Philosophical Transactions of the Royal Society A: Mathematical, Physical and Engineering Sciences
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Discussion meeting issue ‘Supercomputing simulations of advanced materials’ organised and edited by Scott M. Woodley, C. Richard A. Catlow, Nora H De Leeuw and Angelos Michaelides

The development and optimisation of materials is critical to several contemporary scientific and technological challenges, including renewable energy technologies, novel catalytic routes to sustainable fuels and chemicals and electronic technologies. Computational modelling now plays an essential role in materials science and is used in an increasingly predictive manner. The power of modelling techniques continues to grow with the expansion of the capabilities of the computational hardware and the developments in algorithms and software. The growth of Artificial Intelligence (AI) and Machine Learning (ML) tools is also having a growing impact on the field. The articles in this theme issue, based on a successful Royal Society Discussion Meeting held in 2022, show how the materials modelling community is effectively exploiting the latest developments in computer hardware and software and how the horizons of the field continue to expand.

This theme issue is based on a Royal Society Discussion meeting which took place in June 2022.

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PREFACE

ARTICLES

Review articles
Structure prediction in low dimensions: concepts, issues and examples
Published:22 May 2023Article ID:20220246

https://doi.org/10.1098/rsta.2022.0246

Research articles
Buckletronics: how compression-induced buckling affects the mechanical and electronic properties of sp2-based two-dimensional materials
Published:22 May 2023Article ID:20220248

https://doi.org/10.1098/rsta.2022.0248

Opinion piece
Challenges in modelling dynamic processes in realistic nanostructured materials at operating conditions
Published:22 May 2023Article ID:20220239

https://doi.org/10.1098/rsta.2022.0239

Review articles
Review: understanding the properties of amorphous materials with high-performance computing methods
Published:22 May 2023Article ID:20220251

https://doi.org/10.1098/rsta.2022.0251

Research articles
Effect of stress on the dissolution/crystallization of apatite in aqueous solution: a thermochemical equilibrium study
Published:22 May 2023Article ID:20220242

https://doi.org/10.1098/rsta.2022.0242

Opinion piece
Controlling crystallization: what liquid structure and dynamics reveal about crystal nucleation mechanisms
Published:22 May 2023Article ID:20220249

https://doi.org/10.1098/rsta.2022.0249

Research articles
Atomic-scale modelling of organic matter in soil: adsorption of organic molecules and biopolymers on the hydroxylated α-Al2O3 (0001) surface
Published:22 May 2023Article ID:20220254

https://doi.org/10.1098/rsta.2022.0254

Research articles
Molecular basis of conformational changes and mechanics of integrins
Published:22 May 2023Article ID:20220243

https://doi.org/10.1098/rsta.2022.0243

Research articles
Exact distributed kinetic Monte Carlo simulations for on-lattice chemical kinetics: lessons learnt from medium- and large-scale benchmarks
Published:22 May 2023Article ID:20220235

https://doi.org/10.1098/rsta.2022.0235

Research articles
Analysing ill-conditioned Markov chains
Published:22 May 2023Article ID:20220245

https://doi.org/10.1098/rsta.2022.0245

Research articles
Solubility-consistent force field simulations for aqueous metal carbonate systems using graphical processing units
Published:22 May 2023Article ID:20220250

https://doi.org/10.1098/rsta.2022.0250

Research articles
Computational infrared and Raman spectra by hybrid QM/MM techniques: a study on molecular and catalytic material systems
Published:22 May 2023Article ID:20220234

https://doi.org/10.1098/rsta.2022.0234