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TU Berlin

Inhalt des Dokuments

Publications 2000 - 2004

2004

  • Scalar relativistic calculations of hyperfine coupling tensors using the Douglas-Kroll-Hess method I. Malkin, O. L. Malkina, V. G. Malkin, M. Kaupp, Chem. Phys. Lett. 2004, 396, 268-276.
  • Calculation of 19F NMR Chemical Shifts in Uranium Complexes Using Density Functional Theory and Pseudopotentials M. Straka, M. Kaupp, Chem. Phys. 2004, 311, 45-56.
  • Ab Initio Molecular Dynamics Simulations and g-Tensor Calculations of Aqueous Benzosemiquinone: Effects of Regular and "T-Stacked" Hydrogen Bonds J. R. Asher, N. L. Doltsinis, M. Kaupp, J. Am. Chem. Soc. 2004, 126, 9854-9861.
  • "Unexpected" 29Si NMR Chemical Shifts in Heteroatom-Substituted Silyllithium Compounds: A Quantum Chemical Analysis D. Auer, M. Kaupp, C. Strohmann, Organometallics 2004, 23, 3647-3655.
  • Unrestricted open-shell Kohn-Sham scheme with local hybrid exchange-correlation potentials. Improved calculation of electronic g-tensors for transition-metal complexes A. V. Arbuznikov, M. Kaupp, Chem. Phys. Lett. 2004, 391, 16-21.
  • Spin-Orbit Effects on Hyperfine Coupling Tensors in Transition Metal Complexes Using Hybrid Density Functionals and Accurate Spin-Orbit Operators C. Remenyi, A. V. Arbuznikov,. R. Reviakine, J. Vaara, M. Kaupp, J. Phys. Chem. A 2004, 108, 5026-5033.
  • Spin-orbit induced anomalous pH dependence in 1H NMR spectra of CoIII amine complexes - a diagnostic tool for structure elucidation K. Hegetschweiler, D. Kuppert, J. Huppert, M. Straka, M. Kaupp, J. Am. Chem. Soc. 2004, 126, 6728-6738.
  • 13C-NMR Study of Halogen Bonding of Haloarenes. Measurements of Solvent Effects and Theoretical Analysis R. Glaser, N. Chen, H. Wu, N. Knotts, M. Kaupp, J. Am. Chem. Soc. 2004, 126, 4412-4419.
  • Validation of Density Functional Methods for Computing Structures and Energies of Mercury(IV) Complexes S. Riedel, M. Straka, M. Kaupp, Phys. Chem. Chem. Phys. 2004, 6, 1122-1127.
  • Construction of local hybrid exchange-correlation potentials. Evaluation for nuclear shielding constants A. V. Arbuznikov, M. Kaupp, Chem. Phys. Lett. 2004, 386, 8-16.
  • Electronic g-Tensors of Semiquinones in Photosynthetic Reaction Centers. A Density Functional Study S. Kacprzak, M. Kaupp, J. Phys. Chem. B 2004, 108, 2464-2469.
  • On the Lack of Correlation between Bond Lengths, Dissociation Energies and Force Constants. The Fluorine-Substituted Ethane Homologues M. Kaupp, S. Riedel, Inorg. Chim. Acta 2004, 357, 1865-1872.
  • Relativistic Spin-Orbit Effects on Hyperfine Coupling Tensors by Density Functional Theory A. V. Arbuznikov, J. Vaara, M. Kaupp, J. Chem. Phys. 2004, 120, 2127-2139.
  • Trigonal Prismatic or not Trigonal Prismatic? On the Mechanisms of Oxygen-Atom Transfer in Molybdopterin-Based Enzymes M. Kaupp, Angew. Chemie 2004, 116, 554-558; Angew. Chemie Int. Ed. Engl. 2004, 43, 546-549.
  • Solvent Effects on g-Tensors of Semiquinone Radical Anions: Polarizable Continuum vs Cluster Models I. Ciofini, R. Reviakine, A. Arbuznikov, M. Kaupp, Theor. Chem. Acc. 2004, 111, 132-140.
  • Calculation of NMR and EPR Parameters. Theory and Applications (Ed. M. Kaupp, M. Bühl, V. G. Malkin) Wiley-VCH, Weinheim 2004 (Book).
  • Interpretation of NMR Chemical Shifts M. Kaupp, in Calculation of NMR and EPR Parameters. Theory and Applications (Ed. M. Kaupp, M. Bühl, V. G. Malkin) Wiley-VCH, Weinheim 2004.

