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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

263

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Materials Chemistry

Working Paper

Jahn-Teller distortions and phase transitions in LiNiO2: Insights from ab initio molecular dynamics and variable-temperature X-ray diffraction

Annalena R. Genreith-Schriever, Alexandra Alexiu, George S. Phillips, Chloe S. Coates, Liam A. V. Nagle-Cocco, Joshua D. Bocarsly, Farheen N. Sayed, Siân E. Dutton, Clare P. Grey

Version 1 posted 13 December 2023

426

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1

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Energy

Review

Synergistic degradation mechanism in single crystal Ni-rich NMC//graphite cells

Galo J. Páez Fajardo, Eleni Fiamegkou, James Gott, Heng Wang, Israel Temprano, Ieuan Seymour, Ashok Menon, Ifan E. L. Stephens, Muhammad Ans, Wesley Dose, Tien-Lin Lee, Pardeep K. Thakur, Michaël F. L. De Volder, Clare P. Grey, Louis F. J. Piper

Version 1 posted 24 July 2023

375

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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

676

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Inorganic Chemistry

Working Paper

Exploring the Solution Formation of UiO Family Hf Metal-Organic Framework clusters with in situ X-Ray Pair Distribution Function Analysis

Francesca C.N. Firth, Michael W. Gaultois, Yue Wu, Joshua Stratford, Dean S. Keeble, Clare P. Grey, Matthew J. Cliffe

Version 1 posted 29 June 2021

626

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Energy

Working Paper

Structural Evolution of Layered Manganese Oxysulfides during Reversible Electrochemical Lithium Insertion and Copper Extrusion

Sunita Dey, Dongli Zeng, Paul Adamson, Jordi Cabana, Sylvio Indris, Jingyu Lu, Simon J. Clarke, Clare P. Grey

Version 1 posted 18 January 2021

211

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Materials Science

Working Paper

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue

Matthew Cliffe, Evan Keyzer, Andrew Bond, Maxwell A. Astle, Clare P. Grey

Version 1 posted 02 March 2020

579

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Theoretical and Computational Chemistry

Working Paper

Machine Learning Force Field for Molecular Liquids: EC/EMC Binary Solvent

Ioan-Bogdan Magdău, Daniel J Arismendi-Arrieta, Holly E Smith, Clare P Grey, Kersti Hermansson, Gábor Csányi

Version 2 posted 23 June 2023

1,310

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2

Citations

Analytical Chemistry

Working Paper

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

Gunwoo Kim, Jeongjae Lee, Tao Liu, Clare P. Grey

Version 1 posted 18 January 2021

516

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Energy

Working Paper

Bulk Fatigue Induced by Surface Reconstruction in Layered Ni-Rich Oxide Cathodes for Liion Batteries

Chao Xu, Katharina Marker, Juhan Lee, Amoghavarsha Mahadevegowda, Philip J. Reeves, Sarah Day, Matthias F. Groh, Steffen Emge, Caterina Ducati, B. Layla Mehdi, Chiu C. Tang, Clare P. Grey

Version 1 posted 11 March 2020

2,072

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Refine Search

30 results in Clare P. Grey in Authors: Clare P. Grey

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

Jahn-Teller distortions and phase transitions in LiNiO2: Insights from ab initio molecular dynamics and variable-temperature X-ray diffraction

Synergistic degradation mechanism in single crystal Ni-rich NMC//graphite cells

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

Exploring the Solution Formation of UiO Family Hf Metal-Organic Framework clusters with in situ X-Ray Pair Distribution Function Analysis

Structural Evolution of Layered Manganese Oxysulfides during Reversible Electrochemical Lithium Insertion and Copper Extrusion

The Structures of Ordered Defects in Thiocyanate Analogues of Prussian Blue

Machine Learning Force Field for Molecular Liquids: EC/EMC Binary Solvent

Characterizing Nitrogen Sites in Nitrogen-Doped Reduced Graphene Oxide: A Combined Solid-State 15N NMR, XPS and DFT Approach

Bulk Fatigue Induced by Surface Reconstruction in Layered Ni-Rich Oxide Cathodes for Liion Batteries

30 results in Authors: Clare P. Grey