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THE CLUSTER ANION SI-9(4-)
Authors: VONSCHNERING HG SOMER M KAUPP M CARRILLOCABRERA W BAITINGER M SCHMEDING A GRIN Y
Citation: Hg. Vonschnering et al., THE CLUSTER ANION SI-9(4-), ANGEWANDTE CHEMIE-INTERNATIONAL EDITION, 37(17), 1998, pp. 2359-2361
REDETERMINATION OF THE CRYSTAL-STRUCTURE OF SODIUM VANADATE, ALPHA'-NAV2O5
Authors: VONSCHNERING HG GRIN Y KAUPP M SOMER M KREMER RK JEPSEN O CHATTERJI T WEIDEN M
Citation: Hg. Vonschnering et al., REDETERMINATION OF THE CRYSTAL-STRUCTURE OF SODIUM VANADATE, ALPHA'-NAV2O5, ZEITSCHRIFT FUR KRISTALLOGRAPHIE-NEW CRYSTAL STRUCTURES, 213(2), 1998, pp. 246-246
THE NONOCTAHEDRAL STRUCTURES OF D(0), D(1), AND D(2) HEXAMETHYL COMPLEXES
Authors: KAUPP M
Citation: M. Kaupp, THE NONOCTAHEDRAL STRUCTURES OF D(0), D(1), AND D(2) HEXAMETHYL COMPLEXES, Chemistry (Weinheim), 4(9), 1998, pp. 1678-1686
THE UNUSUAL FLUXIONAL STRUCTURE OF TETRAMETHYLOXOTUNGSTEN - QUANTUM-CHEMICAL STRUCTURE PREDICTIONS FOR THE D(0) AND D(1) COMPLEXES [MOR4] (M = W, RE, R = H, CH3)
Authors: KAUPP M
Citation: M. Kaupp, THE UNUSUAL FLUXIONAL STRUCTURE OF TETRAMETHYLOXOTUNGSTEN - QUANTUM-CHEMICAL STRUCTURE PREDICTIONS FOR THE D(0) AND D(1) COMPLEXES [MOR4] (M = W, RE, R = H, CH3), Chemistry (Weinheim), 4(10), 1998, pp. 2059-2071
HOW DO SPIN-ORBIT-INDUCED HEAVY-ATOM EFFECTS ON NMR CHEMICAL-SHIFTS FUNCTION - VALIDATION OF A SIMPLE ANALOGY TO SPIN-SPIN COUPLING BY DENSITY-FUNCTIONAL THEORY (DFT) CALCULATIONS ON SOME IODO COMPOUNDS
Authors: KAUPP M MALKINA OL MALKIN VG PYYKKO P
Citation: M. Kaupp et al., HOW DO SPIN-ORBIT-INDUCED HEAVY-ATOM EFFECTS ON NMR CHEMICAL-SHIFTS FUNCTION - VALIDATION OF A SIMPLE ANALOGY TO SPIN-SPIN COUPLING BY DENSITY-FUNCTIONAL THEORY (DFT) CALCULATIONS ON SOME IODO COMPOUNDS, Chemistry, 4(1), 1998, pp. 118-126
SYSTEMATIC EXPERIMENTAL AND QUANTUM-CHEMICAL INVESTIGATION INTO THE STRUCTURES, THE STABILITY, AND THE SPECTROSCOPIC PROPERTIES OF ALKYLINDIUM(I) COMPOUNDS - TETRAMERIC IN-4[C(SIMERR')(3)](4) VERSUS MONOMERIC INC(SIMERR')(3) DERIVATIVES
Authors: UHL W JANTSCHAK A SAAK W KAUPP M WARTCHOW R
Citation: W. Uhl et al., SYSTEMATIC EXPERIMENTAL AND QUANTUM-CHEMICAL INVESTIGATION INTO THE STRUCTURES, THE STABILITY, AND THE SPECTROSCOPIC PROPERTIES OF ALKYLINDIUM(I) COMPOUNDS - TETRAMERIC IN-4[C(SIMERR')(3)](4) VERSUS MONOMERIC INC(SIMERR')(3) DERIVATIVES, Organometallics, 17(23), 1998, pp. 5009-5017
DENSITY-FUNCTIONAL ANALYSIS OF C-13 AND H-1 CHEMICAL-SHIFTS AND BONDING IN MERCURIMETHANES AND ORGANOMERCURY HYDRIDES - THE ROLE OF SCALAR RELATIVISTIC, SPIN-ORBIT, AND SUBSTITUENT EFFECTS