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2003

  • The self-consistent implementation of exchange-correlation functionals depending on the local kinetic energy density A. V. Arbuznikov, M. Kaupp, Chem. Phys. Lett. 2003, 381, 495-504.
  • Elemental Gallium as a Source of Novel Subvalent Gallium Units in Unprecedented Ga/Rh Clusters M. Scheer, M. Kaupp, A. V. Virovets, S. N. Konchenko, Angew. Chemie 2003, 115, 5237-5240; Angew. Chemie, Int. Ed. Engl. 2003, 42, 5083-5086.
  • New Zwitterionic Spirocyclic l5Si-Silicates with an SiX4C Skeleton (X = S, O) Containing Two Ligands of the Dithiolato(2~V) or Diolato(2~V) Type: Synthesis, Structure, and Bonding Situation R. Bertermann, A. Biller, M. Kaupp, M. Penka, O. Seiler, R. Tacke, Organometallics 2003, 22, 4104-4110.
  • Relativistic Effects on NMR Chemical Shifts M. Kaupp, in Relativistic Electronic Structure Theory II: Applications (Ed. P. Schwerdtfeger), series Theoretical and Computational Chemistry Elsevier, Amsterdam 2003 (review).
  • In Situ Study on the Wet Chemical Synthesis of Nanoscopic Pt Colloids by "Reductive Stabilization" K. Angermund, M. Bühl, U. Endruschat, F. T. Mauschick, R. Mörtel, R. Mynott, B. Tesche, N. Waldöfner, H. Bönnemann, G. Köhl, H. Modrow, J. Hormes, E. Dinjus, F. Gassner, H.-G. Haubold, T. Vad, M. Kaupp, J. Phys. Chem. B 2003, 107 , 7507-7515.
  • Understanding Substituent Effects on 29Si Chemical Shifts and Bonding in Disilenes. A Quantum Chemical Analysis D. Auer, C. Strohmann, A. V. Arbuznikov, M. Kaupp, Organometallics 2003, 22, 2442-2449.
  • 29Si NMR Chemical Shifts of 4- and 5-Membered Organosilacycles, Experimental and Theoretical Studies K. Strohfeldt, K. Andres, R. Bertermann, E. Wack, M. Kaupp, C. Strohmann in Organosilicon Chemistry V (Eds.: N. Auner, J. Weis), Wiley-VCH, Weinheim, 2003.
  • Ab initio and Density Functional Calculations of Electronic g-Tensors for Organic Radicals M. Kaupp in EPR Spectroscopy of Free Radicals in Solids. Trends in Methods and Application (Eds. A. Lund, M. Shiotani) Kluwer, Dordrecht, 2003 (review).
  • g-Tensor and Spin Density of the Modified Tyrosyl Radical in Galactose Oxidase. A Density Functional Study M. Kaupp, T. Gress, R. Reviakine, O. L. Malkina, V. G. Malkin, J. Phys. Chem. B 2003, 107, 331-337.
  • The Reaction of Pentadienyl Complexes with Metal Carbonyls: Synthetic, Structural and Theoretical Studies of Metallabenzene-p-Complexes U. Effertz, U. Englert, F. Podewils, A. Salzer, T. Wagner, M. Kaupp, Organometallics 2003, 22, 264-274.

