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Theoretical and Computational Chemistry

Review

Race to the bottom: Bayesian optimisation for chemical problems

Yifan Wu, Aron Walsh, Alex Ganose

Version 1 posted 06 December 2023

598

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1

Citations

Inorganic Chemistry

Working Paper

Electrostatic Control of Electronic Structure in Modular Inorganic Crystals

Kanta Ogawa, Aron Walsh

Version 1 posted 02 September 2024

187

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Catalysis

Working Paper

Searching for the Rules of Electrochemical Nitrogen Fixation

Romain Tort, Alexander Bagger, Olivia Westhead, Yasuyuki Kondo, Artem Khobnya, Anna Winiwarter, Bethan J. V. Davies, Aron Walsh, Mary P. Ryan, Maria-Magdalena Titirici, Ifan E. L. Stephens

Version 2 posted 18 August 2023

481

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Theoretical and Computational Chemistry

Working Paper

Machine learned calibrations to high-throughput molecular excited state calculations

Shomik Verma, Miguel Rivera, David O. Scanlon, Aron Walsh

Version 2 posted 01 March 2022

573

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Physical Chemistry

Working Paper

Ligand field states control photocatalytic efficiency of transition metal oxides

Michael Sachs, Liam Harnett-Caulfield, Ernest Pastor, Bernadette Davies, Daniel J. C. Sowood, Benjamin Moss, Andreas Kafizas, Jenny Nelson, Aron Walsh, James R. Durrant

Version 1 posted 26 April 2024

536

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Materials Chemistry

Working Paper

Mixed-Cation Vacancy-Ordered Perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br): High Miscibility, Additivity and Tunable Stability

Shanti Liga, Seán R. Kavanagh, Aron Walsh, David O. Scanlon, Gerasimos Konstantatos

Version 2 posted 22 September 2023

551

Downloads

Theoretical and Computational Chemistry

Working Paper

Assessment of Dynamic Structural Instabilities Across 24 Cubic Inorganic Halide Perovskites

Ruo Xi Yang, Jonathan Skelton, E Lora Da Silva, Jarvist Moore Frost, Aron Walsh

Version 1 posted 16 October 2019

998

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Theoretical and Computational Chemistry

Working Paper

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Daniel Davies, Keith T. Butler, Aron Walsh

Version 1 posted 18 April 2019

1,143

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Materials Science

Working Paper

Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity

Matthias Golomb, Joaquín Calbo, Jessica K. Bristow, Aron Walsh

Version 1 posted 07 May 2020

534

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Materials Science

Working Paper

Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6

Young-Kwang Jung, Joaquin Calbo, Ji-Sang Park, Lucy D. Whalley, Sunghyun Kim, Aron Walsh

Version 3 posted 24 April 2019

1,459

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Refine Search

43 results in Aron Walsh in Authors: Aron Walsh

Race to the bottom: Bayesian optimisation for chemical problems

Electrostatic Control of Electronic Structure in Modular Inorganic Crystals

Searching for the Rules of Electrochemical Nitrogen Fixation

Machine learned calibrations to high-throughput molecular excited state calculations

Ligand field states control photocatalytic efficiency of transition metal oxides

Mixed-Cation Vacancy-Ordered Perovskites (Cs₂Ti₁₋ₓSnₓX₆; X = I, Br): High Miscibility, Additivity and Tunable Stability

Assessment of Dynamic Structural Instabilities Across 24 Cubic Inorganic Halide Perovskites

Data-driven Discovery of Photoactive Quaternary Oxides using First-principles Machine Learning

Ligand Engineering in Cu(II) Paddle Wheel Metal-Organic Frameworks for Enhanced Electrical Conductivity

Intrinsic doping limit and defect-assisted luminescence in Cs4PbBr6

43 results in Authors: Aron Walsh