Professur für Theoretische Chemie (2008 — 2024)

Publikationen

Publikationen pro Jahr 1968 1992 1993 1994 1995 1996 1997 1998 1999 2000 2001 2002 2003 2004 2005 2006 2007 2008 2010 2012 2013 2023

• 462 Artikel
• 8 Übersichtsartikel
• 5 Kapitel
• 4 Konferenzbeitrag
• 9 Mehr
  • 4 Konferenzartikel
  • 2 Leitartikel
  • 2 Brief
  • 1 Kommentar/Debatte

Publikationen pro Jahr

Publikationen pro Jahr

Suchergebnisse

• 1999

  Extension of the Neglect of Diatomic Differential Overlap Method to Spectroscopy. NDDO-G Parametrization and Results for Organic Molecules

  Voityuk, A. A., Zerner, M. C. & Rösch, N., 10 Juni 1999, in: Journal of Physical Chemistry A. 103, 23, S. 4553-4559 7 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Parametrization 100%
  • Organic Molecules 100%
  • Overlap Method 100%
  • Neglect of Diatomic Differential Overlap 100%
  • Organic Molecule 100%
  33 Zitate (Scopus)

• Faujasite-supported Ir₄ clusters: A density functional model study of metal-zeolite interactions

  Ferrari, A. M., Neyman, K. M., Mayer, M., Staufer, M., Gates, B. C. & Rösch, N., 24 Juni 1999, in: Journal of Physical Chemistry B. 103, 25, S. 5311-5319 9 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Zeolite 100%
  • Faujasite 100%
  • Density Functional Model 100%
  • Metal-zeolite 100%
  • Extended X Ray Absorption Fine Structure Spectroscopy 100%
  73 Zitate (Scopus)

• Interpretation of x-ray emission spectra: NO adsorbed on Ru(001)

  Staufer, M., Birkenheuer, U., Belling, T., Nörtemann, F., Rösch, N., Stichler, M., Keller, C., Wurth, W., Menzel, D., Pettersson, L. G. M., Föhlisch, A. & Nilsson, A., 8 Sept. 1999, in: Journal of Chemical Physics. 111, 10, S. 4704-4713 10 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Emission Spectrum 100%
  • X-ray Emission 100%
  • Model Cluster 100%
  • Ray Emission 100%
  • Emission Spectra 100%
  17 Zitate (Scopus)

• Pd and Ag dimers and tetramers adsorbed at the MgO(001) surface: A density functional study

  Ferrari, A. M., Xiao, C., Neyman, K. M., Pacchioni, G. & Rösch, N., 1 Okt. 1999, in: Physical Chemistry Chemical Physics. 1, 19, S. 4655-4661 7 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Adsorption Mode 100%
  • MgO Surface 100%
  • Density Functional Study 100%
  • Density 100%
  • Magnesium Oxide 100%
  82 Zitate (Scopus)

• PH-functional phosphines with I,I′-biphenyl-2,2′-bis (methylene) and I,I′-binaphthyl-2,2′-bis(methylene) backbones

  Bitterer, F., Herd, O., Kühnel, M., Stelzer, O., Weferling, N., Sheldrick, W. S., Hahn, J., Nagel, S. & Rösch, N., Mai 1999, in: Chemtracts. 12, 5, S. 330-333 4 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Methylene 100%
  • Binaphthyl 100%
  • Biphenyl-2 100%
  • Functional Phosphine 100%
  • Biphenyl 100%

• Relativistic density functional study on the bimetallic cluster [Pt₃Fe₃(CO)₁₅]^n- (n=0, 1, 2)

  Stener, M., Albert, K. & Rösch, N., 2 März 1999, in: Inorganica Chimica Acta. 286, 1, S. 30-36 7 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Bond Distance 100%
  • Density Functional Study 100%
  • Bimetallic Clusters 100%
  • Relativistic Density Functional 100%
  • Density Functional Theory 100%
  10 Zitate (Scopus)

• Relativistic effects on geometry and electronic structure of small Pu_n species (n= 1,2,4)

  Xiao, C., Krüger, S., Belling, T., Mayer, M. & Rösch, N., 1999, in: International Journal of Quantum Chemistry. 74, 4, S. 405-416 12 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Ground State 100%
  • Bond Length 100%
  • Electronic State 100%
  • Photoelectron Spectroscopy 100%
  • Mass Spectrometry 100%
  26 Zitate (Scopus)

