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Results: 1-25 |
Results: 25
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
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
CALCULATION OF NMR CHEMICAL-SHIFTS AND SPIN-SPIN COUPLING-CONSTANTS IN THE MONOSACCHARIDE METHYL-BETA-D-XYLOPYRANOSIDE USING A DENSITY-FUNCTIONAL THEORY APPROACH
Authors: HRICOVINI M MALKINA OL BIZIK F NAGY LT MALKIN VG
Citation: M. Hricovini et al., CALCULATION OF NMR CHEMICAL-SHIFTS AND SPIN-SPIN COUPLING-CONSTANTS IN THE MONOSACCHARIDE METHYL-BETA-D-XYLOPYRANOSIDE USING A DENSITY-FUNCTIONAL THEORY APPROACH, The journal of physical chemistry. A, Molecules, spectroscopy, kinetics, environment, & general theory, 101(50), 1997, pp. 9756-9762
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
INVESTIGATION OF MOSSBAUER PARAMETERS FOR A SET OF IODINE COMPOUNDS USING GRADIENT-CORRECTED DENSITY-FUNCTIONAL THEORY
Authors: ERIKSSON LA MALKINA OL MALKIN VG SALAHUB DR
Citation: La. Eriksson et al., INVESTIGATION OF MOSSBAUER PARAMETERS FOR A SET OF IODINE COMPOUNDS USING GRADIENT-CORRECTED DENSITY-FUNCTIONAL THEORY, International journal of quantum chemistry, 63(2), 1997, pp. 575-583
SIMULATION OF SN-119 NMR PARAMETERS IN BIS(TRIORGANYLSTANNYL)-CHALCOGENIDES USING DENSITY-FUNCTIONAL THEORY
Authors: HABROVSKY R WRACKMEYER B MALKINA OL MALKIN VG
Citation: R. Habrovsky et al., SIMULATION OF SN-119 NMR PARAMETERS IN BIS(TRIORGANYLSTANNYL)-CHALCOGENIDES USING DENSITY-FUNCTIONAL THEORY, Chemicke listy, 91(9), 1997, pp. 731-732
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
AN EVALUATION OF THE AROMATICITY OF INORGANIC RINGS - REFINED EVIDENCE FROM MAGNETIC-PROPERTIES
Authors: SCHLEYER PV JIAO HJ HOMMES NJRV MALKIN VG MALKINA OL
Citation: Pv. Schleyer et al., AN EVALUATION OF THE AROMATICITY OF INORGANIC RINGS - REFINED EVIDENCE FROM MAGNETIC-PROPERTIES, Journal of the American Chemical Society, 119(51), 1997, pp. 12669-12670
SOLVENT EFFECT ON THE NMR CHEMICAL SHIELDINGS IN WATER CALCULATED BY A COMBINATION OF MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY
Authors: MALKIN VG MALKINA OL STEINEBRUNNER G HUBER H
Citation: Vg. Malkin et al., SOLVENT EFFECT ON THE NMR CHEMICAL SHIELDINGS IN WATER CALCULATED BY A COMBINATION OF MOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL THEORY, Chemistry, 2(4), 1996, pp. 452-457
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
NUCLEAR-MAGNETIC-RESONANCE SPIN-SPIN COUPLING-CONSTANTS FROM DENSITY-FUNCTIONAL THEORY - PROBLEMS AND RESULTS
Authors: MALKINA OL SALAHUB DR MALKIN VG
Citation: Ol. Malkina et al., NUCLEAR-MAGNETIC-RESONANCE SPIN-SPIN COUPLING-CONSTANTS FROM DENSITY-FUNCTIONAL THEORY - PROBLEMS AND RESULTS, The Journal of chemical physics, 105(19), 1996, pp. 8793-8800
DENSITY-FUNCTIONAL CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS - COMMENT
Authors: MALKIN VG MALKINA OL SALAHUB DR
Citation: Vg. Malkin et al., DENSITY-FUNCTIONAL CALCULATION OF NUCLEAR-MAGNETIC-RESONANCE CHEMICAL-SHIFTS - COMMENT, The Journal of chemical physics, 104(3), 1996, pp. 1163-1164
COMPUTATIONS OF FE-57-NMR CHEMICAL-SHIFTS WITH THE SOS-DFPT METHOD
Authors: BUHL M MALKINA OL MALKIN VG
Citation: M. Buhl et al., COMPUTATIONS OF FE-57-NMR CHEMICAL-SHIFTS WITH THE SOS-DFPT METHOD, Helvetica Chimica Acta, 79(3), 1996, pp. 742-754
