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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

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

Predicting C-H activation through hydride affinity and homolytic bond dissociation energies

Rasmus M. Borup, Nicolai Ree, Jan H. Jensen

Version 1 posted 06 November 2024

297

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Theoretical and Computational Chemistry

Working Paper

Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods

Jimmy Kromann, Alexander Welford, Anders Steen Christensen, Jan H. Jensen

Version 3 posted 23 March 2018

927

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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

Graph-based Genetic Algorithm and Generative Model/Monte Carlo Tree Search for the Exploration of Chemical Space

Jan H. Jensen

Version 2 posted 21 January 2019

2,389

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Theoretical and Computational Chemistry

Working Paper

Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions

Jimmy Kromann, Jan H. Jensen, Monika Kruszyk, Mikkel Jessing, Morten Jørgensen

Version 1 posted 27 September 2017

707

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Theoretical and Computational Chemistry

Working Paper

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

Nicolai Ree, Andreas Gõller, Jan H. Jensen

Version 1 posted 18 December 2020

497

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

Casper Steinmann, Jan H. Jensen

Version 2 posted 29 January 2021

1,015

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1

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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25 results in Jan H. Jensen in Authors: Jan H. Jensen

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

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

Predicting C-H activation through hydride affinity and homolytic bond dissociation energies

Random Versus Systematic Errors in Reaction Enthalpies Computed Using Semi-empirical and Minimal Basis Set Methods

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

Graph-based Genetic Algorithm and Generative Model/Monte Carlo Tree Search for the Exploration of Chemical Space

Fast and Accurate Prediction of the Regioselectivity of Electrophilic Aromatic Substitution Reactions

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

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

25 results in Authors: Jan H. Jensen