• Small platinum clusters in zeolites: A density functional study of CO adsorption on electronically modified models

  Ferrari, A. M., Neyman, K. M., Belling, T., Mayer, M. & Rösch, N., 7 Jan. 1999, in: Journal of Physical Chemistry B. 103, 1, S. 216-226 11 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Zeolite 100%
  • Modified Model 100%
  • CO Adsorption 100%
  • Platinum Clusters 100%
  • Density Functional Study 100%
  37 Zitate (Scopus)

• Thermochemistry of Oxygen Transfer between Rhenium and Phosphine Complexes. A Density Functional Study

  Gisdakis, P., Antonczak, S. & Rösch, N., 22 Nov. 1999, in: Organometallics. 18, 24, S. 5044-5056 13 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Phosphine Complexes 100%
  • Rhenium Complexes 100%
  • Oxygen Transfer 100%
  • Density Functional Study 100%
  • Thermochemistry 100%
  34 Zitate (Scopus)

• Transition metals supported on oxides: Density functional cluster studies of palladium deposition on MgO(001)

  Neyman, K. M., Vent, S., Rösch, N. & Pacchioni, G., 1999, in: Topics in Catalysis. 9, 3-4, S. 153-161 9 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Oxides 100%
  • Metal Support 100%
  • MgO(001) 100%
  • Density Functional 100%
  • Palladium Deposition 100%
  27 Zitate (Scopus)

• Trigonal-bipyramidal Lewis base adducts of methyltrioxorhenium(VII) and their bisperoxo congeners: Characterization, application in catalytic epoxidation, and density functional mechanistic study

  Kühn, F. E., Santos, A. M., Roesky, P. W., Herdtweck, E., Scherer, W., Gisdakis, P., Yudanov, I. V., Di Valentin, C. & Rösch, N., Dez. 1999, in: Chemistry - A European Journal. 5, 12, S. 3603-3615 13 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Lewis Bases 100%
  • Olefin Epoxidation 100%
  • Density Functional 100%
  • Methyltrioxorhenium 100%
  • Lewis Base Adducts 100%
  128 Zitate (Scopus)
• 1998

  A strictly variational procedure for cluster embedding based on the extended subspace approach

  Gutdeutsch, U., Birkenheuer, U. & Rösch, N., 1998, in: Journal of Chemical Physics. 109, 6, S. 2056-2064 9 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Variational Methods 100%
  • Subspace Approach 100%
  • Self-consistent Field 100%
  • Cluster Embedding 100%
  • Parameter Space 100%
  17 Zitate (Scopus)

• Bonding of transition metal atoms on the Al(100) surface from density functional calculations I. Anomalous work function change as relativistic effect

  Mayer, M., Pacchioni, G. & Rösch, N., 3 Sept. 1998, in: Surface Science. 412-413, S. 616-624 9 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Density Functional Calculations 100%
  • Transition Metal Atoms 100%
  • Relativistic Effects 100%
  • (100) Surfaces 100%
  • Work Function Change 100%
  19 Zitate (Scopus)

• Conformation of the flavin adenine dinucleotide cofactor FAD in DNA-photolyase: A molecular dynamics study

  Hahn, J., Michel-Beyerle, M. E. & Rösch, N., 1998, in: Journal of Molecular Modeling. 4, 2, S. 73-82 10 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Molecular Dynamics Study 100%
  • Flavin Adenine Dinucleotide 100%
  • DNA Photolyase 100%
  • Dynamics 100%
  • Conformation 100%
  29 Zitate (Scopus)

• Density functional investigation of the geometric and electronic structure of ethylene adsorbed on Si(001)

  Birkenheuer, U., Gutdeutsch, U., Rösch, N., Fink, A., Gokhale, S., Menzel, D., Trischberger, P. & Widdra, W., 15 Juni 1998, in: Journal of Chemical Physics. 108, 23, S. 9868-9876 9 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Electronic Structure 100%
  • Functional Investigation 100%
  • Ethylene 100%
  • Si(111) 100%
  • Geometric Structure 100%
  45 Zitate (Scopus)

