Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00021H, Paper

Open Access

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Daniel M. Markiewitz, Zachary Goodwin, Michael McEldrew, J. Pedro de Souza, Xuhui Zhang, Rosa Maria Espinosa-Marzal, Martin Z. Bazant
Ionic liquids (ILs) are an extremely exciting class of electrolytes for energy storage applications because of their unique combination of properties. Upon dissolving alkali metal salts, such as Li or...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00043A, Paper

Open Access

  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Harsha Gaurav, Abraham Vibin, Dominika Zgid
For molecules and solids containing heavy elements, accurate electronic structure calculations require accounting not only for electronic correlations but also for relativistic effects. In molecules, relativity can lead to severe...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00037D, Paper

Pierre-Francois Loos, Antoine Marie, Abdallah Ammar
The cumulant expansion of the Green’s function is a computationally efficient beyond-GW approach renowned for its significant enhancement of satellite features in materials. In contrast to the ubiquitous GW approximation...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00054D, Paper

Yang Guo, Katarzyna Pernal
The adiabatic connection (AC) approximation, along with its linearized variant AC0, was introduced as a method of obtaining dynamic correlation energy. When using a complete active space self-consistent field (CASSCF)...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00042K, Paper

Julien Lévèque, Elisa Rebolini, Andrès Saùl, Marie-Bernadette Lepetit
The Cu₂OCl₂ compound has been shown to be a high-temperature spin-driven multiferroic system, with a linear magneto-electric coupling. In this paper we propose a complete study of its magnetic structure....
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00049H, Paper

Open Access

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Nicole M Braunscheidel, Arnab Bachhar, Nicholas J. Mayhall
The task of computing wavefunctions that are accurate, yet simple enough mathematical objects to use for reasoning has long been a challenge in quantum chemistry. The difficulty in drawing physical...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00024B, Paper

Toru Ishikawa, Shohei Haga, Keisuke Shigenobu, Taku Sudoh, Seiji Tsuzuki, Wataru Shinoda, Kaoru Dokko, Masayoshi Watanabe, Kazuhide Ueno
Li-S batteries have attracted attention as next-generation rechargeable batteries owing to their high theoretical capacity and cost-effectiveness. Sparingly solvating electrolytes hold promise because they suppress the dissolution and shuttling of...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00051J, Paper

Open Access

  This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.

Edgar Josue Landinez-Borda, Kenneth O. Berard, Annette Lopez, Brenda M Rubenstein
Key to being able to accurately model the properties of realistic materials is being able to predict their properties in the thermodynamic limit. Nevertheless, because most many-body electronic structure methods...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00040D, Paper

Open Access

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Timothy Groves, Susan Perkin
Experimental measurements of interactions in ionic liquids and concentrated electrolytes over the past decade or so have revealed simultaneous monotonic and oscillatory decay modes. These observations have been hard to...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00036F, Paper

Open Access

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Daniel Kats, Evelin Martine Corvid Christlmaier, Thomas Schraivogel, Ali Alavi
We present a combination of the bi-orthogonal orbital optimisation framework with the recently introduced xTC version of transcorrelation. This allows us to implement non-iterative perturbation based methods on top of...
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