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5 results in Keywords: organic structure-directing agents

Theoretical and Computational Chemistry

Multi-Objective De Novo Molecular Design of Organic Structure-Directing Agents for Zeolites Using Nature-Inspired Ant Colony Optimization

Koki Muraoka, Watcharop Chaikittisilp, Tatsuya Okubo

Version 1 posted 01 June 2020

352

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Theoretical and Computational Chemistry

Supramolecular Recognition in Crystalline Nanocavities Through Monte Carlo and Voronoi Network Algorithms

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 1 posted 10 November 2020

632

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1

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Theoretical and Computational Chemistry

An exhaustive mapping of zeolite-template chemical space

Mingrou Xie, Daniel Schwalbe-Koda, Yolanda M. Semanate-Esquivel, Estafanía Bello-Jurado, Alexander Hoffman, Omar Santiago-Reyes, Cecilia Paris, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 03 October 2024

232

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Materials Science

Benchmarking binding energy calculations for organic structure-directing agents in pure-silica zeolites

Daniel Schwalbe-Koda, Rafael Gomez-Bombarelli

Version 2 posted 22 January 2021

823

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1

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Data-driven design of bi-selective OSDAs for intergrowth zeolites

Daniel Schwalbe-Koda, Avelino Corma, Yuriy Román-Leshkov, Manuel Moliner, Rafael Gómez-Bombarelli

Version 1 posted 24 September 2021

1,360

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