Faraday Discussions

RSC – Faraday Discuss. latest articles

• Structure and dynamics in dense ionic fluids: general discussion October 6, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD90034K, DiscussionAndrew P. Abbott, Rob Atkin, Muhammad Dabai Bala, Stuart J. Brown, Duncan W. Bruce, Paola Carbone, Franca Castiglione, Margarida Costa Gomes, Jean-François Dufrêche, Karen J. Edler, Andrew Feeney, Kateryna Goloviznina, Juan Luis Gómez-Estévez, Timothy S. Groves, Benworth Hansen, Rachel Hendrikse, Christian Holm, Pierre Illien, Roland Kjellander, Alexei Kornyshev, Claudio […]
  Andrew P. Abbott
• Ionic fluids out of equilibrium: electrodeposition, dissolution, electron transfer, driving forces: general discussion October 3, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD90036G, DiscussionAndrew P. Abbott, Rob Atkin, Margarida Costa Gomes, Jean-François Dufrêche, Christopher E. Elgar, Y. K. Catherine Fung, Kateryna Goloviznina, Alexis Grimaud, Benworth Hansen, Jennifer M. Hartley, Christian Holm, Alexei Kornyshev, Kevin R. J. Lovelock, Daniel M. Markiewitz, Joshua Maurer, Shurui Miao, Susan Perkin, Frederik Philippi, Bernhard Roling, Nicolas Schaeffer, […]
  Andrew P. Abbott
• Ionic fluids at equilibrium: thermodynamics, nanostructure, phase behaviour, activity: general discussion October 2, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD90035A, DiscussionAndrew P. Abbott, Rob Atkin, Duncan W. Bruce, Paola Carbone, Giacomo Damilano, Robert A. W. Dryfe, Jean-Francois Dufrêche, Karen J. Edler, Y. K. Catherine Fung, Kateryna Goloviznina, Margarida Costa Gomes, Alexis Grimaud, Timothy S. Groves, Jennifer M. Hartley, John D. Holbrey, Christian Holm, Pierre Illien, Roland Kjellander, Alexei Kornyshev, […]
  Andrew P. Abbott
• New directions in experiment and theory, interfaces, and interactions: general discussion October 2, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD90037E, DiscussionRob Atkin, Duncan W. Bruce, Robert A. W. Dryfe, Emmanuelle Dubois, Karen J. Edler, Christopher E. Elgar, Andrew Feeney, Kateryna Goloviznina, Timothy S. Groves, Benworth Hansen, John D. Holbrey, Christian Holm, Alexei Kornyshev, Claudio J. Margulis, Daniel M. Markiewitz, Richard P. Matthews, Joshua Maurer, Shurui Miao, Frederik Philippi, Elixabete […]
  Rob Atkin
• Multi-reference coupled cluster theory using the normal ordered exponential ansatz September 30, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00044G, PaperAlexander D. Gunasekera, Nicholas Lee, David P. TewWe examine Lindgren's normal-ordered exponential ansatz to correlate specific spin states using spin-free excitation operators, with the aid of automatic equation generation software.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS […]
  Alexander D. Gunasekera
• Concluding Remarks: Faraday Discussion on NMR Crystallography September 30, 2024
  Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00155A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sharon Elizabeth AshbrookThis Faraday Discussion explored the field of NMR crystallography, and considered recent developments in experimental and theoretical approaches, new advances in machine learning and in the generation and handling of...The content of […]
  Sharon Elizabeth Ashbrook
• Large property models: a new generative machine-learning formulation for molecules September 26, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00113C, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Tianfan Jin, Veerupaksh Singla, Hsuan-Hao Hsu, Brett M. SavoieWe have built the first transformers trained on the property-to-molecular-graph task, which we dub “large property models”. A key ingredient is supplementing these models during training […]
  Tianfan Jin
• Analysis of uncertainty of neural fingerprint-based models September 24, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00095A, PaperChristian W. Feldmann, Jochen Sieg, Miriam MatheaAssessment of uncertainty estimates of neural fingerprint-based models by comparing deep learning-based models with combinations of neural fingerprints and classical machine learning algorithms that employ established uncertainty calibration methods.To cite this article before page numbers are assigned, use the DOI form of citation […]
  Christian W. Feldmann
• Metastable layered lithium-rich niobium and tantalum oxides via nearly instantaneous cation exchange September 19, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00103F, PaperSarah L. Ko, Jordan A. Dorrell, Andrew J. Morris, Kent J. GriffithA new layered polymorph of Li3NbO4 with coplanar [Nb4O16]12− clusters is discovered through ion exchange chemistry. The transformation of coplanar [Nb4O16]12− into the supertetrahedral [Nb4O16]12− clusters found in cubic c-Li3NbO4 is also explored.To cite this article before page […]
  Sarah L. Ko
• Preface September 18, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD90033B, EditorialGeorge H. Booth, Ali AlaviTo cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry
  George H. Booth
• How to do impactful research in artificial intelligence for chemistry and materials science. September 12, 2024