• Electronic structure of benzene adsorbed on single-domain Si(001)-(2 × 1): A combined experimental and theoretical study

  Gokhale, S., Trischberger, P., Menzel, D., Widdra, W., Dröge, H., Steinrück, H. P., Birkenheuer, U., Gutdeutsch, U. & Rösch, N., 1 Apr. 1998, in: Journal of Chemical Physics. 108, 13, S. 5554-5564 11 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Benzene 100%
  • Electronic Structure 100%
  • Benzene Molecule 100%
  • Single Domain 100%
  • Si(111) 100%
  133 Zitate (Scopus)

• FTIR spectroscopic and density functional model cluster studies of methane adsorption on MgO

  Ferrari, A. M., Huber, S., Knözinger, H., Neyman, K. M. & Rösch, N., 4 Juni 1998, in: Journal of Physical Chemistry B. 102, 23, S. 4548-4555 8 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • FTIR Spectroscopy 100%
  • Model Cluster 100%
  • Density Functional Model 100%
  • Methane Adsorption 100%
  • Cluster Studies 100%
  57 Zitate (Scopus)

• Geometrical structure of benzene absorbed on Si(001)

  Birkenheuer, U., Gutdeutsch, U. & Rösch, N., 1 Juli 1998, in: Surface Science. 409, 2, S. 213-228 16 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Benzene 100%
  • Geometrical Structure 100%
  • Si(111) 100%
  • Density 100%
  • Model Structure 100%
  56 Zitate (Scopus)

• Molecular magnetic Quantum dots in multivalent metal cluster compounds

  Sinzig, J., de Jongh, L. J., Ceriotti, A., della Pergola, R., Longoni, G., Stener, M., Albert, K. & Rösch, N., 1998, in: Physical Review Letters. 81, 15, S. 3211-3214 4 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  Open Access

  • Cluster Compounds 100%
  • Metal Clusters 100%
  • Magnetic Quantum Dots 100%
  • Molecule-based Magnetic Materials 100%
  • Multivalent Metal 100%
  26 Zitate (Scopus)

• Olefin epoxidation by methyltrioxorhenium: A density functional study on energetics and mechanisms

  Gisdakis, P., Antonczak, S., Köstlmeier, S., Herrmann, W. A. & Rösch, N., 1998, in: Angewandte Chemie International Edition in English. 37, 16, S. 2211-2214 4 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung
  77 Zitate (Scopus)

• On C-C coupling by carbene-stabilized palladium catalysts: A density functional study of the heck reaction

  Albert, K., Gisdakis, P. & Rösch, N., 13 Apr. 1998, in: Organometallics. 17, 8, S. 1608-1616 9 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Carbenes 100%
  • C-C Coupling 100%
  • Palladium Catalyst 100%
  • Heck Reaction 100%
  • Density Functional Study 100%
  165 Zitate (Scopus)

• One-dimensional delocalized adsorbate bloch states on a semiconductor surface: C₂H₄/Si(001)-(2×1)

  Widdra, W., Fink, A., Gokhale, S., Trischberger, P., Menzel, D., Birkenheuer, U., Gutdeutsch, U. & Rösch, N., 1998, in: Physical Review Letters. 80, 19, S. 4269-4272 4 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Semiconductor Surface 100%
  • Ethylene 100%
  • Si(111) 100%
  • Adsorbate 100%
  • Bloch States 100%
  73 Zitate (Scopus)

• PH-Functional Phosphines with 1,1′-Biphenyl-2,2′-bis(methylene) and 1,1′-Binaphthyl-2,2′-bis(methylene) Backbones

  Bitterer, F., Herd, O., Kühnel, M., Stelzer, O., Weferling, N., Sheldrick, W. S., Hahn, J., Nagel, S. & Rösch, N., 1998, in: Inorganic Chemistry. 37, 25, S. 6408-6417 10 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Methylene 100%
  • 1,1′-binaphthyl 100%
  • Biphenyl-2 100%
  • Functional Phosphine 100%
  • Biphenyl 100%
  25 Zitate (Scopus)

• Quantum chemical modeling of structure and absorption spectra of the chromophore in green fluorescent proteins