SPIN-ORBIT CORRECTION TO NMR SHIELDING CONSTANTS FROM DENSITY-FUNCTIONAL THEORY
Authors: MALKIN VG MALKINA OL SALAHUB DR
Citation: Vg. Malkin et al., SPIN-ORBIT CORRECTION TO NMR SHIELDING CONSTANTS FROM DENSITY-FUNCTIONAL THEORY, Chemical physics letters, 261(3), 1996, pp. 335-345
CL-35 37 NMR CHEMICAL-SHIFTS AND NUCLEAR-QUADRUPOLE COUPLINGS FOR SOME SMALL CHLORINE COMPOUNDS - EXPERIMENTAL AND THEORETICAL-STUDY/
Authors: FEDOTOV MA MALKINA OL MALKIN VG
Citation: Ma. Fedotov et al., CL-35 37 NMR CHEMICAL-SHIFTS AND NUCLEAR-QUADRUPOLE COUPLINGS FOR SOME SMALL CHLORINE COMPOUNDS - EXPERIMENTAL AND THEORETICAL-STUDY/, Chemical physics letters, 258(3-4), 1996, pp. 330-335
THE BACKBONE N-15 CHEMICAL-SHIFT TENSOR OF THE GRAMICIDIN CHANNEL - AMOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL STUDY
Authors: WOOLF TB MALKIN VG MALKINA OL SALAHUB DR ROUX B
Citation: Tb. Woolf et al., THE BACKBONE N-15 CHEMICAL-SHIFT TENSOR OF THE GRAMICIDIN CHANNEL - AMOLECULAR-DYNAMICS AND DENSITY-FUNCTIONAL STUDY, Chemical physics letters, 239(1-3), 1995, pp. 186-194
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
INFLUENCE OF INTERMOLECULAR INTERACTIONS ON THE C-13 NMR SHIELDING TENSOR IN SOLID ALPHA-GLYCINE
Authors: MALKIN VG MALKINA OL SALAHUB DR
Citation: Vg. Malkin et al., INFLUENCE OF INTERMOLECULAR INTERACTIONS ON THE C-13 NMR SHIELDING TENSOR IN SOLID ALPHA-GLYCINE, Journal of the American Chemical Society, 117(11), 1995, pp. 3294-3295
THE HYPERFINE STRUCTURES OF SMALL RADICALS FROM DENSITY-FUNCTIONAL CALCULATIONS
Authors: ERIKSSON LA MALKINA OL MALKIN VG SALAHUB DR
Citation: La. Eriksson et al., THE HYPERFINE STRUCTURES OF SMALL RADICALS FROM DENSITY-FUNCTIONAL CALCULATIONS, The Journal of chemical physics, 100(7), 1994, pp. 5066-5075
THE EFFECTS OF NONLOCAL GRADIENT CORRECTIONS IN DENSITY-FUNCTIONAL CALCULATIONS OF HYDROCARBON RADICAL HYPERFINE STRUCTURES
Authors: ERIKSSON LA MALKIN VG MALKINA OL SALAHUB DR
Citation: La. Eriksson et al., THE EFFECTS OF NONLOCAL GRADIENT CORRECTIONS IN DENSITY-FUNCTIONAL CALCULATIONS OF HYDROCARBON RADICAL HYPERFINE STRUCTURES, International journal of quantum chemistry, 52(4), 1994, pp. 879-901
CALCULATION OF SPIN-SPIN COUPLING-CONSTANTS USING DENSITY-FUNCTIONAL THEORY
Authors: MALKIN VG MALKINA OL SALAHUB DR
Citation: Vg. Malkin et al., CALCULATION OF SPIN-SPIN COUPLING-CONSTANTS USING DENSITY-FUNCTIONAL THEORY, Chemical physics letters, 221(1-2), 1994, pp. 91-99
NUCLEAR-MAGNETIC-RESONANCE SHIELDING TENSORS CALCULATED WITH A SUM-OVER-STATES DENSITY-FUNCTIONAL PERTURBATION-THEORY
Authors: MALKIN VG MALKINA OL CASIDA ME SALAHUB DR
Citation: Vg. Malkin et al., NUCLEAR-MAGNETIC-RESONANCE SHIELDING TENSORS CALCULATED WITH A SUM-OVER-STATES DENSITY-FUNCTIONAL PERTURBATION-THEORY, Journal of the American Chemical Society, 116(13), 1994, pp. 5898-5908
DENSITY-FUNCTIONAL CALCULATIONS OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS OF RADICAL CATIONS
Authors: ERIKSSON LA MALKIN VG MALKINA OI SALAHUB DR
Citation: La. Eriksson et al., DENSITY-FUNCTIONAL CALCULATIONS OF ISOTROPIC HYPERFINE COUPLING-CONSTANTS OF RADICAL CATIONS, The Journal of chemical physics, 99(12), 1993, pp. 9756-9763
Risultati: 1-25 |