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Results:
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Results: 13
Authors:
NEYMAN KM
STAUFER M
NASLUZOV VA
ROSCH N
Citation: Km. Neyman et al., STRUCTURE AND VIBRATIONS OF ADSORPTION COMPLEXES NH3 RU(001) - DENSITY-FUNCTIONAL MODEL CLUSTER STUDIES/, Journal of molecular catalysis. A, Chemical, 119(1-3), 1997, pp. 245-251
Authors:
KOSTLMEIER S
NASLUZOV VA
HERRMANN WA
ROSCH N
Citation: S. Kostlmeier et al., LEWIS ACIDITY AND REACTIVITY OF TRANSITION-METAL OXO COMPLEXES - A COMPARATIVE DENSITY-FUNCTIONAL STUDY OF CH3REO3, CH3TCO3, AND THEIR BASEADDUCTS, Organometallics, 16(8), 1997, pp. 1786-1792
Authors:
NEYMAN KM
NASLUZOV VA
HAHN J
LANDIS CR
ROSCH N
Citation: Km. Neyman et al., DENSITY-FUNCTIONAL STUDY OF N-2 ACTIVATION BY MOLYBDENUM(III) COMPLEXES - UNUSUALLY STRONG RELATIVISTIC EFFECTS IN 4D METAL-COMPOUNDS, Organometallics, 16(5), 1997, pp. 995-1000
Authors:
YUDANOV IV
NASLUZOV VA
NEYMAN KM
ROSCH N
Citation: Iv. Yudanov et al., DENSITY-FUNCTIONAL CLUSTER DESCRIPTION OF IONIC MATERIALS - IMPROVED BOUNDARY-CONDITIONS FOR MGO CLUSTERS WITH THE HELP OF CATION MODEL POTENTIALS, International journal of quantum chemistry, 65(5), 1997, pp. 975-986
Authors:
HAHN J
LANDIS CR
NASLUZOV VA
NEYMAN KM
ROSCH N
Citation: J. Hahn et al., STERIC EFFECTS ON DINITROGEN CLEAVAGE BY 3-COORDINATE MOLYBDENUM(III)COMPLEXES - A MOLECULAR MECHANICS STUDY, Inorganic chemistry, 36(18), 1997, pp. 3947-3951
Authors:
VOITYUK AA
ALBERT K
KOSTLMEIER S
NASLUZOV VA
NEYMAN KM
HOF P
HUBER R
ROMAO MJ
ROSCH N
Citation: Aa. Voityuk et al., PREDICTION OF ALTERNATIVE STRUCTURES OF THE MOLYBDENUM SITE IN THE XANTHINE OXIDASE-RELATED ALDEHYDE OXIDE REDUCTASE, Journal of the American Chemical Society, 119(13), 1997, pp. 3159-3160
Authors:
NEYMAN KM
NASLUZOV VA
ZHIDOMIROV GM
Citation: Km. Neyman et al., A DENSITY-FUNCTIONAL STUDY OF CO ADSORPTION ON 3-COORDINATE AND 5-COORDINATE AL IN OXIDE SYSTEMS, Catalysis letters, 40(3-4), 1996, pp. 183-188
Authors:
NASLUZOV VA
ROSCH N
Citation: Va. Nasluzov et N. Rosch, DENSITY-FUNCTIONAL BASED STRUCTURE OPTIMIZATION FOR MOLECULES CONTAINING HEAVY-ELEMENTS - ANALYTICAL ENERGY GRADIENTS FOR THE DOUGLAS-KROLL-HESS SCALAR RELATIVISTIC APPROACH TO THE LCGTO-DF METHOD, Chemical physics, 210(3), 1996, pp. 413-425
Authors:
STAUFER M
NEYMAN KM
JAKOB P
NASLUZOV VA
MENZEL D
ROSCH N
Citation: M. Staufer et al., DENSITY-FUNCTIONAL AND INFRARED-SPECTROSCOPY STUDIES OF BONDING AND VIBRATIONS OF NH SPECIES ADSORBED ON THE RU(001) SURFACE - A REASSIGNMENT OF THE BENDING MODE BAND, Surface science, 369(1-3), 1996, pp. 300-312
Authors:
ROSCH N
NEYMAN KM
BIRKENHEUER U
KRUGER S
NASLUZOV VA
Citation: N. Rosch et al., DENSITY-FUNCTIONAL CLUSTER AND SLAB MODEL STUDIES OF CATALYSIS-RELEVANT ADSORPTION PHENOMENA ON METAL AND OXIDE SURFACES, Kinetics and catalysis, 37(5), 1996, pp. 651-660
Authors:
FIELD CN
GREEN JC
MAYER M
NASLUZOV VA
ROSCH N
SIGGEL MRF
Citation: Cn. Field et al., STUDY OF THE ELECTRONIC-STRUCTURE OF NI(ETA(5)-C5H5)(NO) BY VARIABLE-PHOTON-ENERGY PHOTOELECTRON-SPECTROSCOPY AND DENSITY-FUNCTIONAL CALCULATIONS, Inorganic chemistry, 35(9), 1996, pp. 2504-2514
Authors:
YAKOVLEV AL
ZHIDOMIROV GM
NEYMAN KM
NASLUZOV VA
ROSCH N
Citation: Al. Yakovlev et al., ELECTRON-DEFICIENT PALLADIUM CLUSTERS IN ZEOLITES AND THEIR COMPLEXESWITH PROBE CO MOLECULES - A DENSITY-FUNCTIONAL MODEL CLUSTER STUDY, Berichte der Bunsengesellschaft fur Physikalische Chemie, 100(4), 1996, pp. 413-417
Authors:
ALBERT K
NEYMAN KM
NASLUZOV VA
RUZANKIN SP
YERETZIAN CH
ROSCH N
Citation: K. Albert et al., ON THE ELECTRONIC AND GEOMETRIC STRUCTURE OF BIMETALLIC CLUSTERS - A COMPARISON OF THE NOVEL CLUSTER NA6PB TO NA6MG, Chemical physics letters, 245(6), 1995, pp. 671-678
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