  Faraday Discuss., 2024, Accepted ManuscriptDOI: 10.1039/D4FD00153B, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Alan Aspuru-Guzik, Austin Cheng, Marta Skreta, Cher Tian Ser, Andres Guzman-Cordero, Luca Thiede, Andreas Burger, Sergio Pablo-García, Abdulrahman Aldossary, Shi Xuan Leong, Felix Strieth-KalthoffMachine learning has been pervasively touching many fields of science. Chemistry […]
  Alan Aspuru-Guzik
• Making the InChI FAIR and sustainable while moving to inorganics September 3, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00145A, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Gerd Blanke, Jan Brammer, Djordje Baljozovic, Nauman Ullah Khan, Frank Lange, Felix Bänsch, Clare A. Tovee, Ulrich Schatzschneider, Richard M. Hartshorn, Sonja Herres-PawlisThe InChI standard facilitates chemical compound identification across platforms, with v1.07 fixing […]
  Gerd Blanke
• Concluding remarks: Dense ionic fluids: because sometimes, more is more September 1, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00150H, PaperRob AtkinA DIF is a electrolyte where the ion–ion distance is smaller than the Bjerrum length, causing strong electrostatic coupling in correlated domains. Ionic domains may be interspersed with non-polar or immiscible regions.To cite this article before page numbers are assigned, use the DOI form of citation above.The content […]
  Rob Atkin
• Biocatalysis for industry, medicine and the circular economy: general discussion August 26, 2024
  Faraday Discuss., 2024, 252,480-506DOI: 10.1039/D4FD90025A, DiscussionAbdulrahman Alogaidi, Fraser Armstrong, Amulyasai Bakshi, Uwe T. Bornscheuer, Gareth Brown, Isabelle Bruton, Dominic J. Campopiano, Daniel Dourado, Friedrich Johannes Ehinger, Sabine Flitsch, Artur Góra, Anthony P. Green, Donald Hilvert, Sumire Honda, Meilan Huang, Rhiannon E. H. Jones, Thomas King, Bruce R. Lichtenstein, Michal Lihan, Louis Y. P. Luk, Tara […]
  Abdulrahman Alogaidi
• Enzyme evolution, engineering and design: mechanism and dynamics: general discussion August 22, 2024
  Faraday Discuss., 2024, 252,127-156DOI: 10.1039/D4FD90022G, DiscussionCarlos Acevedo-Rocha, Lukasz Berlicki, Uwe T. Bornscheuer, Dominic J. Campopiano, Pimchai Chaiyen, Janko Čivić, Zhiqi Cong, Friedrich Johannes Ehinger, Sabine Flitsch, Artur Góra, Marko Hanzevacki, Jeremy N. Harvey, Donald Hilvert, Florian Hollfelder, Amanda G. Jarvis, Bruce R. Lichtenstein, Stefan Lutz, Thomas Malcomson, E. Neil G. Marsh, Neil R. McFarlane, Alexander […]
  Carlos Acevedo-Rocha
• Prediction rigidities for data-driven chemistry August 22, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00101J, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sanggyu Chong, Filippo Bigi, Federico Grasselli, Philip Loche, Matthias Kellner, Michele CeriottiWe demonstrate the wide utility of prediction rigidities, a family of metrics derived from the loss function, in understanding the robustness of machine […]
  Sanggyu Chong
• Artificial, biomimetic and hybrid enzymes: general discussion August 22, 2024
  Faraday Discuss., 2024, 252,354-386DOI: 10.1039/D4FD90024C, DiscussionCarlos Acevedo-Rocha, Amulyasai Bakshi, Uwe T. Bornscheuer, Dominic J. Campopiano, Janko Čivić, Ivana Drienovská, Friedrich Johannes Ehinger, Andrew Gomm, Artur Góra, Anthony P. Green, Marko Hanzevacki, Jeremy N. Harvey, Donald Hilvert, Meilan Huang, Amanda G. Jarvis, Shina Caroline Lynn Kamerlin, Bruce R. Lichtenstein, Louis Y. P. Luk, Stefan Lutz, E. […]
  Carlos Acevedo-Rocha
• Biocatalytic pathways, cascades, cells and systems: general discussion August 21, 2024
  Faraday Discuss., 2024, 252,241-261DOI: 10.1039/D4FD90023E, DiscussionMagdalena Abramiuk, Carlos Acevedo-Rocha, Abdulrahman Alogaidi, Fraser Armstrong, Amulyasai Bakshi, Uwe T. Bornscheuer, Dominic J. Campopiano, Pimchai Chaiyen, Friedrich Johannes Ehinger, Sabine Flitsch, Jeremy N. Harvey, Donald Hilvert, Amanda G. Jarvis, Rhiannon E. H. Jones, Bruce R. Lichtenstein, Louis Y. P. Luk, Tara C. Lurshay, Thomas Malcomson, E. Neil G. […]
  Magdalena Abramiuk
• Specialising and analysing instruction-tuned and byte-level language models for organic reaction prediction August 18, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00104D, PaperJiayun Pang, Ivan VulićWe evaluate FlanT5 and ByT5 across tokenisation, pretraining, finetuning and inference and benchmark their impact on organic reaction prediction tasks.To cite this article before page numbers are assigned, use the DOI form of citation above.The content of this RSS Feed (c) The Royal Society of Chemistry
  Jiayun Pang
• A critical reflection on attempts to machine-learn materials synthesis insights from text-mined literature recipes August 12, 2024
  Faraday Discuss., 2024, Advance ArticleDOI: 10.1039/D4FD00112E, Paper Open Access &nbsp This article is licensed under a Creative Commons Attribution-NonCommercial 3.0 Unported Licence.Wenhao Sun, Nicholas DavidMachine-learned regression or classification models built from historical materials synthesis datasets have limited utility in guiding the predictive synthesis of novel materials, but anomalous recipes can inspire surprising new synthesis strategies.To […]
  Wenhao Sun