Search

18 results in Authors: Jan H. Jensen

Theoretical and Computational Chemistry

Working Paper

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

Mads Koerstz, Samuel Genheden, Ola Engkvist, Jan H. Jensen, Esben Jannik Bjerrum

337

Downloads

Theoretical and Computational Chemistry

Working Paper

The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-molecule Insulators

Marc H. Garner, Mads Koerstz, Jan H. Jensen, Gemma C. Solomon

651

Downloads

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

313

Downloads

Theoretical and Computational Chemistry

Working Paper

Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

Julius Seumer, Jonathan Kirschner Solberg Hansen, Mogens Brøndsted Nielsen, Jan H. Jensen

619

Downloads

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

539

Downloads

Theoretical and Computational Chemistry

Working Paper

Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

Nicolai Ree, Mads Koerstz, Kurt V. Mikkelsen, Jan H. Jensen

306

Downloads

Theoretical and Computational Chemistry

Working Paper

What the Heck? – Automated regioselectivity calculations of palladium-catalyzed Heckreactions using quantum chemistry

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

314

Downloads

Theoretical and Computational Chemistry

Working Paper

RegioML: Predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning

Nicolai Ree, Andreas H. Göller, Jan H. Jensen

467

Downloads

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

600

Downloads

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

1,213

Downloads

Search

Refine Search

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

Improved Selection of Rare Reactions in Template-Based Retrosynthesis Predictions

The Bicyclo[2.2.2]octane Motif: A Class of Saturated Group 14 Quantum Interference Based Single-molecule Insulators

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

Computational evolution of new catalysts for the Morita–Baylis–Hillman reaction

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

Virtual screening of norbornadiene-based molecular solar thermal energy storage systems using a genetic algorithm

What the Heck? – Automated regioselectivity calculations of palladium-catalyzed Heckreactions using quantum chemistry

RegioML: Predicting the regioselectivity of electrophilic aromatic substitution reactions using machine learning

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

18 results in Authors: Jan H. Jensen