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2002

  • The Trigonal Prismatic Structure of Tris(Butadiene)-Molybdenum and Related Complexes Revisited: Diolefin or Metallacyclopentene Coordination? M. Kaupp, T. Kopf, A. Murso, D. Stalke, C.Strohmann, J. R. Hanks, F. G. N. Cloke, P. B. Hitchcock, Organometallics 2002, 21, 5021-5028.
  • Validation study of meta-GGA functionals and of a model exchange-correlation potential in density functional calculations of EPR parameters A. V. Arbuznikov, M. Kaupp, V. G. Malkin, R. Reviakine, O. L. Malkina, Phys. Chem. Chem. Phys. 2002, 4, 5467-5474.
  • Understanding the Unusual g-Values and the Spin Density Distribution of Hydrogen Atoms Trapped in Silasesquioxane M. Kaupp, J. Asher, A. Arbuznikov, A. Patrakov, Phys. Chem. Chem. Phys. 2002, 21, 5458-5466.
  • Multi-Frequency EPR Study and Density-Functional g-Tensor Calculations of Persistent Organorhenium Radical Complexes S. Frantz, H. Hartmann, N. Doslik, M. Wanner, W. Kaim, H.-J. Kümmerer, G. Denninger, A.-L. Barra, C. Duboc-Toia, J. Fiedler, I. Ciofini, C. Urban, M. Kaupp, J. Am. Chem. Soc. 2002, 124, 10563-10571.
  • The Function of Photosystem I. Quantum Chemical Insight into the Role of Tryptophan-Quinone Interactions M. Kaupp, Biochemistry 2002, 40, 2895-2900.
  • Density Functional Calculations of Electronic g-Tensors for Semiquinone Radical Anions. The Role of Hydrogen Bonding and Substituent Effects M. Kaupp, C. Remenyi, J. Vaara, O. L. Malkina, V. G. Malkin, J. Am. Chem. Soc. 2002, 124, 2709-2722.
  • Calculation of Electronic g-Tensors for Transition Metal Complexes Using Hybrid Density Functionals and Atomic Meanfield Spin-Orbit Operators M. Kaupp, R. Reviakine, O. L. Malkina, A. Arbuznikov, B. Schimmelpfennig, V. G. Malkin, J. Comput. Chem. 2002, 23, 794-803.

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2001

  • A Density Functional Study of EPR-Parameters for Vanadyl Complexes Containing Schiff Base Ligands M. Munzarová, M. Kaupp, J. Phys. Chem. B 2001, 105, 12644-12652.
  • Non-VSEPR Structures and Bonding in d0 Complexes M. Kaupp, Angew. Chemie 2001, 113, 3642-3677; Angew. Chemie, Int. Ed. Engl. 2001, 40, 3534-3565 (review).
  • Characterisation of the Tetrahalophosphonium Cations PBrnI4-n+ (0 < n < 4) by 31P MAS NMR, IR and Raman Spectroscopy and the Crystal Structures of PI4+AlCl4-, PI4+AlBr4- and PI4+GaI4- C. Aubauer, M. Kaupp, T. M. Klapötke, H. Nöth, H. Piotrowski, W. Schnick, J. Senker, M. Suter, J. Chem. Soc., Dalton Trans. 2001, 1880-1889.
  • Study of Relativistic Effects on Nuclear Shieldings Using Density-Functional Theory and Spin-Orbit Pseudopotentials J. Vaara, O. L. Malkina, H. Stoll, V. G. Malkin, M. Kaupp, J. Chem. Phys. 2001, 114, 61-71.

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2000

  • Density Functional Study of 17O NMR Chemical Shift and Nuclear Quadrupole Coupling Tensors in Oxyheme Model Complexes M. Kaupp, C. Rovira, M. Parrinello, J. Phys. Chem. B 2000, 104, 5200-5208.
  • Density Functional Calculations of Electronic g-Tensors Using Spin-Orbit Pseudopotentials and/or Mean-Field All-Electron Spin-Orbit Operators O. L. Malkina, J. Vaara, B. Schimmelpfennig, V. G. Malkin, M. Kaupp, J. Am. Chem. Soc. 2000, 122, 9206-9218.
  • Mechanisms of EPR Hyperfine Coupling in Transition Metal Complexes M. L. Munzarová, P. Kubácek, M. Kaupp, J. Am. Chem. Soc. 2000, 112, 11900-11913.
  • Breakdown of Bond Length-Bond Strength Correlation. A Case Study M. Kaupp, B. Metz, H. Stoll, Angew. Chemie 2000, 112, 4780-4782; Angew. Chemie, Int. Ed. Engl. 2000, 39, 4607-4609.

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