Ricardo Valencia Albornoz, Dmytro Antypov, Gerd Blanke, Itamar Borges, Andres Marulanda Bran, Joshua Cheung, Christopher M Collins, Nicholas David, Graeme M Day, Volker L Deringer, Claudia Draxl, Annabel Eardley-Brunt, Matthew L Evans, Ian Fairlamb, Kate Fieseler, Barnabas A Franklin, Janine George, Joanna Grundy, Jay Johal, Adarsh V Kalikadien, Venkat Kapil, Lyubomir Kotopanov, Vishank Kumar, Christian Kuttner, Magdalena Lederbauer, Andrea Carolina Ojeda-Porras, Jiayun Pang, Michael Parkes, Miles Pemberton, Branko Ruscic, Matthew R Ryder, Ken Sakaushi, Gabriele Saleh, Brett M Savoie, Philippe Schwaller, Bastian Bjerkem Skjelstad, Wenhao Sun, Takuya Taniguchi, Christopher R Taylor, Steven Torrisi, Shubham Vishnoi, Aron Walsh, Ruiqi Wu
{"title":"Discovering trends in big data: general discussion.","authors":"Ricardo Valencia Albornoz, Dmytro Antypov, Gerd Blanke, Itamar Borges, Andres Marulanda Bran, Joshua Cheung, Christopher M Collins, Nicholas David, Graeme M Day, Volker L Deringer, Claudia Draxl, Annabel Eardley-Brunt, Matthew L Evans, Ian Fairlamb, Kate Fieseler, Barnabas A Franklin, Janine George, Joanna Grundy, Jay Johal, Adarsh V Kalikadien, Venkat Kapil, Lyubomir Kotopanov, Vishank Kumar, Christian Kuttner, Magdalena Lederbauer, Andrea Carolina Ojeda-Porras, Jiayun Pang, Michael Parkes, Miles Pemberton, Branko Ruscic, Matthew R Ryder, Ken Sakaushi, Gabriele Saleh, Brett M Savoie, Philippe Schwaller, Bastian Bjerkem Skjelstad, Wenhao Sun, Takuya Taniguchi, Christopher R Taylor, Steven Torrisi, Shubham Vishnoi, Aron Walsh, Ruiqi Wu","doi":"10.1039/d4fd90063d","DOIUrl":"https://doi.org/10.1039/d4fd90063d","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142845338","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}
Andy S Anker, Alán Aspuru-Guzik, Tim Bechtel, Filippo Bigi, Ksenia R Briling, Basita Das, Nicholas David, Graeme M Day, Volker L Deringer, Matthew Dyer, Annabel Eardley-Brunt, Matthew L Evans, Rob Evans, Barnabas A Franklin, Alex M Ganose, Janine George, Mark Goulding, Niamh Hickey, Gillian James, Adarsh V Kalikadien, Venkat Kapil, Heather J Kulik, Vishank Kumar, Christian Kuttner, Erwin Lam, Magdalena Lederbauer, Yuchen Lou, Jennie Martin, Andres Marulanda Bran, Miriam Mathea, Chris J Pickard, Branko Ruscic, Matthew R Ryder, Victor Sabanza Gil, Philippe Schwaller, Marwin H S Segler, Wenhao Sun, Sara Tanovic, Wojtek Treyde, Aron Walsh, Ruiqi Wu
{"title":"Discovering synthesis targets: general discussion.","authors":"Andy S Anker, Alán Aspuru-Guzik, Tim Bechtel, Filippo Bigi, Ksenia R Briling, Basita Das, Nicholas David, Graeme M Day, Volker L Deringer, Matthew Dyer, Annabel Eardley-Brunt, Matthew L Evans, Rob Evans, Barnabas A Franklin, Alex M Ganose, Janine George, Mark Goulding, Niamh Hickey, Gillian James, Adarsh V Kalikadien, Venkat Kapil, Heather J Kulik, Vishank Kumar, Christian Kuttner, Erwin Lam, Magdalena Lederbauer, Yuchen Lou, Jennie Martin, Andres Marulanda Bran, Miriam Mathea, Chris J Pickard, Branko Ruscic, Matthew R Ryder, Victor Sabanza Gil, Philippe Schwaller, Marwin H S Segler, Wenhao Sun, Sara Tanovic, Wojtek Treyde, Aron Walsh, Ruiqi Wu","doi":"10.1039/d4fd90064b","DOIUrl":"https://doi.org/10.1039/d4fd90064b","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142845337","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}
Andy S Anker, Alán Aspuru-Guzik, Chiheb Ben Mahmoud, Sophie Bennett, Ksenia R Briling, Arya Changiarath, Sanggyu Chong, Christopher M Collins, Andrew I Cooper, Daniel Crusius, Kevion K Darmawan, Basita Das, Nicholas David, Graeme M Day, Volker L Deringer, Fernanda Duarte, Annabel Eardley-Brunt, Matthew L Evans, Rob Evans, Ian Fairlamb, Barnabas A Franklin, Jeremy Frey, Alex M Ganose, Mark Goulding, Roohollah Hafizi, Matthijs Hakkennes, Niamh Hickey, Gillian James, Kim E Jelfs, Adarsh V Kalikadien, Venkat Kapil, Zsuzsanna Koczor-Benda, Ferdinand Krammer, Heather J Kulik, Vishank Kumar, Christian Kuttner, Erwin Lam, Yuchen Lou, Eltjo Mante, Jennie Martin, Austin M Mroz, Tahereh Nematiaram, Charles W P Pare, Sarbani Patra, James Proudfoot, Branko Ruscic, Matthew R Ryder, Ken Sakaushi, Jörg Saßmannshausen, Brett M Savoie, Nadine Schneider, Philippe Schwaller, Bastian Bjerkem Skjelstad, Wenhao Sun, Filip T Szczypiński, Steven Torrisi, Katharina Ueltzen, Shubham Vishnoi, Aron Walsh, Xinwei Wang, Chloe Wilson, Ruiqi Wu, Jakob Zeitler
