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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

1,141

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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

726

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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

922

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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

831

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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

222

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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

644

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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

936

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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

446

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Materials Chemistry

Working Paper

Computationally Complemented Insights into New Generation Solvents for Radiation-Induced Graft Polymerization

Kiho Matsubara, Tooru Nirazuka, Kei Takahashi, Takeshi Matsuda, Minoru Kuroiwa, Masaaki Omichi, Noriaki Seko, Ryohei Kakuchi

Version 2 posted 04 October 2024

228

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Refine Search

9 results in GFN-XTB in Keywords: GFN-XTB

Mapping Binary Copolymer Property Space with Neural Networks

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

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

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

Spin-Orbit Coupling corrections for the GFN-xTB method

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

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

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

Computationally Complemented Insights into New Generation Solvents for Radiation-Induced Graft Polymerization

9 results in Keywords: GFN-XTB