Prof. Dr. Michael Römelt

Profil

Zusammenfassung

Michael Römelt entwickelt rechnerische Methoden zur Beschreibung von Elektronenkorrelationen in komplexen molekularen Systemen, insbesondere in Metallkomplexen und katalytisch aktiven Materialien. Seine Expertise liegt in der Anwendung moderner ab-initio-Multireferenzmethoden und spektroskopischen Techniken zur Aufklärung von Reaktionsmechanismen in der Katalyse und Biokatalyse. Diese Kompetenzen ermöglichen es, katalytische Prozesse wie Methanoxidation, CO₂-Reduktion und enzymatische Reaktionen auf molekularer Ebene zu verstehen und zu optimieren.

Skills

Name

Prof. Dr. Michael Römelt

Titel

Prof. Dr.

Fakultät

Mathematisch-Naturwissenschaftliche Fakultät

Institut

Institut für Chemie

Arbeitsgruppe

Geschäftsführendes Direktorat

E-Mail

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HU-FIS-Profil

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Zuletzt gescrapt

28.6.2026, 01:11:41

• Computational study of relevant factors during catalytic methane oxidation by biomimetic Cu model complexes + Computational study of relevant factors during metal-catalyzed carbonylations of alkanes

  Quelle ↗

  Förderer: DFG Exzellenzstrategie Cluster Zeitraum: 01/2023 - 12/2025 Projektleitung: Prof. Dr. Michael Römelt

• Computer Cluster

  Quelle ↗
  409-02 · Softwaretechnik und Programmiersprachen

  Förderer: DFG sonstige Programme Zeitraum: 08/2023 - 08/2024 Projektleitung: Prof. Dr. Michael Römelt

• Digitallabor Mathematik für die Chemie

  Quelle ↗

  Förderer: Stiftung Innovation in der Hochschullehre Zeitraum: 04/2025 - 03/2027 Projektleitung: Prof. Dr. Michael Römelt

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• Calibration of Modern Density Functional Theory Methods for the Prediction of ⁵⁷Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals

  2008

  Inorganic Chemistry · 241 Zitationen · DOI

  Five density functionals including GGA (generalized gradient approximation) (BP86), meta-GGA (TPSS), hybrid meta-GGA (TPSSh), hybrid (B3LYP), and double-hybrid functionals (B2PLYP) were calibrated for the prediction of 57Fe Mössbauer isomer shifts on a set of 20 iron-containing molecules. The influence of scalar relativistic effects and the basis set dependence of the predictions were investigated.

• Reactivity studies on [Cp′MnX(thf)]2: manganese amide and polyhydride synthesis

  2012

  Chemical Science · 28 Zitationen · DOI

  The sterically encumbered 1,2,4-(Me3C)3C5H2 (Cp′) ligand allows the synthesis of stable high spin mono(cyclopentadienyl) manganese complexes [Cp′MnX(thf)]2 (X = Cl, Br, I; 1-X). Thermal stabilities of 1-X toward ligand redistribution to [Cp2′Mn] (2) and MnX2 depend on the bridging halide ligand. The kinetic stability of 1-I in solution even at elevated temperatures is noteworthy. Complexes 1 are useful starting materials for further functionalizations. Metathesis of 1-Cl with [LiN(SiMe3)2(OEt2)]2 yields the 13 valence-electron (VE) complex, [Cp′MnN(SiMe3)2] (3), while the manganese polyhydride cluster, [{Cp′Mn}4{MnH6}], was formed in the reaction of 1-I and KHBEt3. The 17 VE [MnH6]4− core of 4 is effectively shielded by four high spin [Cp′Mn]+ units. Magnetic susceptibility studies on 4 suggest weak electron exchange coupling between the spin carriers, but the spin state of the central [MnH6]4− fragment remained ambiguous. Therefore, the electronic structure of 4 was also analyzed by broken symmetry (BS) DFT calculations, which provided strong evidence for a low spin [MnH6]4− unit in agreement with previous spectrochemical studies performed on [FeH6]4−.

• A Cu^ICo^II cryptate for the visible light-driven reduction of CO₂

  2023

  Chemical Science · 9 Zitationen · DOI

  production despite working in an acetonitrile/water (4 : 1) mixture. Experiments with mononuclear counterparts and computational studies show that the high activity can be attributed to synergistic catalysis between Cu and Co. Furthermore, it was shown that an increase of the metal distance results in the loss of synergistic effects and rather single-sited Co catalysis is observed.

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