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5 results in Keywords: materials modeling

Materials Chemistry

Topology-Guided Construction of Three-Dimensional, π-d Conjugated Metal–Organic Frameworks

Sanggyu Chong, Jihan Kim

Version 1 posted 04 November 2024

163

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Inorganic Chemistry

Modeling the Ternary Chalcogenide Na2MoSe4 from First-Principles

Etienne Palos, Armando Reyes-Serrato, Gabriel Alonso-Nuñez, J. Guerrero Sánchez

Version 3 posted 10 July 2020

705

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A High-Throughput Screening Approach for the Optoelectronic Properties of Conjugated Polymers

Liam Wilbraham, Enrico Berardo, Lukas Turcani, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 18 June 2018

831

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Materials Chemistry

Structure and Synthesizability of Iron-Sulfur Metal-Organic Frameworks

Jianming Mao, Ningxin Jiang, Andrea Darù, Alexander S Filatov, Jessica E Burch, Jan Hofmann, Simon M Vornholt, Karena W Chapman, John S Anderson, Andrew L Ferguson

Version 1 posted 18 November 2024

317

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Unravelling the Ordered Phase of the Quintessential Hybrid Perovskite MAPbI3 – Thermophysics to the Rescue

Pelayo Marin-Villa, Ana Arauzo, Kacper Drużbicki, Felix Fernandez-Alonso

Version 1 posted 12 July 2022

171

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