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4 results in Keywords: High Throughput Virtual Screening

Theoretical and Computational Chemistry

Using High-Throughput Virtual Screening to Explore the Optoelectronic Property Space of Organic Dyes; Finding Diketopyrrolopyrrole Dyes for Dye-Sensitized Watersplitting and Solar Cells

Isabelle Heath-Apostolopoulos, Diego Vargas-Ortiz, Liam Wilbraham, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 01 July 2020

632

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Theoretical and Computational Chemistry

Accelerating the Discovery of the Beyond Rule of Five Compounds That Have High Affinities Toward SARS-CoV-2 Spike RBD

Abd Al-Aziz Abu-Saleh, Arpita Yadav, Raymond A. Poirier

Version 2 posted 11 May 2021

563

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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

82

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Theoretical and Computational Chemistry

High-Throughput Reactivity Exploration for Extended Databases of Transition Metal Catalysts

Ali Hashemi, Sana Bougueroua, Marie-Pierre Gaigeot, Evgeny Pidko

Version 2 posted 01 September 2023

449

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