Maria Harris Rasmussen
Postdoc
Department of Chemistry
Universitetsparken 5
2100 København Ø
- 2023
- 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
- 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
- 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
- 2022
- Published
EXPLORING CHEMICAL REACTION SPACE: fast, automated, accurate....... choose two
Rasmussen, Maria Harris, 2022, 157 p.Research output: Book/Report › Ph.D. thesis › Research
- 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
- 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
- 2021
- 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
- 2020
- 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
- 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
- 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. 3065-3073Research output: Contribution to journal › Journal article › Research › peer-review
- 2019
- 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. 17366-17377Research output: Contribution to journal › Journal article › Research › peer-review
- 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. 23466-23472Research output: Contribution to journal › Journal article › Research › peer-review
- 2018
- 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
Most downloads
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28
downloads
Chemical space exploration: how genetic algorithms find the needle in the haystack
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
28
downloads
Fast and automatic estimation of transition state structures using tight binding quantum chemical calculations
Research output: Contribution to journal › Journal article › Research › peer-review
Published -
10
downloads
Redfield Propagation of Photoinduced Electron Transfer Reactions in Vacuum and Solution
Research output: Contribution to journal › Journal article › Research › peer-review
Published