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6 results in Authors: Maria H. Rasmussen

Theoretical and Computational Chemistry

Working Paper

Fast and Automatic Estimation of Transition State Structures Using Tight Binding Quantum Chemical Calculations

Maria Harris Rasmussen, Jan H. Jensen

Version 1 posted 03 July 2020

635

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Theoretical and Computational Chemistry

Working Paper

Chemical Space Exploration: How Genetic Algorithms Find the Needle in the Haystack

Emilie S. Henault, Maria Harris Rasmussen, Jan H. Jensen

Version 1 posted 21 April 2020

1,122

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Theoretical and Computational Chemistry

Working Paper

Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

Maria Harris Rasmussen, Mads Madsen, Jan H. Jensen

Version 3 posted 26 July 2021

781

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Theoretical and Computational Chemistry

Working Paper

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

Maria H. Rasmussen, Diana S. Christensen, Jan H. Jensen

Version 2 posted 01 December 2022

1,450

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Theoretical and Computational Chemistry

Working Paper

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

Maria H. Rasmussen, Jan H. Jensen

Version 1 posted 15 December 2021

354

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Theoretical and Computational Chemistry

Working Paper

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

Maria H. Rasmussen, Chenru Duan, Heather J. Kulik, Jan Halborg Jensen

Version 1 posted 08 September 2023

1,278

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6 results in Maria H. Rasmussen in Authors: Maria H. Rasmussen

Fast and Automatic Estimation of Transition State Structures Using Tight Binding Quantum Chemical Calculations

Chemical Space Exploration: How Genetic Algorithms Find the Needle in the Haystack

Fast and Automated Identification of Reactions with Low Barriers: The Decomposition of 3-Hydroperoxypropanal

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

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

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

6 results in Authors: Maria H. Rasmussen