Publications
2023
- F. Beckmann, P. Woite, S. Yelin, D. Kass, D. Usvyat, M. Roemelt, C. Limberg
Two Allogenes of an O2-activating Bis(disiloxido)ferrate(II) Accessible Selectively just by Variation of the Crystallization Temperature
Chem. Eur. J. 2023, e202303614 - J. Joekel, E.B. Boydas, J. Wellauer, O. S. Wenger, M. Robert, M. Roemelt, U.-P. Apfel
A Cu'Co'' cryptate for the visible light-driven reduction of CO2
Chem. Sci. 2023, 14 12774-12783 - M. Ugandi, M. Roemelt
A configuration heatbath-CI for spin-adapted multireference electronic structure calculations with large active spaces
J. Comput. Chem. 2023, 1-17 - H. Verplancke, M. Diefenbach, J. N. Lienert, M. Ugandi, M.-P. Kitsaras, M. Roemelt, S. Stopkowicz, M. C. Holthausen
Another Torture Track for Quantum Chemistry: Reinvestigation of the Benzaldehyde Amidation by Nitrogen-Atom Transfer from Platinum(II) and Palladium (II) Metallonitrenes
Isr. J. Chem. 2023, e202300060
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2022
- S. C. Bete, L. K. May, P. Woite, M. Roemelt, M. Otte
A Copper Cage-Complex as Mimic of the pMMO CuC Site
Angew. Chem. Int. Ed. 2022, e202206120 - M. Ugandi, M. Roemelt
A Recursive Formulation of One-Electron Coupling Coefficients for Spin-Adapted Configuration Interaction Calculations Featuring Many Unpaired Electrons
Int. J. Quantum Chem. 2022, DOI: 10.1002/qua.27045 - N. Mohebbati, I. Sokolovs, P. Woite, M. Lõkov, E. Parman, M. Ugandi, I. Leito, M. Roemelt, E. Suna, R. Francke
Electrochemistry and Reactivity of Chelation-stabilized Hypervalent Bromine(III) Compounds
Chem. Eur. J. 2022, e202200974 - A. W. Markwell-Heys, M. Roemelt, A. D. Slattery, O. M. Linder-Pattona, W. M. Bloch
Linking metal-organic cages pairwise as a design approach for assembling multivariate crystalline materials
Chem. Sci. 2022, 13, 68-73 - F. Dournel, M. Koshan, P. Woite, M. Roemelt, M. Otte
Synthesis of an Fe(terpy-cage)2 dumbbell
RSC Adv. 2022, 12, 3402-3405 - A. W. Markwell-Heys, M. Roemelt, A. D. Slattery, O. M. Linder-Pattona, W. M. Bloch
Linking metal-organic cages pairwise as a design approach for assembling multivariate crystalline materials
Chem. Sci. 2022, 13, 68-73
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2021
- A. Khedkar, M. Roemelt
Modern multiference methods and their application in transition metal chemistry
Phys. Chem. Chem. Phys. 2021, 23, 17097-17112 - G. Singh, S. Gamboa, M. Orio, D. A. Pantazis, M. Roemelt
Magnetic exchange coupling in Cu dimers studied with modern multireference methods and broken-symmetry coupled cluster theory
Theo. Chem. Acc. 2021, 140, 139 - S. Pylaeva, P. Marx, G. Singh, T. Kühne, M. Roemelt, H. Elgabarty
Organic Mixed-Valence Compounds and the Overhauser Effect in Insulating Solids
J. Phys. Chem. A 2021, 125, 867-874
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2020
- A. Berkefeld, M. Roemelt, C. Römelt, H. Schubert, G. Jeschke
Modulating Effect of Ligand Charge on the Electronic Properties of 2Ni-2S Type Structures and Implications for Biological 2M-2S Sites
Inorg. Chem. 2020, 59, 17234-17243 - M. Ugandi, M. Roemelt
An Ab Initio Computational Study of Electronic and Structural Factors in the Isomerization of Donor-Acceptor Stenhouse Adducts
J. Phys. Chem. A 2020, 124, 7756-7767 - E. B. Boydas, B. Winter, D. Batchelor, M. Roemelt
