOMS IN CYCLOPROPENES
Authors: VANWULLEN C FLEISCHER U KUTZELNIGG W
Citation: C. Vanwullen et al., COMMENT ON THEORETICAL CALCULATIONS OF THE NUCLEAR MAGNETIC SHIELDINGTENSORS FOR THE ETHYLENIC CARBON-ATOMS IN CYCLOPROPENES, Molecular physics, 81(6), 1994, pp. 1373-1382
CONFORMATIONAL EFFECTS ON C-13-NMR CHEMICAL-SHIFTS OF AN AMORPHOUS POLYMER - AN AB-INITIO STUDY BY THE IGLO METHOD
Authors: BORN R SPIESS HW KUTZELNIGG W FLEISCHER U SCHINDLER M
Citation: R. Born et al., CONFORMATIONAL EFFECTS ON C-13-NMR CHEMICAL-SHIFTS OF AN AMORPHOUS POLYMER - AN AB-INITIO STUDY BY THE IGLO METHOD, Macromolecules, 27(6), 1994, pp. 1500-1504
COUPLED-CLUSTER THEORY THAT TAKES CARE OF THE CORRELATION CUSP BY INCLUSION OF LINEAR TERMS IN THE INTERELECTRONIC COORDINATES
Authors: NOGA J KUTZELNIGG W
Citation: J. Noga et W. Kutzelnigg, COUPLED-CLUSTER THEORY THAT TAKES CARE OF THE CORRELATION CUSP BY INCLUSION OF LINEAR TERMS IN THE INTERELECTRONIC COORDINATES, The Journal of chemical physics, 101(9), 1994, pp. 7738-7762
POTENTIAL-ENERGY SURFACE OF THE H-3(-STATE IN THE NEIGHBORHOOD OF THEMINIMUM WITH MICROHARTREE ACCURACY AND VIBRATIONAL FREQUENCIES DERIVED FROM IT() GROUND)
Authors: ROHSE R KUTZELNIGG W JAQUET R KLOPPER W
Citation: R. Rohse et al., POTENTIAL-ENERGY SURFACE OF THE H-3(-STATE IN THE NEIGHBORHOOD OF THEMINIMUM WITH MICROHARTREE ACCURACY AND VIBRATIONAL FREQUENCIES DERIVED FROM IT() GROUND), The Journal of chemical physics, 101(3), 1994, pp. 2231-2243
THEORY OF THE EXPANSION OF WAVE-FUNCTIONS IN A GAUSSIAN-BASIS
Authors: KUTZELNIGG W
Citation: W. Kutzelnigg, THEORY OF THE EXPANSION OF WAVE-FUNCTIONS IN A GAUSSIAN-BASIS, International journal of quantum chemistry, 51(6), 1994, pp. 447-463
P-31 SOLID-STATE NMR-STUDY OF IMINOPHOSPHINES - INFLUENCE OF ELECTRONIC-STRUCTURE AND CONFIGURATION OF THE DOUBLE-BOND ON PHOSPHORUS SHIELDING
Authors: GUDAT D HOFFBAUER W NIECKE E SCHOELLER WW FLEISCHER U KUTZELNIGG W
Citation: D. Gudat et al., P-31 SOLID-STATE NMR-STUDY OF IMINOPHOSPHINES - INFLUENCE OF ELECTRONIC-STRUCTURE AND CONFIGURATION OF THE DOUBLE-BOND ON PHOSPHORUS SHIELDING, Journal of the American Chemical Society, 116(16), 1994, pp. 7325-7331
IGLO STUDY OF BENZENE AND SOME OF ITS ISOMERS AND RELATED MOLECULES -SEARCH FOR EVIDENCE OF THE RING CURRENT MODEL
Authors: FLEISCHER U KUTZELNIGG W LAZZERETTI P MUHLENKAMP V
Citation: U. Fleischer et al., IGLO STUDY OF BENZENE AND SOME OF ITS ISOMERS AND RELATED MOLECULES -SEARCH FOR EVIDENCE OF THE RING CURRENT MODEL, Journal of the American Chemical Society, 116(12), 1994, pp. 5298-5306
IGLO CALCULATIONS OF PHOSPHORUS NMR CHEMICAL-SHIFTS
Authors: FLEISCHER U KUTZELNIGG W
Citation: U. Fleischer et W. Kutzelnigg, IGLO CALCULATIONS OF PHOSPHORUS NMR CHEMICAL-SHIFTS, Phosphorus, sulfur and silicon and the related elements, 77(1-4), 1993, pp. 657-660
STATIONARY PERTURBATION-THEORY .2. ELECTRON CORRELATION AND ITS EFFECT ON PROPERTIES
Authors: KUTZELNIGG W
Citation: W. Kutzelnigg, STATIONARY PERTURBATION-THEORY .2. ELECTRON CORRELATION AND ITS EFFECT ON PROPERTIES, Theoretica Chimica Acta, 86(1-2), 1993, pp. 41-81
DETERMINATION OF SURFACTANTS OF THE P-31- CHEMICAL SHIFT OF P4O6SN WHERE N = 0-4 AND ITS RELATIONSHIP TO THE STRUCTURE
Authors: JANSEN M FRICK F HOFFBAUER W GRIMMER AR KUTZELNIGG W FLEISCHER U
Citation: M. Jansen et al., DETERMINATION OF SURFACTANTS OF THE P-31- CHEMICAL SHIFT OF P4O6SN WHERE N = 0-4 AND ITS RELATIONSHIP TO THE STRUCTURE, Naturwissenschaften, 80(10), 1993, pp. 465-468
CONFIGURATION-INTERACTION CALCULATIONS WITH TERMS LINEAR IN THE INTERELECTRONIC COORDINATE FOR THE GROUND-STATE OF H3- A BENCHMARK STUDY( )
Authors: ROHSE R KLOPPER W KUTZELNIGG W
Citation: R. Rohse et al., CONFIGURATION-INTERACTION CALCULATIONS WITH TERMS LINEAR IN THE INTERELECTRONIC COORDINATE FOR THE GROUND-STATE OF H3- A BENCHMARK STUDY( ), The Journal of chemical physics, 99(11), 1993, pp. 8830-8839
THE MC-IGLO METHOD
Authors: VANWULLEN C KUTZELNIGG W
Citation: C. Vanwullen et W. Kutzelnigg, THE MC-IGLO METHOD, Chemical physics letters, 205(6), 1993, pp. 563-571
H-1-NMR CHEMICAL-SHIFT AND INTRINSIC ACIDITY OF HYDROXYL-GROUPS - AB-INITIO CALCULATIONS ON CATALYTICALLY ACTIVE-SITES AND GAS-PHASE MOLECULES
Authors: FLEISCHER U KUTZELNIGG W BLEIBER A SAUER J
Citation: U. Fleischer et al., H-1-NMR CHEMICAL-SHIFT AND INTRINSIC ACIDITY OF HYDROXYL-GROUPS - AB-INITIO CALCULATIONS ON CATALYTICALLY ACTIVE-SITES AND GAS-PHASE MOLECULES, Journal of the American Chemical Society, 115(17), 1993, pp. 7833-7838
Risultati: 1-25 | 26-39 |