  Voityuk, A. A., Michel-Beyerle, M. E. & Rösch, N., 15 Mai 1998, in: Chemical Physics. 231, 1, S. 13-25 13 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Structure Modeling 100%
  • Absorption Spectra 100%
  • Chromophore 100%
  • Green Fluorescent Protein 100%
  • Quantum Chemical Modeling 100%
  112 Zitate (Scopus)

• Splitting of cyclobutane-type uracil dimer cation radicals. Hartree-Fock, MP2, and density functional studies

  Rak, J., Voityuk, A. A. & Rösch, N., 3 Sept. 1998, in: Journal of Physical Chemistry A. 102, 36, S. 7168-7175 8 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Cyclobutane 100%
  • Radical Cation 100%
  • Uracil Dimer 100%
  • Hartree-Fock 100%
  • Density Functional Study 100%
  23 Zitate (Scopus)

• Structure and rotation barriers for ground and excited states of the isolated chromophore of the green fluorescent protein

  Voityuk, A. A., Michel-Beyerle, M. E. & Rösch, N., 6 Nov. 1998, in: Chemical Physics Letters. 296, 3-4, S. 269-276 8 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Chromophore 100%
  • Excited States 100%
  • Green Fluorescent Protein 100%
  • Rotation Barrier 100%
  • Ground State 100%
  100 Zitate (Scopus)

• Substrate Oxidation in the Active Site of Xanthine Oxidase and Related Enzymes. A Model Density Functional Study

  Voityuk, A. A., Albert, K., Romão, M. J., Huber, R. & Rösch, N., 1998, in: Inorganic Chemistry. 37, 2, S. 176-180 5 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Active Sites 100%
  • Hydride Transfer 100%
  • Molybdenum 100%
  • Xanthine Oxidase 100%
  • Density Functional Study 100%
  49 Zitate (Scopus)
• 1997

  Ab initio study on the structure and splitting of the uracil dimer anion radical

  Voityuk, A. A. & Rösch, N., 30 Okt. 1997, in: Journal of Physical Chemistry A. 101, 44, S. 8335-8338 4 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Ab Initio Study 100%
  • Uracil Dimer 100%
  • Radical Anions 100%
  • Radical Anion 100%
  • dimer 100%
  39 Zitate (Scopus)

• A Density Functional Study of Metal-Ligand Bonding in [(PR₃)₂M]⁺ and [PR₃MCl] (M = Ag, Au; R = H, Me) Complexes

  Bowmaker, G. A., Schmidbaur, H., Krüger, S. & Rösch, N., 23 Apr. 1997, in: Inorganic Chemistry. 36, 9, S. 1754-1757 4 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Bond Length 100%
  • Metal-ligand Cooperation 100%
  • Ag-Au 100%
  • Density Functional Study 100%
  • Density Functional Theory 100%
  54 Zitate (Scopus)

• Adsorption of Pd atoms and Pd₄ clusters on the MgO(001) surface: A density functional study

  Yudanov, I. V., Vent, S., Neyman, K., Pacchioni, G. & Rösch, N., 29 Aug. 1997, in: Chemical Physics Letters. 275, 3-4, S. 245-252 8 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Adsorption 100%
  • MgO Surface 100%
  • Density Functional Study 100%
  • Density 100%
  • Magnesium Oxide 100%
  85 Zitate (Scopus)

• A Novel Anionic Gold-Indium Cluster Compound: Synthesis and Molecular and Electronic Structure

  Gabbaï, F. P., Chung, S. C., Schier, A., Krüger, S., Rösch, N. & Schmidbaur, H., 1997, in: Inorganic Chemistry. 36, 25, S. 5699-5705 7 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Tetrahydrofuran 100%
  • Molecular Structure 100%
  • Compound Synthesis 100%
  • Cluster Compounds 100%
  • Electronic Structure 100%
  32 Zitate (Scopus)

• CO interaction with alkali metal cations in zeolites: A density functional model cluster study

  Ferrari, A. M., Neyman, K. M. & Rösch, N., 6 Nov. 1997, in: Journal of Physical Chemistry B. 101, 45, S. 9292-9298 7 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Model Cluster 100%
  • Zeolite 100%
  • Alkali 100%
  • Alkali Metal Cations 100%
  • Density Functional Model 100%
  99 Zitate (Scopus)

