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TU Berlin

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Dipl.-Chem. Florian Meier

Florian Meier
Florian Meier
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Research Topics:

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Applied quantum chemistry addressed to chemical questions in the area of catalysis:

“Fundamental Understanding of catalytic activity based on the electron density & tight linkage between theory and experiment via modeling of molecular properties”

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  • Analysis of oxidation states & bonding properties (ELI, ELF, QTAIM, Mullikan, NBO/NPA), Analysis of reaction pathways. 

  • Calculations of molecular properties like EPR-Parameters (g-tensors, hyperfine coupling tensors) or NMR-Parameters for diamagnetic systems, as well as for paramagnetic systems (nuclear shielding constants -> chemical shifts, J-couplings).
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  • Important aspect: relativistic effects (by perturbational treatment in a non-relativistic framework, by use of effective core potentials or by 2- and 4-component – fully - relativistic calculations). 

Collaborations within UniCat:

  • AG Prof. Dr. M. Driess
  • AG Prof. Dr. C. Limberg

Publications:

  • Relativistic Four-Component DFT Calculations of 1H NMR Chemical Shifts in Transition-Metal Hydride Complexes: Unusual High-Field Shifts Beyond the Buckingham–Stephens Model; P. Hrobárik, V. Hrobáriková, F. Meier, M. Repiský, S. Komorovský, M. Kaupp, J. Phys. Chem. A, 2011, 115(22), 5654–5659.
  • Modeling Environmental Effects on Charge Density Distributions in Polar Organometallics. Validation of Embedded Cluster Models for the Methyl Lithium Crystal; K. Götz, F. Meier, C. Gatti, A. Burow, M. Sierka, J. Sauer, M. Kaupp, J. Comput. Chem., 2010, 31, 2568-2576.
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