Authors: KAUPP M MALKINA OL
Citation: M. Kaupp et Ol. Malkina, DENSITY-FUNCTIONAL ANALYSIS OF C-13 AND H-1 CHEMICAL-SHIFTS AND BONDING IN MERCURIMETHANES AND ORGANOMERCURY HYDRIDES - THE ROLE OF SCALAR RELATIVISTIC, SPIN-ORBIT, AND SUBSTITUENT EFFECTS, The Journal of chemical physics, 108(9), 1998, pp. 3648-3659
SPIN-ORBIT CORRECTIONS TO NMR SHIELDING CONSTANTS FROM DENSITY-FUNCTIONAL THEORY - HOW IMPORTANT ARE THE 2-ELECTRON TERMS
Authors: MALKINA OL SCHIMMELPFENNIG B KAUPP M HESS BA CHANDRA P WAHLGREN U MALKIN VG
Citation: Ol. Malkina et al., SPIN-ORBIT CORRECTIONS TO NMR SHIELDING CONSTANTS FROM DENSITY-FUNCTIONAL THEORY - HOW IMPORTANT ARE THE 2-ELECTRON TERMS, Chemical physics letters, 296(1-2), 1998, pp. 93-104
SOLID-STATE NUCLEAR-MAGNETIC-RESONANCE SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF C-13 AND O-17 CHEMICAL-SHIFT TENSORS, O-17 NUCLEAR-QUADRUPOLE COUPLING TENSORS, AND BONDING IN TRANSITION-METAL CARBONYL-COMPLEXES AND CLUSTERS
Authors: SALZMANN R KAUPP M MCMAHON MT OLDFIELD E
Citation: R. Salzmann et al., SOLID-STATE NUCLEAR-MAGNETIC-RESONANCE SPECTROSCOPIC AND QUANTUM-CHEMICAL INVESTIGATION OF C-13 AND O-17 CHEMICAL-SHIFT TENSORS, O-17 NUCLEAR-QUADRUPOLE COUPLING TENSORS, AND BONDING IN TRANSITION-METAL CARBONYL-COMPLEXES AND CLUSTERS, Journal of the American Chemical Society, 120(19), 1998, pp. 4771-4783
[SN-6(PR)(6)], [SN-3(PR)(2)CL-2], AND [CU-24(PR)(12)] (R = TRIORGANOSILYL) - NEW TIN AND COPPER PHOSPHANEDIYL CLUSTERS
Authors: DRIESS M MARTIN S MERZ K PINTCHOUK V PRITZKOW H GRUTZMACHER H KAUPP M
Citation: M. Driess et al., [SN-6(PR)(6)], [SN-3(PR)(2)CL-2], AND [CU-24(PR)(12)] (R = TRIORGANOSILYL) - NEW TIN AND COPPER PHOSPHANEDIYL CLUSTERS, Angewandte Chemie, International Edition in English, 36(17), 1997, pp. 1894-1896
THE CALCULATION OF O-17 CHEMICAL SHIELDING IN TRANSITION-METAL OXO COMPLEXES .1. COMPARISON OF DFT AND AB-INITIO APPROACHES, AND MECHANISMSOF RELATIVITY-INDUCED SHIELDING
Authors: KAUPP M MALKINA OL MALKIN VG
Citation: M. Kaupp et al., THE CALCULATION OF O-17 CHEMICAL SHIELDING IN TRANSITION-METAL OXO COMPLEXES .1. COMPARISON OF DFT AND AB-INITIO APPROACHES, AND MECHANISMSOF RELATIVITY-INDUCED SHIELDING, The Journal of chemical physics, 106(22), 1997, pp. 9201-9212
INTERPRETATION OF C-13 NMR CHEMICAL-SHIFTS IN HALOMETHYL CATIONS - ONTHE IMPORTANCE OF SPIN-ORBIT-COUPLING AND ELECTRON CORRELATION
Authors: KAUPP M MALKINA OL MALKIN VG
Citation: M. Kaupp et al., INTERPRETATION OF C-13 NMR CHEMICAL-SHIFTS IN HALOMETHYL CATIONS - ONTHE IMPORTANCE OF SPIN-ORBIT-COUPLING AND ELECTRON CORRELATION, Chemical physics letters, 265(1-2), 1997, pp. 55-59
