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Theoretical and Computational Chemistry

Working Paper

SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes

Maria H. Rasmussen, Magnus Strandgaard, Julius Seumer, Laura K. Hemmingsen, Angelo Frei, David Balcells, Jan H. Jensen

Version 1 posted 18 December 2024

269

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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

1,147

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2

Citations

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

853

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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

946

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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

1,333

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1

Citations

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

406

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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

1,618

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

SMILES All Around: Structure to SMILES conversion for Transition Metal Complexes

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

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

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

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

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

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

7 results in Authors: Maria H. Rasmussen