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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

1,139

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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

724

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Theoretical and Computational Chemistry

Working Paper

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

Daniel P. Tabor, Rafael Gomez-Bombarelli, Liuchuan Tong, Roy G. Gordon, Michael J. Aziz, Alan Aspuru-Guzik

Version 2 posted 22 August 2018

1,839

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5

Citations

Theoretical and Computational Chemistry

Working Paper

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

Ke Chen, Christian Kunkel, Karsten Reuter, Johannes T. Margraf

Version 1 posted 24 November 2021

296

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Theoretical and Computational Chemistry

Working Paper

A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

Corentin Bedart, Grace Shimokura, Frederick G West, Tabitha E Wood, Robert A Batey, John J Irwin, Matthieu Schapira

Version 1 posted 08 December 2023

412

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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

827

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Catalysis

Working Paper

The potential scarcity, or not, of polymeric overall water splitting photocatalysts

Benedict Saunders, Liam Wilbraham, Andrew Prentice, Reiner Sebastian Sprick, Martinus Antonius Zwijnenburg

Version 3 posted 07 March 2022

431

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Materials Chemistry

Working Paper

Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design

J. Terence Blaskovits, Ruben Laplaza, Sergi Vela, Clémence Corminboeuf

Version 1 posted 05 December 2022

682

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3

Citations

Catalysis

Working Paper

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Shubhajit Das, Ruben Laplaza, J. Terence Blaskovits, Clémence Corminboeuf

Version 2 posted 31 January 2024

592

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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

935

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Refine Search

11 results in High-Throughput Virtual Screening in Keywords: High-Throughput Virtual Screening

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

Theoretical and Experimental Investigation of the Stability Limits of Quinones in Aqueous Media: Implications for Organic Aqueous Redox Flow Batteries

Reorganization energies of flexible organic molecules as a challenging target for machine learning enhanced virtual screening

A Mechanism to Open Academic Chemistry to High-Throughput Virtual Screening

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

The potential scarcity, or not, of polymeric overall water splitting photocatalysts

Data-driven discovery of organic electronic materials enabled by hybrid top-down/bottom-up design

Engineering Frustrated Lewis Pair Active Sites in Porous Organic Scaffolds for Catalytic CO2 Hydrogenation

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

11 results in Keywords: High-Throughput Virtual Screening