Sharon E. Ashbrook, Frédéric Blanc, Steven P. Brown, Thibault Charpentier, Martin Dracinsky, Marta K. Dudek, Lyndon Emsley, Christel Gervais, Andrew L. Goodwin, Gillian R. Goward, John Griffin, Angela F. Harper, Kenneth D. M. Harris, Paul Hodgkinson, Jacob B. Holmes, Michael A. Hope, Colan E. Hughes, Simone S. Köcher, Zhiyuan Li, Sten O. Nilsson Lill, Céline Merlet, Andrew J. Morris, Leonard J. Mueller, Sarah L. Price, Benjamin J. Rhodes and Heitor S. Seleghini
{"title":"Generating models that describe complex disorder: general discussion","authors":"Sharon E. Ashbrook, Frédéric Blanc, Steven P. Brown, Thibault Charpentier, Martin Dracinsky, Marta K. Dudek, Lyndon Emsley, Christel Gervais, Andrew L. Goodwin, Gillian R. Goward, John Griffin, Angela F. Harper, Kenneth D. M. Harris, Paul Hodgkinson, Jacob B. Holmes, Michael A. Hope, Colan E. Hughes, Simone S. Köcher, Zhiyuan Li, Sten O. Nilsson Lill, Céline Merlet, Andrew J. Morris, Leonard J. Mueller, Sarah L. Price, Benjamin J. Rhodes and Heitor S. Seleghini","doi":"10.1039/D4FD90056A","DOIUrl":"10.1039/D4FD90056A","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":" 0","pages":" 391-410"},"PeriodicalIF":3.4,"publicationDate":"2024-12-05","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142778857","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}
Sharon E. Ashbrook, Gregory J. O. Beran, Jan Blahut, Frédéric Blanc, Lee Brammer, Harry Brough, Steven P. Brown, Carlos Bornes, Thibault Charpentier, Martin Dracinsky, Marta K. Dudek, Lyndon Emsley, Thomas Fellowes, Christel Gervais, Kent J. Griffith, John Griffin, Gillian R. Goward, Paul Hodgkinson, Colan E. Hughes, Michael A. Hope, Simone S. Köcher, Danielle Laurencin, Zhiyuan Li, Sten O. Nilsson Lill, Andrew J. Morris, Leonard J. Mueller, Sarah L. Price and Jonathan R. Yates
{"title":"Challenges and opportunities for NMR calculations: general discussion","authors":"Sharon E. Ashbrook, Gregory J. O. Beran, Jan Blahut, Frédéric Blanc, Lee Brammer, Harry Brough, Steven P. Brown, Carlos Bornes, Thibault Charpentier, Martin Dracinsky, Marta K. Dudek, Lyndon Emsley, Thomas Fellowes, Christel Gervais, Kent J. Griffith, John Griffin, Gillian R. Goward, Paul Hodgkinson, Colan E. Hughes, Michael A. Hope, Simone S. Köcher, Danielle Laurencin, Zhiyuan Li, Sten O. Nilsson Lill, Andrew J. Morris, Leonard J. Mueller, Sarah L. Price and Jonathan R. Yates","doi":"10.1039/D4FD90055C","DOIUrl":"10.1039/D4FD90055C","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":" 0","pages":" 288-310"},"PeriodicalIF":3.4,"publicationDate":"2024-12-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142764703","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":"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}
This Faraday Discussion 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.
{"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}
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}
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.
{"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}
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