| Chemical space exploration: how genetic algorithms find the needle in the haystack ES Henault, MH Rasmussen, JH Jensen PeerJ Physical Chemistry 2, e11, 2020 | 43 | 2020 |
| Fast and automatic estimation of transition state structures using tight binding quantum chemical calculations MH Rasmussen, JH Jensen PeerJ Physical Chemistry 2, e15, 2020 | 24 | 2020 |
| Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps MH Rasmussen, DS Christensen, JH Jensen SciPost Chemistry 2 (1), 002, 2023 | 17* | 2023 |
| Uncertain of uncertainties? A comparison of uncertainty quantification metrics for chemical data sets MH Rasmussen, C Duan, HJ Kulik, JH Jensen Journal of Cheminformatics 15 (1), 121, 2023 | 13 | 2023 |
| Fast and automated identification of reactions with low barriers: the decomposition of 3-hydroperoxypropanal M Koerstz, MH Rasmussen, JH Jensen SciPost Chemistry 1 (1), 003, 2021 | 12 | 2021 |
| Fast and automated identification of reactions with low barriers using meta-MD simulations MH Rasmussen, JH Jensen PeerJ Physical Chemistry 4, e22, 2022 | 8 | 2022 |
| Hole hopping through cytochrome P450 MLH Sørensen, BC Sanders, LP Hicks, MH Rasmussen, AL Vishart, ... The Journal of Physical Chemistry B 124 (15), 3065-3073, 2020 | 6 | 2020 |
| The riddle of the forbidden UV absorption of aqueous nitrate: the oscillator strength of the n→ π* transition in NO 3− including second order vibronic coupling PD Pedersen, MH Rasmussen, KV Mikkelsen, MS Johnson Physical Chemistry Chemical Physics 21 (42), 23466-23472, 2019 | 6 | 2019 |
| Computational construction of the electronic Hamiltonian for photoinduced electron transfer and Redfield propagation FE Storm, MH Rasmussen, KV Mikkelsen, T Hansen Physical Chemistry Chemical Physics 21 (31), 17366-17377, 2019 | 6 | 2019 |
| Redfield propagation of photoinduced electron transfer reactions in vacuum and solution J Pedersen, MH Rasmussen, KV Mikkelsen Journal of Chemical Theory and Computation 18 (12), 7052-7072, 2022 | 5 | 2022 |
| Density Functional Theory Investigation on Boron Subphthalocyanine–Ferrocene Dyads MH Rasmussen, AL Vishart, FE Storm, KV Mikkelsen The Journal of Physical Chemistry A 122 (38), 7620-7627, 2018 | 4 | 2018 |
| Do machines dream of atoms? Crippen's logP as a quantitative molecular benchmark for explainable AI heatmaps MH Rasmussen, DS Christensen, JH Jensen | 2 | 2022 |
| Toward De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates for Alcohol‐Mediated Morita–Baylis–Hillman Reactions MH Rasmussen, J Seumer, JH Jensen Angewandte Chemie 135 (49), e202310580, 2023 | | 2023 |
| De Novo Catalyst Discovery: Fast Identification of New Catalyst Candidates MH Rasmussen, J Seumer, JH Jensen | | 2023 |