Insight into the X-Ray absorption spectra of Cu-porphyrazines from electronic structure theory
Int. J. Quant. Chem. 2020, e26515 - A. Khedkar, M. Roemelt
Extending the ASS1ST Active Space Selection Scheme to Large Molecules and Excited States
J. Chem. Theory Comput. 2020, 16, 4993-5005 - A. Khedkar, M. Roemelt
An ab initio multireference study of reductive eliminations from organoferrates(III) in the gas phase: it is all about the spin state
Phys. Chem. Chem. Phys. 2020, 22, 17677-17686 (invited contribution to themed collection "Quantum Theory: The challenge of Transition Metal Complexes" - A. F. Roesel, M. Ugandi, N. T. T. Huyen, M. Majek, T. Broese, M. Roemelt, R. Francke
Electrochemically Catalyzed Newman-Kwart Rearrangement: Mechanism, Structure-Reactivity Relationship, and Parallels to Photoredox Catalysis
J. Org. Chem. 2020, 85, 8029-8044 - F. Wittkamp, E. B. Boydas, M. Roemelt, U.-P. Apfel
New Phosphorous-Based [FeFe]-Hydrogenase Models
Catalysts 2020, 10, 522
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2019
- A. Khedkar, M. Roemelt
Active Space Selection Based on Natural Orbital Occupation Numbers from n-Electron Valence Perturbation Theory
J. Chem. Theory Comput. 2019, 15, 3522-3536 - M. Roemelt, D. A. Pantazis
Multireference Approaches to Spin-State Energetics of Transition Metal Complexes Utilizing the Density Matrix Renormalization Group
Adv. Theory Simul. 2019, 2, 1800201 - L. Iffland, A. Khedkar, A. Petuker, M. Lieb, F. Wittkamp, M. van Gastel, M. Roemelt, U.-P. Apfel
Solvent-Controlled CO2 Reduction by a Triphos-Iron-Hydride Complex
Organometallics 2019, 38, 289-299 - E. Oberem, A. F. Roesel, A. Rosas-Hernández, T. Kull, S. Fischer, A. Spannenberg, H. Junge, M. Beller, R. Ludwig, M. Roemelt and R. Francke
Mechanistic Insights into the Electrochemical Reduction of CO2 Catalyzed by Iron Cyclopentadienone Complexes
Organometallics 2019, 38, 1236-1247
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2018
- R. Francke, B. Schille, M. Roemelt
Homogeneously Catalyzed Electroreduction of Carbon Dioxide – Methods, Mechanisms and Catalysts
Chem. Rev. 2018, 118, 4631-4701 - M. Roemelt, V. Krewald, D. A. Pantazis
Exchange Coupling Interactions from the Density Matrix Renormalization Group and N-Electron Valence Perturbation Theory: Application to a Biomimetic Mixed-Valence Manganese Complex
J. Chem. Theory. Comp. 2018, 14, 166-179
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2017
- O. Koleda, T. Broese, J. Noetzel, M. Roemelt, E. Suna, R. Francke
Synthesis of Benzoxazoles Using Electrochemically Generated Hypervalent Iodine
J. Org. Chem. 2017, 82, 11669-11681 (ACS Editor's Choice/ Featured Article) - A. Sharma, M. Roemelt, M. Reithofer, R. R. Schrock, B. M. Hoffman, F. Neese
EPR / ENDOR and Theoretical Study of the Jahn-Teller Active [HIPTN3N]MoVL Complexes (L = N-, NH)
Inorg. Chem. 2017, 56, 6906-6919 - A. Rosas-Hernández, H. Junge, M. Beller, M. Roemelt, R. Francke
Cyclopentadienone iron complexes as efficient and selective catalysts for the electroreduction of CO2 to CO
Cat. Sci. Technol. 2017, 7, 459-467
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2016
- M. Roemelt, S. Guo, G. K.-L. Chan
A projected approximation to strongly contracted N-Electron valence perturbation theory for DMRG wavefunctions
J. Chem. Phys. 2016, 144, 204113