C-13 NMR CHEMICAL-SHIFT TENSORS OF INTERSTITIAL CARBIDES IN TRANSITION-METAL CLUSTERS CALCULATED BY DENSITY-FUNCTIONAL THEORY
Authors: KAUPP M
Citation: M. Kaupp, C-13 NMR CHEMICAL-SHIFT TENSORS OF INTERSTITIAL CARBIDES IN TRANSITION-METAL CLUSTERS CALCULATED BY DENSITY-FUNCTIONAL THEORY, Chemical communications, (10), 1996, pp. 1141-1142
NMR CHEMICAL-SHIFT ANOMALY AND BONDING IN PIANO-STOOL CARBONYL AND RELATED COMPLEXES - AN AB-INITIO ECP DFT STUDY/
Authors: KAUPP M
Citation: M. Kaupp, NMR CHEMICAL-SHIFT ANOMALY AND BONDING IN PIANO-STOOL CARBONYL AND RELATED COMPLEXES - AN AB-INITIO ECP DFT STUDY/, Chemistry, 2(3), 1996, pp. 348-358
AB-INITIO ECP DFT CALCULATION AND INTERPRETATION OF CARBON AND OXYGENNMR CHEMICAL-SHIFT TENSORS IN TRANSITION-METAL CARBONYL-COMPLEXES/
Authors: KAUPP M MALKIN VG MALKINA OL SALAHUB DR
Citation: M. Kaupp et al., AB-INITIO ECP DFT CALCULATION AND INTERPRETATION OF CARBON AND OXYGENNMR CHEMICAL-SHIFT TENSORS IN TRANSITION-METAL CARBONYL-COMPLEXES/, Chemistry, 2(1), 1996, pp. 24-30
THE STRUCTURE OF XEF6 AND OF COMPOUNDS ISOELECTRONIC WITH IT - A CHALLENGE TO COMPUTATIONAL CHEMISTRY AND TO THE QUALITATIVE THEORY OF THE CHEMICAL-BOND
Authors: KAUPP M VANWULLEN C FRANKE R SCHMITZ F KUTZELNIGG W
Citation: M. Kaupp et al., THE STRUCTURE OF XEF6 AND OF COMPOUNDS ISOELECTRONIC WITH IT - A CHALLENGE TO COMPUTATIONAL CHEMISTRY AND TO THE QUALITATIVE THEORY OF THE CHEMICAL-BOND, Journal of the American Chemical Society, 118(47), 1996, pp. 11939-11950
THE STRUCTURE OF HEXAMETHYLTUNGSTEN, W(CH3)(6) - DISTORTED TRIGONAL PRISMATIC WITH C-3 SYMMETRY
Authors: KAUPP M
Citation: M. Kaupp, THE STRUCTURE OF HEXAMETHYLTUNGSTEN, W(CH3)(6) - DISTORTED TRIGONAL PRISMATIC WITH C-3 SYMMETRY, Journal of the American Chemical Society, 118(12), 1996, pp. 3018-3024
FORMAL OXIDATION-STATE VERSUS PARTIAL CHARGE - A COMMENT
Authors: KAUPP M VONSCHNERING HG
Citation: M. Kaupp et Hg. Vonschnering, FORMAL OXIDATION-STATE VERSUS PARTIAL CHARGE - A COMMENT, Angewandte Chemie, International Edition in English, 34(9), 1995, pp. 986-986
PRESSURE-INDUCED PHASE-TRANSITION IN CSGEBR3 STUDIED BY X-RAY-DIFFRACTION AND RAMAN-SPECTROSCOPY
Authors: SCHWARZ U HILLEBRECHT H KAUPP M SYASSEN K VONSCHNERING HG THIELE G
Citation: U. Schwarz et al., PRESSURE-INDUCED PHASE-TRANSITION IN CSGEBR3 STUDIED BY X-RAY-DIFFRACTION AND RAMAN-SPECTROSCOPY, Journal of solid state chemistry, 118(1), 1995, pp. 20-27
CALCULATION OF LIGAND NMR CHEMICAL-SHIFTS IN TRANSITION-METAL COMPLEXES USING AB-INITIO EFFECTIVE-CORE POTENTIALS AND DENSITY-FUNCTIONAL THEORY
