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Theoretical and Computational Chemistry

Working Paper

Ab Initio Prediction of Metal-Organic Framework Structures

James P. Darby, Mihails Arhangelskis, Athanassios D. Katsenis, Joseph Marrett, Tomislav Friscic, Andrew J. Morris

Version 2 posted 10 June 2019

1,331

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Theoretical and Computational Chemistry

Working Paper

Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina

Angela F Harper, Steffen P Emge, Pieter C M M Magusin, Clare P Grey, Andrew J Morris

Version 2 posted 02 August 2022

739

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Theoretical and Computational Chemistry

Working Paper

Dynamic correlation driven paramagnetic insulating state and optical properties of the cathode material rhombohedral LiNiO2 at room temperature

Hrishit Banerjee, Markus Aichhorn, Clare P. Grey, Andrew J. Morris

Version 1 posted 22 April 2024

289

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1

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Theoretical and Computational Chemistry

Working Paper

An atomistic interpretation of the oxygen K-edge X-ray absorption spectra of layered Li-ion battery cathode materials

Namrata Ramesh, Hrishit Banerjee, Jack E. N. Swallow, Erik Björklund, Ava Dean, Pravin Didwal, Michael Fraser, Conor M. E. Phelan, Lijin An, Jasper Singh, Jarrod Lewis, Weixin Song, Robert A. House, Andrew J. Morris, Robert S. Weatherup, Rebecca J. Nicholls

Version 1 posted 01 July 2024

474

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Energy

Working Paper

Identification of the dual roles of Al2O3 coatings on NMC811-cathodes via theory and experiment

Richard L.B. Chen, Farheen N. Sayed, Hrishit Banerjee, Israel Temprano, Andrew J. Morris, Clare P. Grey

Version 1 posted 20 June 2024

426

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1

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Energy

Review

Theoretical Approaches to Study Degradation in Li-ion Battery Cathodes: Crucial Role of Exchange and Correlation

Hrishit Banerjee, Andrew J Morris

Version 1 posted 10 July 2024

214

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Theoretical and Computational Chemistry

Working Paper

The stability and redox mechanisms of Ni-rich NMC cathodes: Insights from first-principles many-body calculations

Hrishit Banerjee, Clare P. Grey, Andrew J. Morris

Version 1 posted 29 March 2024

418

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Materials Science

Working Paper

Strongly Coloured Thiocyanate Frameworks with Perovskite-Analogue Structures

Matthew Cliffe, Evan Keyzer, Matthew Dunstan, Shahab Ahmad, Michael F. L. De Volder, Felix Deschler, Andrew J. Morris, Clare P. Grey

Version 1 posted 12 September 2018

712

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Materials Chemistry

Working Paper

Illuminating mechanochemical reactions by combining real-time fluorescence emission monitoring and periodic time-dependent density-functional calculations

Patrick A. Julien, Mihails Arhangelskis, Luzia S. Germann, Martin Etter, Robert E. Dinnebier, Andrew J. Morris, Tomislav Friscic

Version 1 posted 26 October 2021

473

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2

Citations

Theoretical and Computational Chemistry

Working Paper

Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials

Yizhi Xu, Joseph M. Marrett, Hatem M. Titi, James P. Darby, Andrew J. Morris, Tomislav Friščić, Mihails Arhangelskis

Version 1 posted 28 June 2022

345

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11 results in Andrew J Morris in Authors: Andrew J Morris

Ab Initio Prediction of Metal-Organic Framework Structures

Modelling amorphous materials via a joint solid-state NMR and X-ray absorption spectroscopy and DFT approach: application to alumina

Dynamic correlation driven paramagnetic insulating state and optical properties of the cathode material rhombohedral LiNiO2 at room temperature

An atomistic interpretation of the oxygen K-edge X-ray absorption spectra of layered Li-ion battery cathode materials

Identification of the dual roles of Al2O3 coatings on NMC811-cathodes via theory and experiment

Theoretical Approaches to Study Degradation in Li-ion Battery Cathodes: Crucial Role of Exchange and Correlation

The stability and redox mechanisms of Ni-rich NMC cathodes: Insights from first-principles many-body calculations

Strongly Coloured Thiocyanate Frameworks with Perovskite-Analogue Structures

Illuminating mechanochemical reactions by combining real-time fluorescence emission monitoring and periodic time-dependent density-functional calculations

Experimentally-validated ab initio crystal structure prediction of novel metal-organic framework materials

11 results in Authors: Andrew J Morris