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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

738

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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

311

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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

459

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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

500

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1

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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

425

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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

623

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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

675

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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

490

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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

0

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9 results in Nicolai Ree in Authors: Nicolai Ree

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

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

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

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

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

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

pKalculator: A pKa predictor for C-H bonds

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

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

9 results in Authors: Nicolai Ree