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Capturing Local Compositional Fluctuations in NMR Modelling of Solid Solutions

Ricardo Grau-Crespo, Said Hamad, Salvador Balestra, Ramsey Issa, Taylor Sparks, Arantxa Fernandes, Ben Griffiths, Robert Moran, David McKay, Sharon Ashbrook

Version 1 posted 24 June 2025

44

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Materials Chemistry

Working Paper

Zinc depletion at the ZnFe2O4 (111) single crystal surface: X-ray spectroscopy experiments and computer simulations

Charlotte A Hall, David C. Grinter, Jonas Sandemann, Bo Brummerstedt Iversen, Roger A. Bennett, Georg Held, Ricardo Grau-Crespo, Pilar Ferrer

Version 1 posted 06 June 2025

41

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Polymer Science

Working Paper

Single-Site Binding of Pyrene to Poly(ester-Imide)s Incorporating Long Spacer Units: Prediction of NMR Resonance-Patterns from a Fractal Model

Marcus Knappert, Tianqi Jin, Scott D. Midgley, Guanglu Wu, Oren Scherman, Ricardo Grau-crespo, Howard Colquhoun

Version 3 posted 10 July 2020

1,326

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Earth, Space, and Environmental Chemistry

Working Paper

Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

Scott D. Midgley, Devis Di Tommaso, Dominik Fleitmann, Ricardo Grau-Crespo

Version 1 posted 07 May 2021

397

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Theoretical and Computational Chemistry

Working Paper

Bromate incorporation in calcite and aragonite

Scott Midgley, Dominik Fleitmann, Ricardo Grau-Crespo

Version 1 posted 28 June 2021

266

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Inorganic Chemistry

Working Paper

Tuning the Mechanical Properties of Dicyanamide-Based Molecular Perovskites

Shivani Grover, Stefan Burger, Karina Hemmer, Pia Vervoorts, Keith Butler, Gregor Kieslich, Ricardo Grau-Crespo

Version 1 posted 29 December 2022

227

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Energy

Working Paper

Fast, accurate and non-empirical determination of the lattice thermal conductivities of I-III-VI2 chalcopyrite semiconductors

Jose J. Plata, Victor Posligua, Antonio Marquez, Javier Fernández Sanz, Ricardo Grau-Crespo

Version 1 posted 17 September 2021

602

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Polymer Science

Working Paper

Numerical representations of AB-type copolymer complexes: Analysis of 1H NMR chemical shift patterns in terms of a Smith-Cantor set

Howard Colquhoun, Ricardo Grau-Crespo

Version 1 posted 02 January 2024

179

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8 results in Ricardo Grau-crespo in Authors: Ricardo Grau-crespo

Capturing Local Compositional Fluctuations in NMR Modelling of Solid Solutions

Zinc depletion at the ZnFe2O4 (111) single crystal surface: X-ray spectroscopy experiments and computer simulations

Single-Site Binding of Pyrene to Poly(ester-Imide)s Incorporating Long Spacer Units: Prediction of NMR Resonance-Patterns from a Fractal Model

Sulphur and Molybdenum Incorporation at the Calcite-Water Interface: Insights from Ab Initio Molecular Dynamics

Bromate incorporation in calcite and aragonite

Tuning the Mechanical Properties of Dicyanamide-Based Molecular Perovskites

Fast, accurate and non-empirical determination of the lattice thermal conductivities of I-III-VI2 chalcopyrite semiconductors

Numerical representations of AB-type copolymer complexes: Analysis of 1H NMR chemical shift patterns in terms of a Smith-Cantor set

8 results in Authors: Ricardo Grau-crespo