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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

531

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1

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Theoretical and Computational Chemistry

Working Paper

Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups

Julius Seumer, Nicolai Ree, Jan H. Jensen

Version 1 posted 16 January 2025

316

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning

Jacob M. Nielsen, Maria H. Rasmussen, Casper Steinmann, Nicolai Ree, Michael Gajhede, Jan Stenvang, Jan H. Jensen

Version 1 posted 18 April 2025

121

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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

362

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1

Citations

Theoretical and Computational Chemistry

Working Paper

Atom-Based Machine Learning for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Chemical Stability

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

Version 1 posted 30 October 2024

576

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Theoretical and Computational Chemistry

Working Paper

Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

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

Version 1 posted 04 October 2023

761

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Theoretical and Computational Chemistry

Working Paper

pKalculator: A pKa predictor for C-H bonds

Rasmus M. Borup, Nicolai Ree, Jan Jensen

Version 1 posted 15 March 2024

757

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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

Version 1 posted 16 September 2021

635

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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

Version 1 posted 29 September 2022

505

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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

Version 2 posted 07 October 2021

461

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Refine Search

10 results in Nicolai Ree in Authors: Nicolai Ree

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

Enhancing Chemical Synthesis Planning: Automated Quantum Mechanics-Based Regioselectivity Prediction for C-H Activation with Directing Groups

Finding Drug Candidate Hits With a Hundred Samples: Ultra-low Data Screening With Active Learning

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

Atom-Based Machine Learning for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Chemical Stability

Automated Quantum Chemistry for Estimating Nucleophilicity and Electrophilicity with Applications to Retrosynthesis and Covalent Inhibitors

pKalculator: A pKa predictor for C-H bonds

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

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

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

10 results in Authors: Nicolai Ree