Humboldt-Universität zu Berlin - Faculty of Mathematics and Natural Sciences - Theoretical Chemistry

Publications


2021

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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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