Prof. Dr. Michael Römelt

Profil

• 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

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

• Digitallabor Mathematik für die Chemie

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

• Entwicklung effizienter Methoden zur Beschreibung dynamischer Elektronenkorrelationseffekte in stark korrelierten molekularen Systemen

  Quelle ↗

  Förderer: DFG Sachbeihilfe Zeitraum: 01/2025 - 12/2026 Projektleitung: Prof. Dr. Michael Römelt

• Gemischte Metalloxidcluster: Modellsysteme für katalytisch aktive Materialien

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  Förderer: DFG Sachbeihilfe Zeitraum: 07/2023 - 09/2027 Projektleitung: Prof. Dr. rer. nat. Dr. h.c. Joachim Sauer, Prof. Dr. Michael Römelt

• Untersuchung der Reduktion von Kohlenstoffdioxid durch Fe-Ni Sulfide mit modernen Elektronenstrukturmethoden: Ein Fall von "Multistate Reactivity"?

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  Förderer: DFG Sachbeihilfe Zeitraum: 10/2021 - 09/2024 Projektleitung: Prof. Dr. Michael Römelt

• Untersuchung komplexer molekularer Systeme mit modernen ab initio Multireferenzmethoden

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  Förderer: DFG Nachwuchsgruppe Zeitraum: 01/2018 - 12/2024 Projektleitung: Prof. Dr. Michael Römelt

• Untersuchung komplexer molekularer Systeme mit modernen ab initio Multireferenzmethoden

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  Förderer: DFG Nachwuchsgruppe Zeitraum: 01/2023 - 12/2024 Projektleitung: Prof. Dr. Michael Römelt

• Untersuchung von biologisch inspirierten und enzymatischen Multicopper-Systemen mit magnetischer Spektroskopie und modernen Multireferenzmethoden

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  Förderer: DFG Sachbeihilfe Zeitraum: 03/2022 - 07/2024 Projektleitung: Prof. Dr. Michael Römelt

• Science & Startups Berlin

  T

  9 Treffer55.1%
  • Zuwendung im Rahmen des Programms „exist – Existenzgründungen aus der Wissenschaft“ aus dem Bundeshaushalt, Einzelplan 09, Kapitel 02, Titel 68607, Haushaltsjahr 2026, sowie aus Mitteln des Europäischen Strukturfonds (hier Euro-päischer Sozialfonds Plus – ESF Plus) Förderperiode 2021-2027 – Kofinanzierung für das Vorhaben: „exist Women“
    T

    55.1%

• Peugeot Citroen Automobiles S.A.

  PT

  11 Treffer53.9%
  • EU: Monomer Sequence Control in Polymers: Toward Next-Generation Precision Materials (EURO-SEQUENCES)
    T

    53.9%

• Ionera Technologies GmbH

  PT

  11 Treffer53.9%
  • EU: Monomer Sequence Control in Polymers: Toward Next-Generation Precision Materials (EURO-SEQUENCES)
    T

    53.9%

• BASF SE

  P

  8 Treffer53.5%
  • Integrated Self-Assembled SWITCHable Systems and Materials: Towards Responsive Organic Electronics – A Multi-Site Innovative Training Action (iSwitch)
    P

    53.5%
  • SIB-DE_Forschung - Sodium-Ion-Battery Deutschland (SIB:DE Initiative) - Eignung der Natrium-Ionen-Technologie für die europäische Energie- und Mobilitätswende
    P

    46.8%

• A.P.E. Research srl

  PT

  16 Treffer53.5%
  • Integrated Self-Assembled SWITCHable Systems and Materials: Towards Responsive Organic Electronics – A Multi-Site Innovative Training Action (iSwitch)
    P

    53.5%
  • EU: Bottom-Up Generation of atomicalLy Precise syntheTIc 2D MATerials for High Performance in Energy and Electronic Applications – A Multi-Site Innovative Training Action (ULTIMATE)
    T

    50.6%

• Scriba Nanotecnologie SRL

  P

  6 Treffer53.5%
  • Integrated Self-Assembled SWITCHable Systems and Materials: Towards Responsive Organic Electronics – A Multi-Site Innovative Training Action (iSwitch)
    P

    53.5%

• Asociación Centro de Investigación Cooperativa en Nanociencia – CIC nanoGUNE

  PT

  8 Treffer53.4%
  • DYnamic control in hybrid plasmonic NAnopores: road to next generation multiplexed single MOlecule detection
    T