{"title":"Discovering structure-property correlations: general discussion.","authors":"Andy S Anker, Alán Aspuru-Guzik, Chiheb Ben Mahmoud, Sophie Bennett, Ksenia R Briling, Arya Changiarath, Sanggyu Chong, Christopher M Collins, Andrew I Cooper, Daniel Crusius, Kevion K Darmawan, Basita Das, Nicholas David, Graeme M Day, Volker L Deringer, Fernanda Duarte, Annabel Eardley-Brunt, Matthew L Evans, Rob Evans, Ian Fairlamb, Barnabas A Franklin, Jeremy Frey, Alex M Ganose, Mark Goulding, Roohollah Hafizi, Matthijs Hakkennes, Niamh Hickey, Gillian James, Kim E Jelfs, Adarsh V Kalikadien, Venkat Kapil, Zsuzsanna Koczor-Benda, Ferdinand Krammer, Heather J Kulik, Vishank Kumar, Christian Kuttner, Erwin Lam, Yuchen Lou, Eltjo Mante, Jennie Martin, Austin M Mroz, Tahereh Nematiaram, Charles W P Pare, Sarbani Patra, James Proudfoot, Branko Ruscic, Matthew R Ryder, Ken Sakaushi, Jörg Saßmannshausen, Brett M Savoie, Nadine Schneider, Philippe Schwaller, Bastian Bjerkem Skjelstad, Wenhao Sun, Filip T Szczypiński, Steven Torrisi, Katharina Ueltzen, Shubham Vishnoi, Aron Walsh, Xinwei Wang, Chloe Wilson, Ruiqi Wu, Jakob Zeitler","doi":"10.1039/d4fd90062f","DOIUrl":"https://doi.org/10.1039/d4fd90062f","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-13","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142816622","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}
Alán Aspuru-Guzik, Tim Bechtel, Varinia Bernales, Philip C Biggin, Filippo Bigi, Itamar Borges, Ksenia R Briling, Joshua Cheung, Christopher M Collins, Kevion K Darmawan, Nicholas David, Graeme M Day, Volker L Deringer, Claudia Draxl, Matthew Dyer, Annabel Eardley-Brunt, Rob Evans, Ian Fairlamb, Barnabas A Franklin, Janine George, Mark Goulding, Joanna Grundy, Roohollah Hafizi, Matthijs Hakkennes, Niamh Hickey, Gillian James, Veronika Juraskova, Adarsh V Kalikadien, Venkat Kapil, Heather J Kulik, Vishank Kumar, Christian Kuttner, Magdalena Lederbauer, Yuchen Lou, Eltjo Mante, Liam Marsh, Jennie Martin, Clelia Middleton, Tahereh Nematiaram, Charles W P Pare, Bianca Pasca, Chris J Pickard, Branko Ruscic, Matthew R Ryder, Brett M Savoie, Wenhao Sun, Filip T Szczypiński, Takuya Taniguchi, Steven Torrisi, Shubham Vishnoi, Aron Walsh, Shirui Wang
{"title":"Discovering chemical structure: general discussion.","authors":"Alán Aspuru-Guzik, Tim Bechtel, Varinia Bernales, Philip C Biggin, Filippo Bigi, Itamar Borges, Ksenia R Briling, Joshua Cheung, Christopher M Collins, Kevion K Darmawan, Nicholas David, Graeme M Day, Volker L Deringer, Claudia Draxl, Matthew Dyer, Annabel Eardley-Brunt, Rob Evans, Ian Fairlamb, Barnabas A Franklin, Janine George, Mark Goulding, Joanna Grundy, Roohollah Hafizi, Matthijs Hakkennes, Niamh Hickey, Gillian James, Veronika Juraskova, Adarsh V Kalikadien, Venkat Kapil, Heather J Kulik, Vishank Kumar, Christian Kuttner, Magdalena Lederbauer, Yuchen Lou, Eltjo Mante, Liam Marsh, Jennie Martin, Clelia Middleton, Tahereh Nematiaram, Charles W P Pare, Bianca Pasca, Chris J Pickard, Branko Ruscic, Matthew R Ryder, Brett M Savoie, Wenhao Sun, Filip T Szczypiński, Takuya Taniguchi, Steven Torrisi, Shubham Vishnoi, Aron Walsh, Shirui Wang","doi":"10.1039/d4fd90061h","DOIUrl":"https://doi.org/10.1039/d4fd90061h","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-12","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142811481","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, Jan Blahut, Frédéric Blanc, Lee Brammer, Thibault Charpentier, Chia-Hsin Chen, Martin Dracinsky, Marta K Dudek, Thomas Fellowes, Carl H Fleischer, Christel Gervais, Andrew L Goodwin, Gillian R Goward, John Griffin, Kent J Griffith, Angela F Harper, Kenneth D M Harris, Paul Hodgkinson, Jacob B Holmes, Michael A Hope, Colan E Hughes, Yaroslav Z Khimyak, Simone S Köcher, Danielle Laurencin, Andrew J Morris, Leonard J Mueller, Sten O Nilsson Lill, Mario Antonio Ongkiko, Christopher Owen, Tran N Pham, Sarah L Price, Pierre Thureau, Daria Torodii, Vadim Zorin
