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Theoretical and Computational Chemistry

Working Paper

High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

Mads Koerstz, Anders S. Christensen, Kurt V. Mikkelsen, Mogens Brøndsted Nielsen, Jan H. Jensen

Version 3 posted 14 October 2020

1,976

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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

818

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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

2,378

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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

1,005

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1

Citations

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

487

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1

Citations

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

671

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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

Version 1 posted 29 October 2018

847

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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

720

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Theoretical and Computational Chemistry

Working Paper

Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

Magnus Strandgaard, Julius Seumer, Jan Halborg Jensen

Version 2 posted 30 April 2024

309

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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

412

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37 results in Jan Jensen in Authors: Jan Jensen

High Throughput Virtual Screening of 230 Billion Molecular Solar Heat Battery Candidates

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

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

Using a Genetic Algorithm to Find Molecules with Good Docking Scores

RegioSQM20: Improved Prediction of the Regioselectivity of Electrophilic Aromatic Substitutions

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

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

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

Discovery of molybdenum based nitrogen fixation catalysts with genetic algorithms

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

37 results in Authors: Jan Jensen