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2015
- A. B. Vliegenthart, F. A. L. Welling, M. Roemelt, R. J. M. Klein Gebbink, M. Otte
Synthesis and Characterization of a Brønsted Pair Functionalized Shape-Persistent Macrocycle
Org. Lett. 2015, 17, 4172-4175 - M. Roemelt
Spin orbit coupling for molecular ab initio density matrix renormalization group calculations: Application to g-tensors
J. Chem. Phys. 2015, 143, 044112
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2009-2014
- D. Maganas, M. Roemelt, T. Weyhermüller, R. Blume, M. Hävecker, A. Knop-Gericke, S. DeBeer, R. Schlögl, F. Neese
L-edge X-ray absorption study of mononuclear vanadium complexes and spectral predictions using a restricted open shell configuration interaction ansatz
Phys. Chem. Chem. Phys. 2014, 16, 264-276 - M. Roemelt, D. Maganas, S. DeBeer, F. Neese
A combined DFT and restricted open-shell configuration interaction method including spin-orbit coupling: Application to transition metal L-edge X-ray absorption spectroscopy
J. Chem. Phys. 2013, 138, 204101 - M. Roemelt, F. Neese
Excited States of Large Open-Shell Molecules: An Efficient, General, and Spin-Adapted Approach Based on a Restricted Open-Shell Ground State Wave function
J. Phys. Chem. A 2013, 117, 3069-3083 - D. Maganas, M. Roemelt, M. Hävecker, A. Trunschke, A. Knop-Gericke, R. Schlögl, F. Neese
First principles calculations of the structure and V L-edge X-ray absorption spectra of V2O5 using local pair natural orbital coupled cluster theory and spin-orbit coupled configuration interaction approaches
Phys. Chem. Chem. Phys. 2013, 15, 7260-7276 - M. Roemelt, M. A. Beckwith, C. Duboc, M.-N. Collomb, F. Neese, S. DeBeer
Manganese K-Edge X-Ray Absorption Spectroscopy as a Probe of the Metal-Ligand Interactions in Coordination Compounds
Inorg. Chem. 2012, 51, 680-687 - M. Maekawa, M. Roemelt, C. G. Daniliuc, P. G. Jones, P. S. White, F. Neese, M. D. Walter
Reactivity studies on [Cp’MnX(thf)]2: manganese amide and polyhydride synthesis
Chem. Sci. 2012, 3, 2972-2979 - M. A. Beckwith, M. Roemelt, M.-N. Collomb, C. DuBoc, T-C. Weng, U. Bergmann, P. Glatzel, F. Neese, S. DeBeer
Manganese Kß X-ray Emission Spectroscopy As a Probe of Metal–Ligand Interactions
Inorg. Chem. 2011, 50, 8397-8409 - K. M. Lancaster, M. Roemelt, P. Ettenhuber, Y. Hu, M. W. Ribbe, F. Neese, U. Bergmann, S. DeBeer
X-ray Emission Spectroscopy Evidences a Central Carbon in the Nitrogenase Iron-Molybdenum Cofactor
Science 2011, 334, 974-977 - F. Neese, W. Ames, G. Christian, M. Kampa, D. G. Liakos, D. A. Pantazis, M. Roemelt, P. Surawatanawong, Y. E. Shengfa
Dealing with Complexity in Open-Shell Transition Metal Chemistry from a Theoretical Perspective: Reaction Pathways, Bonding, Spectroscopy, And Magnetic Properties
Advances in Inorganic Chemistry 2010, 62, 301-349 - R. L. McNaughton, M. Roemelt, J. M. Chin, R. R. Schrock, F. Neese, B. M. Hoffman
Experimental and Theoretical EPR Study of Jahn-Teller-Active [HIPTN3N]MoL Complexes (L = N2, CO, NH3)
J. Am. Chem. Soc. 2010, 132, 8645-8656 (Cover Article) - M. Roemelt, S. Ye, F. Neese
Calibration of Modern Density Functional Theory Methods for the Prediction of 57Fe Mössbauer Isomer Shifts: Meta-GGA and Double-Hybrid Functionals
Inorg. Chem. 2009, 48, 784-785
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