This 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 large amounts of data. Applications to a wide range of disordered, amorphous and dynamic systems demonstrated the range and quality of information available from this approach and the challenges that are faced in exploiting automation and developing best practice. In these closing remarks I will reflect on the discussions on the current state of the art, questions about what we want from these studies, how accurate we need results to be, how we best generate models for complex materials and what machine learning approaches can offer. These remarks close with thoughts about the future direction of the field, who will be carrying out this type of research, how they might be doing it and what their focus will be, along with likely possible challenges and opportunities.
{"title":"Concluding remarks: <i>Faraday Discussion</i> on NMR crystallography.","authors":"Sharon E Ashbrook","doi":"10.1039/d4fd00155a","DOIUrl":"https://doi.org/10.1039/d4fd00155a","url":null,"abstract":"<p><p>This <i>Faraday Discussion</i> 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 large amounts of data. Applications to a wide range of disordered, amorphous and dynamic systems demonstrated the range and quality of information available from this approach and the challenges that are faced in exploiting automation and developing best practice. In these closing remarks I will reflect on the discussions on the current state of the art, questions about what we want from these studies, how accurate we need results to be, how we best generate models for complex materials and what machine learning approaches can offer. These remarks close with thoughts about the future direction of the field, who will be carrying out this type of research, how they might be doing it and what their focus will be, along with likely possible challenges and opportunities.</p>","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-18","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142453621","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, 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, 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, Martijn A Zwijnenburg","doi":"10.1039/d4fd90042a","DOIUrl":"https://doi.org/10.1039/d4fd90042a","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"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, 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, Martijn A Zwijnenburg","doi":"10.1039/d4fd90044h","DOIUrl":"https://doi.org/10.1039/d4fd90044h","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"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, 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, Martijn A Zwijnenburg","doi":"10.1039/d4fd90043j","DOIUrl":"https://doi.org/10.1039/d4fd90043j","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"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":"https://doi.org/10.1039/d4fd00152d","url":null,"abstract":"<p><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":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-10","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","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":"","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, 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, Dominika Zgid","doi":"10.1039/d4fd90041c","DOIUrl":"https://doi.org/10.1039/d4fd90041c","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"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, 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, Fabian Zills","doi":"10.1039/d4fd90034k","DOIUrl":"https://doi.org/10.1039/d4fd90034k","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"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}
Andrew 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, Monika Schönhoff, David J Sconyers, Neave Taylor, Kazuhide Ueno, Adriaan van den Bruinhorst, Masayoshi Watanabe, Yuki Yamada
{"title":"Ionic fluids out of equilibrium: electrodeposition, dissolution, electron transfer, driving forces: general discussion.","authors":"Andrew 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, Monika Schönhoff, David J Sconyers, Neave Taylor, Kazuhide Ueno, Adriaan van den Bruinhorst, Masayoshi Watanabe, Yuki Yamada","doi":"10.1039/d4fd90036g","DOIUrl":"https://doi.org/10.1039/d4fd90036g","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142370275","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}
Rob 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 Rezabal, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Monika Schönhoff, John M Slattery, Małgorzata Swadźba-Kwaśny, Neave Taylor, Masayoshi Watanabe, Jake Yang
{"title":"New directions in experiment and theory, interfaces, and interactions: general discussion.","authors":"Rob 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 Rezabal, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Monika Schönhoff, John M Slattery, Małgorzata Swadźba-Kwaśny, Neave Taylor, Masayoshi Watanabe, Jake Yang","doi":"10.1039/d4fd90037e","DOIUrl":"https://doi.org/10.1039/d4fd90037e","url":null,"abstract":"","PeriodicalId":76,"journal":{"name":"Faraday Discussions","volume":null,"pages":null},"PeriodicalIF":3.3,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142363527","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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