    53.4%

• Magwel NV

  PT

  11 Treffer53.1%
  • EU: Simulation in Multiscale Physical and Biological Systems (STIMULATE)
    T

    53.1%

• International Business Machines Corporation Research GmbH

  PT

  21 Treffer53.1%
  • EU: Simulation in Multiscale Physical and Biological Systems (STIMULATE)
    T

    53.1%
  • EU: Bottom-Up Generation of atomicalLy Precise syntheTIc 2D MATerials for High Performance in Energy and Electronic Applications – A Multi-Site Innovative Training Action (ULTIMATE)
    T

    50.6%

• NVIDIA GmbH

  PT

  11 Treffer53.1%
  • EU: Simulation in Multiscale Physical and Biological Systems (STIMULATE)
    T

    53.1%

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

  2008

  Inorganic Chemistry · 239 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

  Among the rare bimetallic complexes known for the reduction of CO₂, Co^IICo^II and Zn^IICo^II hexamine cryptates are described as efficient photocatalysts. In close relation to the active sites of natural, CO₂-reducing enzymes, we recently reported the asymmetric cryptand {N^SN^N}_m ({N^SN^N}_m = N[(CH₂)₂SCH₂(<i>m</i>-C₆H₄)CH₂NH(CH₂)₂]₃N) comprising distinct sulphur- and nitrogen-rich binding sites and the corresponding Cu^IM^II (M^II = Co^II, Ni^II, Cu^II) complexes. To gain insight into the effect of metals in different oxidation states and sulphur-incorporation on the photocatalytic activity, we herein investigate the Cu^ICo^II complex of {N^SN^N}_m as catalyst for the visible light-driven reduction of CO₂. After 24 h irradiation with LED light of 450 nm, Cu^ICo^II-{N^SN^N}_m shows a high efficiency for the photocatalytic CO₂-to-CO conversion with 9.22 μmol corresponding to a turnover number of 2305 and a high selectivity of 98% over the competing H₂ 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.

• Oxygen Sensitivity of [FeFe]-Hydrogenase: A Comparative Study of Active Site Mimics Inside vs Outside the Enzyme

  2023

  ChemRxiv · 3 Zitationen · DOI

  [FeFe]-hydrogenase is nature’s most efficient proton reducing and H2 oxidizing enzyme. However, biotechnological applications are hampered by the pronounced O2 sensitivity of this metalloenzyme, and the mechanism of aerobic deactivation is poorly understood. Here, we explore the oxygen reactivi-ty of four mimics of the organometallic active site cofactor of [FeFe]-hydrogenase, [Fe2(adt)(CO)6-x(CN)x]x– and [Fe2(pdt)(CO)6-x(CN)x]x– (x = 1, 2) as well as the corresponding cofactor variants of the enzyme by means of molecular spectroscopy. Additionally, we describe a straightforward and scalable synthetic recipe for the active site precursor complex Fe2(adt)(CO)6. Our data indicate that the amino-dithiolate (adt) complex, which is the synthetic precursor of the natural active site cofactor, is most oxygen sensitive. This observation highlights the significance of proton transfer in aerobic degradation and facilitates the identification of the responsible reactive oxygen species (ROS). Moreover, we show that the ligand environment of the iron ions critically influences the reactivity with O2 and ROS as the oxygen sensitivity increases with the exchange of ligands from CO to CN–. In summary, our results shine light on the chemistry of oxygen-induced deactivation of [FeFe]-hydrogenase. The trends in aer-obic deactivation observed for the model complexes are in line with the respective enzyme variants. This similarity underscores the relevance of model systems in understanding the enzyme and validates their potential as important tools for elucidating the chemistry of oxygen-induced deactivation of [FeFe]-hydrogenase and hydrogen turnover.

• CCDC 2446600: Experimental Crystal Structure Determination

  2026

  The Cambridge Structural Database · DOI

  An entry from the Cambridge Structural Database, the world’s repository for small molecule crystal structures. The entry contains experimental data from a crystal diffraction study. The deposited dataset for this entry is freely available from the CCDC and typically includes 3D coordinates, cell parameters, space group, experimental conditions and quality measures.

• Involvement of Nickel Carbonites in the Formation of Oxalate: a Combined Experimental and Computational Study

  2025

  ChemRxiv · DOI

• A Kβ valence to core X-ray emission approach for fluorine and oxygen differentiation in Zr compounds

  2025

  ChemRxiv · DOI

  Distinguishing between neighbouring atomic number elements in the vicinity of a probed metal centre is challenging when using X-ray spectroscopies. This study shows the suitability of X-ray emission spectroscopy (XES) to probe a ligand (ns, np) – Zr (4d) to Zr (1s) valence to core (VtC) emission line in Zr based compounds. We sucessully demonstrate the differentiation between fluorine and oxygen environments around Zr. These findings were directly applied to compounds that have been reported for catalytic activity in C-F bond activation or oxygen evolution reactions. The results show different contributions of the respective precursors , oxygen, and fluorine in the local environment of the compounds.

