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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

1,821

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5

Citations

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

820

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Energy

Working Paper

A Quantitative Evaluation of Computational Methods to Accelerate the Study of Alloxazine-Derived Electroactive Compounds for Energy Storage

Qi Zhang, Abhishek Khetan, Süleyman Er

Version 1 posted 09 September 2020

326

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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

719

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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

1,134

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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

558

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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

291

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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

428

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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

677

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3

Citations

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

929

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Refine Search

11 results in high-throughput virtual screening in Keywords: high-throughput virtual screening

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

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

A Quantitative Evaluation of Computational Methods to Accelerate the Study of Alloxazine-Derived Electroactive Compounds for Energy Storage

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

Mapping Binary Copolymer Property Space with Neural Networks

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

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

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

Mapping the Optoelectronic Property Space of Small Aromatic Molecules

11 results in Keywords: high-throughput virtual screening