Authors: KAUPP M MALKIN VG MALKINA OL SALAHUB DR
Citation: M. Kaupp et al., CALCULATION OF LIGAND NMR CHEMICAL-SHIFTS IN TRANSITION-METAL COMPLEXES USING AB-INITIO EFFECTIVE-CORE POTENTIALS AND DENSITY-FUNCTIONAL THEORY, Chemical physics letters, 235(3-4), 1995, pp. 382-388
SCALAR RELATIVISTIC EFFECTS ON O-17 NMR CHEMICAL-SHIFTS IN TRANSITION-METAL OXO COMPLEXES - AN AB-INITIO ECP DFT STUDY/
Authors: KAUPP M MALKIN VG MALKINA OL SALAHUB DR
Citation: M. Kaupp et al., SCALAR RELATIVISTIC EFFECTS ON O-17 NMR CHEMICAL-SHIFTS IN TRANSITION-METAL OXO COMPLEXES - AN AB-INITIO ECP DFT STUDY/, Journal of the American Chemical Society, 117(6), 1995, pp. 1851-1852
SCALAR RELATIVISTIC EFFECTS ON O-17 NMR CHEMICAL-SHIFTS IN TRANSITION-METAL OXO COMPLEXES - AN AB-INITIO ECP DFT STUDY (VOL 117, PG 1851, 1995)/
Authors: KAUPP M MALKIN VG MALKINA OL SALAHUB DR
Citation: M. Kaupp et al., SCALAR RELATIVISTIC EFFECTS ON O-17 NMR CHEMICAL-SHIFTS IN TRANSITION-METAL OXO COMPLEXES - AN AB-INITIO ECP DFT STUDY (VOL 117, PG 1851, 1995)/, Journal of the American Chemical Society, 117(32), 1995, pp. 8492-8492
ALKYLATION REACTIONS OF DIALKYLZINC COMPOUNDS WITH 1,4-DIAZA-1,3-BUTADIENES - CATIONIC AND RADICAL ANIONIC ORGANOZINC INTERMEDIATES - MOLECULAR-STRUCTURE OF THE CATIONIC ORGANOZINC SPECIES [MEZN(T-BUN=CHCH=N-T-BU)]O3SCF3 AND ME2ZN(BPY) (BPY=2,2'-BIPYRIDINE)
Authors: WISSING E KAUPP M BOERSMA J SPEK AL VANKOTEN G
Citation: E. Wissing et al., ALKYLATION REACTIONS OF DIALKYLZINC COMPOUNDS WITH 1,4-DIAZA-1,3-BUTADIENES - CATIONIC AND RADICAL ANIONIC ORGANOZINC INTERMEDIATES - MOLECULAR-STRUCTURE OF THE CATIONIC ORGANOZINC SPECIES [MEZN(T-BUN=CHCH=N-T-BU)]O3SCF3 AND ME2ZN(BPY) (BPY=2,2'-BIPYRIDINE), Organometallics, 13(6), 1994, pp. 2349-2356
AB-INITIO COMPARISON OF THE (MX(2))(2) DIMERS (M=ZN, CD, HG X=F, CL, H) AND STUDY OF RELATIVISTIC EFFECTS IN CRYSTALLINE HGF2
Authors: KAUPP M VONSCHNERING HG
Citation: M. Kaupp et Hg. Vonschnering, AB-INITIO COMPARISON OF THE (MX(2))(2) DIMERS (M=ZN, CD, HG X=F, CL, H) AND STUDY OF RELATIVISTIC EFFECTS IN CRYSTALLINE HGF2, Inorganic chemistry, 33(21), 1994, pp. 4718-4722
ORIGIN OF THE UNIQUE STABILITY OF CONDENSED-PHASE HG22- AN AB-INITIO INVESTIGATION OF MI AND MII SPECIES (M=ZN, CD, HG)( )
Authors: KAUPP M VONSCHNERING HG
Citation: M. Kaupp et Hg. Vonschnering, ORIGIN OF THE UNIQUE STABILITY OF CONDENSED-PHASE HG22- AN AB-INITIO INVESTIGATION OF MI AND MII SPECIES (M=ZN, CD, HG)( ), Inorganic chemistry, 33(18), 1994, pp. 4179-4185
Risultati: 1-25 | 26-30