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Materials Science

Working Paper

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

Liam Wilbraham, Denisa Smajli, isabelle Heath-Apostolopoulos, Martijn Zwijnenburg

Version 2 posted 04 December 2019

916

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Catalysis

Working Paper

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

779

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Theoretical and Computational Chemistry

Working Paper

Mapping Binary Copolymer Property Space with Neural Networks

Liam Wilbraham, Seb Sprick, Kim Jelfs, Martijn Zwijnenburg

Version 2 posted 12 March 2019

1,116

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Materials Chemistry

Working Paper

Effect of Unwanted Guest Molecules on the Stacking Configuration of Covalent Organic Frameworks: A Periodic Energy Decomposition Analysis

A.D. Dinga Wonanke, Mathew Addicoat

Version 1 posted 11 November 2020

559

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Theoretical and Computational Chemistry

Working Paper

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

608

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Catalysis

Working Paper

Computational High-Throughput Screening of Polymeric Photocatalysts: Exploring the Effect of Composition, Sequence Isomerism and Conformational Degrees of Freedom

isabelle Heath-Apostolopoulos, Liam Wilbraham, Martijn Zwijnenburg

Version 4 posted 11 December 2018

704

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Theoretical and Computational Chemistry

Working Paper

Spin-Orbit Coupling corrections for the GFN-xTB method

Gautam Jha, Thomas Heine

Version 1 posted 04 January 2023

187

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Materials Chemistry

Working Paper

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

Maryam Nurhuda, Carole Perry, Matthew Addicoat

Version 1 posted 19 January 2022

407

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8 results in GFN-xTB in Keywords: GFN-xTB

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

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

Mapping Binary Copolymer Property Space with Neural Networks

Effect of Unwanted Guest Molecules on the Stacking Configuration of Covalent Organic Frameworks: A Periodic Energy Decomposition Analysis

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

Computational High-Throughput Screening of Polymeric Photocatalysts: Exploring the Effect of Composition, Sequence Isomerism and Conformational Degrees of Freedom

Spin-Orbit Coupling corrections for the GFN-xTB method

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

8 results in Keywords: GFN-xTB