Maria Harris Rasmussen

Maria Harris Rasmussen

Postdoc


Publication year:
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1 - 13 out of 13Page size: 50
  1. 2023
  2. Published

    Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps

    Rasmussen, Maria Harris, Christensen, D. S. & Jensen, Jan Halborg, 2023, In: SciPost Chemistry. 2, 1, 25 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  3. Published

    Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol-Mediated Morita–Baylis–Hillman Reactions**

    Rasmussen, Maria Harris, Seumer, Julius Johannes & Jensen, Jan Halborg, 2023, In: Angewandte Chemie - International Edition. 62, 49, 9 p., e202310580.

    Research output: Contribution to journal › Journal article › Research › peer-review

  4. Published

    Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets

    Rasmussen, Maria Harris, Duan, C., Kulik, H. J. & Jensen, Jan Halborg, 2023, In: Journal of Cheminformatics. 15, 1, 17 p., 121.

    Research output: Contribution to journal › Journal article › Research › peer-review

  5. 2022
  6. Published

    EXPLORING CHEMICAL REACTION SPACE: fast, automated, accurate....... choose two

    Rasmussen, Maria Harris, 2022, 157 p.

    Research output: Book/Report › Ph.D. thesis › Research

  7. Published

    Fast and automated identification of reactions with low barriers using meta-MD simulations

    Rasmussen, Maria Harris & Jensen, Jan Halborg, 2022, In: PeerJ Physical Chemistry. 4, 17 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  8. Published

    Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution

    Pedersen, J., Rasmussen, Maria Harris & Mikkelsen, Kurt Valentin, 2022, In: Journal of Chemical Theory and Computation. 18, 12, p. 7052−7072 21 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  9. 2021
  10. Published

    Fast and automated identification of reactions with low barriers: the decomposition of 3-hydroperoxypropanal

    Koerstz, M., Rasmussen, Maria Harris & Jensen, Jan Halborg, 2021, In: SciPost Chemistry. 1, 1, 34 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  11. 2020
  12. Published

    Chemical space exploration: how genetic algorithms find the needle in the haystack

    Henault, E. S., Rasmussen, Maria Harris & Jensen, Jan Halborg, 2020, In: PeerJ Physical Chemistry. 2, e11, 15 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

  13. Published

    Fast and automatic estimation of transition state structures using tight binding quantum chemical calculations

    Rasmussen, Maria Harris & Jensen, Jan Halborg, 2020, In: PeerJ Physical Chemistry. 2, e15, 2.

    Research output: Contribution to journal › Journal article › Research › peer-review

  14. Published

    Hole Hopping through Cytochrome P450

    Sørensen, M. L. H., Sanders, B. C., Hicks, L. P., Rasmussen, Maria Harris, Vishart, A. L., Kongsted, J., Winkler, J. R., Gray, H. B. & Hansen, Thorsten, 2020, In: The Journal of Physical Chemistry B. 124, 15, p. 3065-3073

    Research output: Contribution to journal › Journal article › Research › peer-review

  15. 2019
  16. Published

    Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation

    Storm, F. E., Rasmussen, Maria Harris, Mikkelsen, Kurt Valentin & Hansen, Thorsten, 2019, In: Physical Chemistry Chemical Physics. 21, 31, p. 17366-17377

    Research output: Contribution to journal › Journal article › Research › peer-review

  17. Published

    The riddle of the forbidden UV absorption of aqueous nitrate: the oscillator strength of the n → π* transition in NO3- including second order vibronic coupling

    Pedersen, P. D., Rasmussen, Maria Harris, Mikkelsen, Kurt Valentin & Johnson, Matthew Stanley, 2019, In: Physical Chemistry Chemical Physics. 21, 42, p. 23466-23472

    Research output: Contribution to journal › Journal article › Research › peer-review

  18. 2018
  19. Published

    Density Functional Theory Investigation on Boron Subphthalocyanine-Ferrocene Dyads

    Rasmussen, Maria Harris, Vishart, A. L., Storm, F. E. & Mikkelsen, Kurt Valentin, 2018, In: Journal of Physical Chemistry A. 122, 38, p. 7620-7627 8 p.

    Research output: Contribution to journal › Journal article › Research › peer-review

ID: 182846057