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Materials Chemistry

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Theoretical and Computational Chemistry

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Maryam Nurhuda

3 results in Authors: Maryam Nurhuda

Materials Chemistry

Performance of GFN1-xTB for periodic optimization of Metal Organic Frameworks

Maryam Nurhuda, Carole Perry, Matthew Addicoat

Version 1 posted 19 January 2022

490

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Materials Chemistry

Functional Group Pair Distance based Descriptor for Isomerization in Porous Molecular Framework Materials

Maryam Nurhuda, Yusuf Hafidh, Carole C. Perry, Matthew A. Addicoat

Version 1 posted 20 July 2022

378

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Theoretical and Computational Chemistry

Graph neural networks to predict atomic transition charges and exciton couplings in organic semiconductors

Geoffrey Weal, Maryam Nurhuda, Justin Hodgkiss, Paul Hume, Daniel Packwood

Version 1 posted 13 March 2025

97

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