Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00071D, Paper

Yubing Qian, Xiang Li, Ji Chen
Accurate ab initio calculations of real solids are of fundamental importance in fields such as chemistry, phases and materials science. Recently, variational Monte Carlo (VMC) based on neural network wavefunction...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00066H, Paper

Brad Ganoe, James Shee
Strong correlation has been said to have many faces, and appears to have many synonyms of questionable suitability. In this work we aim not to define the term once and...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00028E, Paper

Thiago Fiuza, Mitradeep Sarkar, Jesse Cornelius Riedl, Fabrice Cousin, Gilles Demouchy, Jerome Depeyrot, Emmanuelle Dubois, Regine Perzynski, Veronique Peyre
Nanoparticles (NPs) of iron oxide are dispersed in mixtures of water and ionic liquid, here ethylammonium nitrate (EAN) and the interactions NP/NP and NP/solvent are studied. They are analysed by...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00029C, Paper

Open Access

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

Jake Seymour, Ekaterina Gousseva, Frances Towers Tompkins, Lewis Parker, Najaat Alblewi, Coby James Clarke, Shusaku Hayama, Robert Palgrave, Roger Bennett, Richard Paul Matthews, Kevin R. J. Lovelock
Using a combination of liquid-phase experimental X-ray spectroscopy experiments and small-scale calculations we have gained new insights into the speciation of halozincate anions in ionic liquids (ILs). Both core and...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00047A, Paper

Open Access

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

Naomi Elstone, Emily Shaw, Karina Shimizu, Joshua Lai, Bruno Demé, Paul Lane, Matthew L Costen, Kenneth G McKendrick, Sarah Elizabeth Youngs, Sarah E. Rogers, Jose Nuno Canongia Lopes, Duncan W Bruce, John M. Slattery
As part of an ongoing study of the structure and properties of mixtures of ionic liquids in which one component has a hydrocarbon chain and the other a semiperfluorocarbon chain,...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D3FD00179B, Paper

Open Access

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

Michael E. Ritter, Simone Alexis DeSouza, Hannah Marie Ogden, Tara J Michael, Amy S Mullin
Collisions of optically centrifuged CO₂ molecules with J=244-282 (E_rot =22,800-30,300 cm^-1) are investigated with high-resolution transient IR absorption spectroscopy to reveal collisional and orientational phenomena of molecules with hyper-thermal rotational...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00056K, Paper

Open Access

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

Frank Neese
TBC
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00053F, Paper

Carlos Mejuto-Zaera
Strong/static electronic correlation mediates the emergence of remarkable phases of matter, and underlies the exceptional reactivity properties in transition metal-based catalysts. Modeling strongly correlated molecules and solids calls for multi-reference...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00013G, Paper

Pattarawan Intasian, Chalermroj Sutthaphirom, Oliver Bodeit , Duangthip Trisrivirat, Ninlapan Kimprasoot, Juthamas Jaroensuk, Barbara Bakker, Edda Klipp, Pimchai Chaiyen
A scarcity of cofactors, necessary metabolites or substrates for in vivo enzymatic reactions are among the major barriers of product synthesis in metabolically engineered cells. This work compares our recently...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00063C, Paper

Open Access

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

Hyunsoo Park, Anthony Onwuli , Keith Butler, Aron Walsh
The combination of elements from the Periodic Table defines a vast chemical space. Only a small fraction of these combinations yields materials that occur naturally or are accessible synthetically. Here,...
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