• Density functional cluster description of ionic materials: improved boundary conditions for MgO clusters with the help of cation model potentials

  Yudanov, I. V., Nasluzov, V. A., Neyman, K. M. & Rösch, N., 1997, in: International Journal of Quantum Chemistry. 65, 5, S. 975-986 12 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Model Potential 100%
  • Density Functional 100%
  • MgO Clusters 100%
  • Cluster Description 100%
  • Ionic Materials 100%
  67 Zitate (Scopus)

• Density functional studies on amino-substituted methane and silane

  Albert, K. & Rösch, N., 1997, in: Chemische Berichte. 130, 12, S. 1745-1749 5 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Methane 100%
  • Amino 100%
  • Silane 100%
  • Amino Group 100%
  • Silicon Compounds 100%
  11 Zitate (Scopus)

• Electronic structure investigations of metal species supported by ionic substrates

  Rösch, N., Neyman, K. M. & Pacchioni, G., Feb. 1997, in: American Chemical Society, Division of Petroleum Chemistry, Preprints. 42, 1, S. 35-37 3 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

• From clusters to bulk: A relativistic density functional investigation on a series of gold clusters Au_n, n = 6,... ,147

  Häberlen, O. D., Chung, S. C., Stener, M. & Rösch, N., 22 Feb. 1997, in: Journal of Chemical Physics. 106, 12, S. 5189-5201 13 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Gold Clusters 100%
  • Functional Investigation 100%
  • Generalized Gradient Approximation 100%
  • Relativistic Density Functional 100%
  • Volume 100%
  357 Zitate (Scopus)

• Is CO chemisorbed on Pt anomalous compared with Ni and Pd? An example of surface chemistry dominated by relativistic effects

  Pacchioni, G., Chung, S. C., Krüger, S. & Rösch, N., Dez. 1997, in: Surface Science. 392, 1-3, S. 173-184 12 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Repulsion 100%
  • Surface Chemistry 100%
  • Back-donation 100%
  • Relativistic Effects 100%
  • Chemisorbed 100%
  65 Zitate (Scopus)

• Lewis acidity and reactivity of transition metal oxo complexes. A comparative density functional study of CH₃ReO₃, CH₃TcO₃, and their base adducts

  Köstlmeier, S., Nasluzov, V. A., Herrmann, W. A. & Rösch, N., 15 Apr. 1997, in: Organometallics. 16, 8, S. 1786-1792 7 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Rhenium 100%
  • Lewis Acidity 100%
  • Density Functional Study 100%
  • Metal-oxo 100%
  • Density Functional Theory 100%
  32 Zitate (Scopus)

• On cluster embedding schemes based on orbital space partitioning

  Gutdeutsch, U., Birkenheuer, U., Krüger, S. & Rösch, N., 8 Apr. 1997, in: Journal of Chemical Physics. 106, 14, S. 6020-6030 11 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Orbital Space 100%
  • Space Partition 100%
  • Embedding Scheme 100%
  • Cluster Embedding 100%
  • Minimizes 100%
  31 Zitate (Scopus)

• Prediction of alternative structures of the molybdenum site in the xanthine oxidase-related aldehyde oxido reductase

  Voityuk, A. A., Albert, K., Kostlmeier, S., Nasluzov, V. A., Neyman, K. M., Hof, P., Huber, R., Romao, M. J. & Rosch, N., 1997, in: Journal of the American Chemical Society. 119, 13, S. 3159-3160 2 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung
  34 Zitate (Scopus)

• Protonation effects on the chromophore of green fluorescent protein. Quantum chemical study of the absorption spectrum

  Voityuk, A. A., Michel-Beyerle, M. E. & Rösch, N., 27 Juni 1997, in: Chemical Physics Letters. 272, 3-4, S. 162-167 6 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Absorption Spectra 100%
  • Chromophore 100%
  • Quantum Chemistry 100%
  • Green Fluorescent Protein 100%
  • Protonation Effect 100%
  86 Zitate (Scopus)

• Size dependence of bond length and binding energy in palladium and gold clusters

