{"title":"Correction: Challenges with relativistic GW calculations in solids and molecules","authors":"","doi":"","DOIUrl":"","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"254 ","pages":""},"PeriodicalIF":3.4,"publicationDate":"2024-11-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142595174","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Concluding remarks: Faraday Discussion on data-driven discovery in the chemical sciences","authors":"Andrew I. Cooper","doi":"10.1039/D4FD00174E","DOIUrl":"10.1039/D4FD00174E","url":null,"abstract":"<p >This <em>Faraday Discussion</em> was the first to focus on the increasingly central role of big data, machine learning, and artificial intelligence in the chemical sciences. The aim was to critically discuss these topics, and to explore the question of how data can enable new discoveries in chemistry, both now and in the future. The programme spanned computational and experimental work, and encompassed emerging topics such as natural language processing, machine-learned potentials, optimization strategies, and robotics and self-driving laboratories. Here I provide some brief introductory comments on the history of this field, along with some personal views on the discussion topics covered, concluding with three future challenges for this area.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"256 ","pages":" 664-690"},"PeriodicalIF":3.4,"publicationDate":"2024-11-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/fd/d4fd00174e?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142685506","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Spiers Memorial Lecture: New horizons in nanoelectrochemistry","authors":"Oluwasegun Wahab and Lane A. Baker","doi":"10.1039/D4FD00159A","DOIUrl":"10.1039/D4FD00159A","url":null,"abstract":"<p >This introductory lecture prefaces the 2024 New Horizons in Nanoelectrochemistry <em>Faraday Discussion</em>. A broad view of the previous Discussions related to nanoelectrochemistry is taken. Big ideas or concepts discussed at these previous meetings are identified, along with specific examples in each area. Closing comments aimed at a high level and related to where we are today and what is needed to continue to drive nanoelectrochemistry towards the horizon are considered.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"257 ","pages":" 9-28"},"PeriodicalIF":3.4,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2025/fd/d4fd00159a?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142556591","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ali Alavi, Marcus Allen, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Hugh G. A. Burton, Garnet Kin-Lic Chan, Luca Craciunescu, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Gabriel Greene-Diniz, Andreas Grüneis, Yang Guo, Gaurav Harsha, Basil Ibrahim, Venkat Kapil, Daniel Kats, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Giovanni Li Manni, Pierre-François Loos, Erika Magnusson, Antoine Marie, Carlos Mejuto-Zaera, Frank Neese, Arman Nejad, Verena A. Neufeld, Katarzyna Pernal, Felix Plasser, Andrew W. Prentice, Visagan Ravindran, Umatur Rehman, Markus Reiher, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, Kalman Szenes, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid, Andrew Zhu and Martijn A. Zwijnenburg
{"title":"Stochastic and low-scaling techniques: general discussion","authors":"Ali Alavi, Marcus Allen, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Hugh G. A. Burton, Garnet Kin-Lic Chan, Luca Craciunescu, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Gabriel Greene-Diniz, Andreas Grüneis, Yang Guo, Gaurav Harsha, Basil Ibrahim, Venkat Kapil, Daniel Kats, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Giovanni Li Manni, Pierre-François Loos, Erika Magnusson, Antoine Marie, Carlos Mejuto-Zaera, Frank Neese, Arman Nejad, Verena A. Neufeld, Katarzyna Pernal, Felix Plasser, Andrew W. Prentice, Visagan Ravindran, Umatur Rehman, Markus Reiher, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, Kalman Szenes, David P. Tew, Alex J. W. Thom, Zikuan Wang, Dominika Zgid, Andrew Zhu and Martijn A. Zwijnenburg","doi":"10.1039/D4FD90042A","DOIUrl":"10.1039/D4FD90042A","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"254 ","pages":" 451-499"},"PeriodicalIF":3.4,"publicationDate":"2024-10-15","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142453625","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ali Alavi, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Garnet Kin-Lic Chan, Francesco A. Evangelista, Tamar Goldzak, Andreas Grüneis, Gaurav Harsha, Venkat Kapil, Peter Knowles, Marie-Bernadette Lepetit, Julia Liebert, Arman Nejad, Verena A. Neufeld, Trinidad Novoa, Katarzyna Pernal, Felix Plasser, Umatur Rehman, Benjamin X. Shi, David P. Tew, Zikuan Wang, Carlos Mejuto-Zaera, Dominika Zgid, Andrew Zhu, Tianyu Zhu and Martijn A. Zwijnenburg
