RSC – Faraday Discuss. latest articles
- Permutation Symmetry in Spin Adapted Many-Body Wave Functions April 22, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00061G, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Maru Song, Ali Alavi, Giovanni Li ManniIn the domain of exchange-coupled PNTM clusters, local emergent symmetries exist which can be exploited to greatly increase the sparsity of the CI eigensolutions of such systems. Sparsity […]Maru Song
- On synergy between ultrahigh throughput screening and machine learning in biocatalyst engineering April 22, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00065J, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Maximilian Gantz, Simon Valentin Mathis, Friederike Nintzel, Pietro Lio, Florian HollfelderProtein design and directed evolution have separately contributed enormously to protein engineering. Without being mutually exclusive, the former relies on computation from first principles, […]Maximilian Gantz
- Revisiting the driving force inducing phase separation in PEG-phosphate aqueous biphasic systems April 22, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00058G, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Sophie Bonnassieux, Raj Pandya, Dhyllan Adan Skiba, Damien Degoulange, Dorothee Petit, Peter Seem, Russell Cowburn, Betar M Gallant, Alexis Jules Louis GrimaudLiquid phase separation using aqueous biphasic systems (ABS) is widely used in industrial […]Sophie Bonnassieux
- Computation-guided engineering of distal mutations in an artificial enzyme April 21, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00069B, Paper Open Access   This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Fabrizio Casilli, Miquel Canyelles-Niño, Gerard Roelfes, Lur Alonso-CotchicoArtificial enzymes are valuable biocatalysts able to perform new-to-nature transformations with the precision and (enantio-)selectivity of natural enzymes. Although being highly engineered biocatalysts, they often cannot reach […]Fabrizio Casilli
- Stability and Structure of the Aqueous LiTFSI-LiCl Interface April 18, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00026A, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Hannah Wood, Hannah M Burnett, Robert Dryfe, Paola CarboneIt has recently been demonstrated that aqueous lithium bis(trifluoromethanesulfonyl)imide (LiTFSI) and lithium chloride (LiCl) solutions can form stable liquid-liquid biphasic systems when both elec- trolyte phases […]Hannah Wood
- Enhancement of essential cofactors for in vivo biocatalysis April 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00013G, PaperPattarawan Intasian, Chalermroj Sutthaphirom, Oliver Bodeit , Duangthip Trisrivirat, Ninlapan Kimprasoot, Juthamas Jaroensuk, Barbara Bakker, Edda Klipp, Pimchai ChaiyenA 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...The content […]Pattarawan Intasian
- Mapping inorganic crystal chemical space April 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 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 WalshThe 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 […]Hyunsoo Park
- Towards Efficient Quantum Computing for Quantum Chemistry: Reducing Circuit Complexity with Transcorrelated and Adaptive Ansatz Techniques April 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00039K, PaperErika Magnusson, Aaron Fitzpatrick, Stefan Knecht, Martin Rahm, Werner DobrautzThe near-term utility of quantum computers is hindered by hardware constraints in the form of noise. One path to achieving noise resilience in hybrid quantum algorithms is to decrease the...The content of this RSS Feed (c) The Royal Society of […]Erika Magnusson
- Quantum Embedding for Molecules with Auxiliary Particles - The Ghost Gutzwiller Ansatz April 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00053F, PaperCarlos Mejuto-ZaeraStrong/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...The content of this RSS Feed (c) The Royal Society of ChemistryCarlos Mejuto-Zaera
- Stabilization of lithium metal in concentrated electrolytes: effects of electrode potential and solid electrolyte interphase formation April 15, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00038B, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Anusha Pradhan, Shoma Nishimura, Yasuyuki Kondo, Tomoaki Kaneko, Yu Katayama, Keitaro Sodeyama, Yuki YamadaLithium (Li) metal negative electrodes have enticed a wide attention for high-energy-density batteries. However, its low Coulombic efficiency (CE) due to […]Anusha Pradhan
- What can Quantum Information Theory Offer to Quantum Chemistry? April 11, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00059E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Damiano Aliverti-Piuri, Kaustav Chatterjee, Lexin Ding, Ke Liao, Julia Liebert, Christian SchillingIt is the ultimate goal of this work to foster synergy between quantum chemistry and the flourishing field of quantum information theory. For […]Damiano Aliverti-Piuri
- Orbital optimisation in xTC transcorrelated methods April 10, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00036F, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Daniel Kats, Evelin Martine Corvid Christlmaier, Thomas Schraivogel, Ali AlaviWe 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 […]Daniel Kats
- Force and stress calculation with neural network wavefunction for solids April 9, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00071D, PaperYubing Qian, Xiang Li, Ji ChenAccurate 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...The content of this RSS Feed (c) The Royal Society of ChemistryYubing Qian
- On the notion of strong correlation in electronic structure theory April 9, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00066H, PaperBrad Ganoe, James SheeStrong 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...The content of this RSS Feed (c) The Royal Society of ChemistryBrad Ganoe
- Dispersions of magnetic nanoparticles in Water/ Ionic Liquid mixtures April 8, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00028E, PaperThiago Fiuza, Mitradeep Sarkar, Jesse Cornelius Riedl, Fabrice Cousin, Gilles Demouchy, Jerome Depeyrot, Emmanuelle Dubois, Regine Perzynski, Veronique PeyreNanoparticles (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...The content […]Thiago Fiuza
- Unravelling the complex speciation of halozincate ionic liquids using X-ray spectroscopies and calculations April 8, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 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. LovelockUsing a combination of liquid-phase experimental X-ray spectroscopy […]Jake Seymour
- Chain-length dependent organisation in mixtures of hydrogenous and fluorous ionic liquids April 4, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 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. SlatteryAs […]Naomi Elstone
- Transient IR Spectroscopy of Optically Centrifuged CO2 (R186−R282) and Collision Dynamics for the J=244−282 States April 4, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 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 MullinCollisions of optically centrifuged CO2 molecules with J=244-282 (Erot =22,800-30,300 cm-1) are investigated with high-resolution transient IR absorption spectroscopy to […]Michael E. Ritter
- A Perspective on the Future of Quantum Chemical Software: The Example of the ORCA Program Package April 3, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00056K, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Frank NeeseTBCThe content of this RSS Feed (c) The Royal Society of ChemistryFrank Neese
- Cumulant Green's function methods for molecules April 3, 2024Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00037D, PaperPierre-Francois Loos, Antoine Marie, Abdallah AmmarThe 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...The content of this RSS Feed (c) The Royal Society of ChemistryPierre-Francois Loos
- Permutation Symmetry in Spin Adapted Many-Body Wave Functions April 22, 2024