  Krüger, S., Vent, S. & Rösch, N., 1997, in: Berichte der Bunsengesellschaft/Physical Chemistry Chemical Physics. 101, 11, S. 1640-1643 4 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Binding Energy 100%
  • Size Dependence 100%
  • Bond Length 100%
  • Gold Clusters 100%
  • Palladium Clusters 100%
  51 Zitate (Scopus)

• Steric Effects on Dinitrogen Cleavage by Three-Coordinate Molybdenum(IH) Complexes: A Molecular Mechanics Study

  Hahn, J., Landis, C. R., Nasluzov, V. A., Neyman, K. M. & Rösch, N., 1997, in: Inorganic Chemistry. 36, 18, S. 3947-3951 5 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Steric Effect 100%
  • Three-coordinate 100%
  • Tert-butyl 100%
  • Molybdenum 100%
  • Molecular Mechanics 100%
  33 Zitate (Scopus)

• Structure and vibrations of adsorption complexes NH₃/Ru(001): Density functional model cluster studies

  Neyman, K. M., Staufer, M., Nasluzov, V. A. & Rösch, N., 23 Mai 1997, in: Journal of Molecular Catalysis A: Chemical. 119, 1-3, S. 245-251 7 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Hollow 100%
  • Model Cluster 100%
  • Density Functional Model 100%
  • Adsorption Complex 100%
  • Cluster Studies 100%
  15 Zitate (Scopus)

• Systematic density functional study of the adsorption of transition metal atoms on the MgO(001) surface

  Yudanov, I., Pacchioni, G., Neyman, K. & Rösch, N., 10 Apr. 1997, in: Journal of Physical Chemistry B. 101, 15, S. 2786-2792 7 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Adsorption 100%
  • Oxides 100%
  • Transition Metal Atoms 100%
  • MgO Surface 100%
  • Density Functional Study 100%
  267 Zitate (Scopus)

• The molybdenum site in the xanthine oxidase-related aldehyde oxidoreductase from Desulfovibrio gigas and a catalytic mechanism for this class of enzymes

  Romão, M. J., Rösch, N. & Huber, R., Dez. 1997, in: Journal of Biological Inorganic Chemistry. 2, 6, S. 782-785 4 S.

  Publikation: Beitrag in Fachzeitschrift › Übersichtsartikel › Begutachtung

  • Catalytic Mechanism 100%
  • Molybdenum 100%
  • Desulfovibrio 100%
  • Xanthine Oxidase 100%
  • Aldehyde Oxidoreductase 100%
  23 Zitate (Scopus)
• 1996

  A Density Functional Study of Trigold Oxonium Complexes and of Their Dimerization

  Chung, S. C., Krüger, S., Schmidbaur, H. & Rösch, N., 1996, in: Inorganic Chemistry. 35, 18, S. 5387-5392 6 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Dimerization 100%
  • Density Functional Study 100%
  • Oxonium 100%
  • Density Functional Theory 100%
  • Steric Repulsion 66%
  35 Zitate (Scopus)

• Adsorption complexes on oxides: Density functional model cluster studies

  Neyman, K. M., Pacchioni, G. & Rösch, N., 1996, Theoretical and Computational Chemistry. C Aufl. Elsevier, S. 569-619 51 S. (Theoretical and Computational Chemistry; Band 4, Nr. C).

  Publikation: Beitrag in Buch/Bericht/Konferenzband › Kapitel › Begutachtung

  • Oxides 100%
  • Model Cluster 100%
  • Zeolite 100%
  • Density Functional Model 100%
  • Adsorption Complex 100%
  35 Zitate (Scopus)

• A quantum chemical study of photoinduced DNA repair: On the splitting of pyrimidine model dimers initiated by electron transfer

  Voityuk, A. A., Michel-Beyerle, M. E. & Rösch, N., 9 Okt. 1996, in: Journal of the American Chemical Society. 118, 40, S. 9750-9758 9 S.

  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Photoinduced 100%
  • Pyrimidine 100%
  • Electron Transfer 100%
  • Quantum Chemistry 100%
  • DNA Repair 100%
  52 Zitate (Scopus)

• 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

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  Publikation: Beitrag in Fachzeitschrift › Artikel › Begutachtung

  • Spectroscopy Studies 100%
  • Bending Mode 100%
  • Infrared Spectroscopy 100%
  • (001) Surface 100%
  • Density Functional 100%
  29 Zitate (Scopus)