{"title":"Correlation in extended systems: general discussion","authors":"Ali Alavi, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Garnet Kin-Lic Chan, Francesco A. Evangelista, Tamar Goldzak, Andreas Grüneis, Gaurav Harsha, Venkat Kapil, Peter Knowles, Marie-Bernadette Lepetit, Julia Liebert, Arman Nejad, Verena A. Neufeld, Trinidad Novoa, Katarzyna Pernal, Felix Plasser, Umatur Rehman, Benjamin X. Shi, David P. Tew, Zikuan Wang, Carlos Mejuto-Zaera, Dominika Zgid, Andrew Zhu, Tianyu Zhu and Martijn A. Zwijnenburg","doi":"10.1039/D4FD90044H","DOIUrl":"10.1039/D4FD90044H","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"254 ","pages":" 682-707"},"PeriodicalIF":3.4,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142453622","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Ali Alavi, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Ji Chen, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Gaurav Harsha, Venkat Kapil, Ke Liao, Pierre-François Loos, Krishna Reddy Nandipati, Felix Plasser, Andrew W. Prentice, Markus Reiher, Brenda Rubenstein, Benjamin Xu Shi, Alex J. W. Thom, Zikuan Wang, Carlos Mejuto-Zaera, Dominika Zgid and Martijn A. Zwijnenburg
{"title":"Stochastic and low-scaling techniques/extended systems: general discussion","authors":"Ali Alavi, Kemal Atalar, Timothy C. Berkelbach, George H. Booth, Ji Chen, Don Danilov, Werner Dobrautz, Francesco A. Evangelista, Gaurav Harsha, Venkat Kapil, Ke Liao, Pierre-François Loos, Krishna Reddy Nandipati, Felix Plasser, Andrew W. Prentice, Markus Reiher, Brenda Rubenstein, Benjamin Xu Shi, Alex J. W. Thom, Zikuan Wang, Carlos Mejuto-Zaera, Dominika Zgid and Martijn A. Zwijnenburg","doi":"10.1039/D4FD90043J","DOIUrl":"10.1039/D4FD90043J","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"254 ","pages":" 570-585"},"PeriodicalIF":3.4,"publicationDate":"2024-10-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142453624","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Concluding remarks","authors":"Francesco A. Evangelista","doi":"10.1039/D4FD00152D","DOIUrl":"10.1039/D4FD00152D","url":null,"abstract":"<p >The Faraday Discussion on Correlated electronic structure took place from the 17th to the 19th of July 2024 in London, UK. The Discussion encompassed various facets of electron correlation, ranging from its formal definition and quantification to emerging frontiers in electronic structure theory, with applications in the solid state, integration with machine learning, and quantum computing.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"254 ","pages":" 708-717"},"PeriodicalIF":3.4,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"https://pubs.rsc.org/en/content/articlepdf/2024/fd/d4fd00152d?page=search","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142453620","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"OA","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Vibin Abraham, Kemal Atalar, Kenneth O. Berard, George H. Booth, Hugh G. A. Burton, Garnet K.-L. Chan, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Alexander Gunasekera, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Pierre-François Loos, Erika Magnusson, Nicholas J. Mayhall, Carlos Mejuto-Zaera, Frank Neese, Verena A. Neufeld, Pinkie Ntola, Felix Plasser, Visagan Ravindran, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, David P. Tew, Alex J. W. Thom, Zikuan Wang and Dominika Zgid
{"title":"Novel perturbative and variational methods for stronger correlations: general discussion","authors":"Vibin Abraham, Kemal Atalar, Kenneth O. Berard, George H. Booth, Hugh G. A. Burton, Garnet K.-L. Chan, Francesco A. Evangelista, Maria-Andreea Filip, Emmanuel Giner, Alexander Gunasekera, Peter J. Knowles, Marie-Bernadette Lepetit, Ke Liao, Pierre-François Loos, Erika Magnusson, Nicholas J. Mayhall, Carlos Mejuto-Zaera, Frank Neese, Verena A. Neufeld, Pinkie Ntola, Felix Plasser, Visagan Ravindran, Christian Schilling, Gustavo Scuseria, James Shee, Benjamin X. Shi, David P. Tew, Alex J. W. Thom, Zikuan Wang and Dominika Zgid","doi":"10.1039/D4FD90041C","DOIUrl":"10.1039/D4FD90041C","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"254 ","pages":" 191-215"},"PeriodicalIF":3.4,"publicationDate":"2024-10-08","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142386448","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Andrew 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 J. Margulis, Joshua Maurer, Shurui Miao, Susan Perkin, Elixabete Rezabal, Beatriz Rocha de Moraes, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Nicolas Schaeffer, Monika Schönhoff, Karina Shimizu, John M. Slattery, Neave Taylor, Yasuhiro Umebayashi, Adriaan van den Bruinhorst, Masayoshi Watanabe and Fabian Zills
{"title":"Structure and dynamics in dense ionic fluids: general discussion","authors":"Andrew 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 J. Margulis, Joshua Maurer, Shurui Miao, Susan Perkin, Elixabete Rezabal, Beatriz Rocha de Moraes, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Nicolas Schaeffer, Monika Schönhoff, Karina Shimizu, John M. Slattery, Neave Taylor, Yasuhiro Umebayashi, Adriaan van den Bruinhorst, Masayoshi Watanabe and Fabian Zills","doi":"10.1039/D4FD90034K","DOIUrl":"10.1039/D4FD90034K","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"253 ","pages":" 146-180"},"PeriodicalIF":3.4,"publicationDate":"2024-10-07","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142379532","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":3,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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