• A Recursive Formulation of One-Electron Coupling Coefficients for Spin-Adapted Configuration Interaction Calculations Featuring Many Unpaired Electrons

  2022

  DOI

  This work reports on a novel computational approach to the efficient evaluation of one-electron coupling coefficients as they are required during spin-adapted electronic structure calculations of the configuration interaction type. The presented approach relies on the equivalence of the representation matrix of excitation operators in the basis of configuration state functions and the representation matrix of permutation operators in the basis of genealogical spin eigenfunctions. After the details of this connection are established for every class of one-electron excitation operator, a recursive scheme to evaluate permutation operator representations originally introduced by Yamanouchi and Kotani is recapitulated. On the basis of this scheme we have developed an efficient algorithm that allows the evaluation of all nonredundant coupling coefficients for systems with 20 unpaired electrons and a total spin of S = 0 within only a few hours on a simple Desktop-PC. Furthermore, a full-CI implementation that utilizes the presented approach to one-electron coupling coefficients is shown to perform well in terms of computational timings for CASCI calculations with comparably large active spaces. More importantly, however, this work paves the way to spin-adapted and configuration driven selected configuration interaction calculations with many unpaired electrons.

• Werner Kutzelnigg (1933 – 2019)

  2020

  Nachrichten aus der Chemie · DOI

• Symposium für theoretische Chemie 2016: Chemie in Lösung

  2017

  Nachrichten aus der Chemie · DOI

  Ende September 2016 fand in Bochum das 52. Symposium für theoretische Chemie (STC) statt. Dominik Marx, Lehrstuhlinhaber für theoretische Chemie an der Universität Bochum, organisierte die Veranstaltung unterstützt durch den DFG-Exzellenzcluster Resolv (Ruhr Explores Solvation, EXC 1069). Etwa 400 Teilnehmer aus Hochschule und Industrie besuchten das Symposium. 13 eingeladene internationale Wissenschaftler hielten Vorträge zu verschiedenen Aspekten des Tagungsthemas Chemistry in Solution; zudem gab es 30 Kurzvorträge und mehr als 250 Posterbeiträge. Das Symposium für theoretische Chemie ist die wichtigste internationale Tagung der theoretischen Chemie im deutschsprachigen Raum und findet jährlich an wechselnden Orten in Deutschland, Österreich oder der Schweiz statt.

• Phenanthroimidazole Mediators - Immobilization on Electrodes and Mechanistic Studies

  2016

  ECS Meeting Abstracts · DOI

  The use of redox mediators is a well-established approach in electrosynthesis to lower kinetic barriers, to improve product selectivity and to suppress electrode fouling.[1] Recently we have developed a new series of metal‐free and easy-to-synthesize redox mediators based on the phenanthro[9,10- d ]imidazole framework (see figure below, left).[2] Upon anodic oxidation these compounds form stable radical cations which can be used to catalyze the oxidation of benzylic alcohols and ethers. By selection of a suitable substitution pattern the oxidation potential of the mediator can be adapted to the redox potential of a specific redox reaction. Our efforts are currently focused on the immobilization of alkyne-modified phenanthroimidazoles on carbon electrodes via Cu(I)-catalyzed azide-alkyne cycloaddition (see figure below, right). Our goal is to simplify the product separation after an electrolysis and to improve the long-term stability of the mediator. By attachment to the electrode surface we were able to increase the turnover numbers by several orders of magnitude while maintaining reasonable reaction rates. Further studies are directed towards a better understanding of the mechanism of the charge transfer between mediator and substrate as well as the chemical follow-up reactions. A combination of spectroelectrochemical experiments and computational studies will be used to discuss possible intermediates and transition states. References: [1] R. Francke, R. D. Little, Chem. Soc. Rev. 2014 , 43 , 2492. [2] R. Francke, R. D. Little, J. Am. Chem. Soc. 2014 , 136 , 427. Figure 1

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Name

Prof. Dr. Michael Römelt

Titel

Prof. Dr.

Fakultät

Mathematisch-Naturwissenschaftliche Fakultät

Institut

Institut für Chemie

Arbeitsgruppe

Theoretische Chemie

Telefon

+49 30 2093-82702

HU-FIS-Profil

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Zuletzt gescrapt

26.4.2026, 01:11:09