{"title":"Understanding dynamics and mechanisms: general discussion.","authors":"Sharon E Ashbrook, Jan Blahut, Frédéric Blanc, Lee Brammer, Thibault Charpentier, Chia-Hsin Chen, Martin Dracinsky, Marta K Dudek, Thomas Fellowes, Carl H Fleischer, Christel Gervais, Andrew L Goodwin, Gillian R Goward, John Griffin, Kent J Griffith, Angela F Harper, Kenneth D M Harris, Paul Hodgkinson, Jacob B Holmes, Michael A Hope, Colan E Hughes, Yaroslav Z Khimyak, Simone S Köcher, Danielle Laurencin, Andrew J Morris, Leonard J Mueller, Sten O Nilsson Lill, Mario Antonio Ongkiko, Christopher Owen, Tran N Pham, Sarah L Price, Pierre Thureau, Daria Torodii, Vadim Zorin","doi":"10.1039/d4fd90057j","DOIUrl":"https://doi.org/10.1039/d4fd90057j","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142798848","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, Carlos Bornes, Lee Brammer, Steven P Brown, Thibault Charpentier, Martin Dračínský, Marta K Dudek, Lyndon Emsley, Carl H Fleischer, Andrew L Goodwin, Angela F Harper, Kenneth D M Harris, Paul Hodgkinson, Michael A Hope, Colan E Hughes, Simone S Köcher, Zhiyuan Li, Andrew J Morris, Leonard J Mueller, Sten O Nilsson Lill, Sarah L Price, Benjamin J Rhodes, Daria Torodii
{"title":"Big data and simulations in NMR crystallography: general discussion.","authors":"Sharon E Ashbrook, Gregory J O Beran, Jan Blahut, Frédéric Blanc, Carlos Bornes, Lee Brammer, Steven P Brown, Thibault Charpentier, Martin Dračínský, Marta K Dudek, Lyndon Emsley, Carl H Fleischer, Andrew L Goodwin, Angela F Harper, Kenneth D M Harris, Paul Hodgkinson, Michael A Hope, Colan E Hughes, Simone S Köcher, Zhiyuan Li, Andrew J Morris, Leonard J Mueller, Sten O Nilsson Lill, Sarah L Price, Benjamin J Rhodes, Daria Torodii","doi":"10.1039/d4fd90054e","DOIUrl":"10.1039/d4fd90054e","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-12-06","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142783402","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, 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, 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, Heitor S Seleghini","doi":"10.1039/d4fd90056a","DOIUrl":"https://doi.org/10.1039/d4fd90056a","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"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, 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, Jonathan R Yates","doi":"10.1039/d4fd90055c","DOIUrl":"https://doi.org/10.1039/d4fd90055c","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"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":"Concluding remarks: <i>Faraday Discussion</i> on data-driven discovery in the chemical sciences.","authors":"Andrew I Cooper","doi":"10.1039/d4fd00174e","DOIUrl":"10.1039/d4fd00174e","url":null,"abstract":"<p><p>This <i>Faraday Discussion</i> 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":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-22","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","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":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Spiers Memorial Lecture: New horizons in nanoelectrochemistry.","authors":"Oluwasegun Wahab, Lane A Baker","doi":"10.1039/d4fd00159a","DOIUrl":"10.1039/d4fd00159a","url":null,"abstract":"<p><p>This introductory lecture prefaces the 2024 New Horizons in Nanoelectrochemistry <i>Faraday Discussion</i>. 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":76,"journal":{"name":"Faraday Discussions","volume":" ","pages":""},"PeriodicalIF":3.3,"publicationDate":"2024-11-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","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":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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