Maria Harris Rasmussen

Maria Harris Rasmussen

Postdoc


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  1. 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

  2. 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

  3. 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

  4. 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

  5. Published

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

    Rasmussen, Maria Harris, 2022, 157 p.

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

  6. 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

  7. 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

  8. 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

  9. 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

  10. 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

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