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

    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

  3. 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

  4. 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

  5. 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

  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

    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

  8. 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

  9. Published

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

    Rasmussen, Maria Harris, 2022, 157 p.

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

  10. 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

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