Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00056K, Paper

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Frank Neese
TBC
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D3FD00179B, Paper

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  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/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/D4FD00029C, Paper

Open Access

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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/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/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/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/D4FD00036F, Paper

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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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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00059E, Paper

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Damiano Aliverti-Piuri, Kaustav Chatterjee, Lexin Ding, Ke Liao, Julia Liebert, Christian Schilling
It is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For this, we first translate quantum information concepts...
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Faraday Discuss., 2024, Accepted Manuscript
DOI: 10.1039/D4FD00038B, Paper

Open Access

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Anusha Pradhan, Shoma Nishimura, Yasuyuki Kondo, Tomoaki Kaneko, Yu Katayama, Keitaro Sodeyama, Yuki Yamada
Lithium (Li) metal negative electrodes have enticed a wide attention for high-energy-density batteries. However, its low Coulombic efficiency (CE) due to parasitic electrolyte reduction has been an alarming concern. Concentrated...
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