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structure optimisation

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3 results in Keywords: structure optimisation

Organic Chemistry

Topology switch between AIE and ACQ: a balance of substituents

Patryk Rybczyński, Tadeusz Muzioł, Anna Kaczmarek-Kędziera, Borys Osmialowski

Version 1 posted 16 October 2023

171

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Materials Chemistry

Role of Counterions in the Structural Stabilisation of Redox-Active Metal-Organic Frameworks

Matthias Golomb, Kasper Tolborg, Joaquín Calbo, Aron Walsh

Version 1 posted 15 November 2022

220

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Theoretical and Computational Chemistry

Generative model based on junction tree variational autoencoder for HOMO value prediction and molecular optimisation

Vladimir Kondratyev, Marian Dryzhakov, Timur Gimadiev, Dmitriy Slutskiy

Version 1 posted 05 October 2022

226

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