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Jonas Verhoeven

3 results in Authors: Jonas Verhoeven

Theoretical and Computational Chemistry

Atom-to-Atom Mapping: A Benchmarking Study of Popular Mapping Algorithms and Consensus Strategies

Timur Madzhidov, Arkadii I. Lin, Ramil Nugmanov, Natalia Dyubankova, Timur Gimadiev, Jörg Kurt Wegner, Assima Rakhimbekova, Tagir Akhmetshin, Zarina Ibragimova, Alexandre Varnek, Rail Suleymanov, Hugo Ceulemans, Jonas Verhoeven

Version 1 posted 30 September 2020

1,672

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Chemical Engineering and Industrial Chemistry

Global Reactivity Models are Impactful in Industrial Synthesis Applications

Paulo Neves, Kelly McClure, Jonas Verhoeven, Natalia Dyubankova, Ramil Nugmanov, Andrey Gedich, Sairam Menon, zhicai Shi, Jörg Wegner

Version 2 posted 27 October 2022

1,282

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Theoretical and Computational Chemistry

Aquamarine: Quantum-Mechanical Exploration of Conformers and Solvent Effects in Large Drug-like Molecules

Leonardo Rafael Medrano Sandonas, Dries Van Rompaey, Alessio Fallani, Mathias Hilfiker, David Hahn, Laura Perez-Benito, Jonas Verhoeven, Gary Tresadern, Joerg Kurt Wegner, Hugo Ceulemans, Alexandre Tkatchenko

Version 1 posted 21 February 2024

779

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