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 and 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 and Jake Yang","doi":"10.1039/D4FD90037E","DOIUrl":"10.1039/D4FD90037E","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"253 ","pages":" 493-509"},"PeriodicalIF":3.4,"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}
Andrew 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, Kevin R. J. Lovelock, Daniel M. Markiewitz, Joshua Maurer, Shurui Miao, Naoya Nishi, Beatriz Rocha de Moraes, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Nicolas Schaeffer, Monika Schönhoff, David J. Sconyers, John M. Slattery, Małgorzata Swadźba-Kwaśny, Adriaan van den Bruinhorst and Tom Welton
{"title":"Ionic fluids at equilibrium: thermodynamics, nanostructure, phase behaviour, activity: general discussion","authors":"Andrew 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, Kevin R. J. Lovelock, Daniel M. Markiewitz, Joshua Maurer, Shurui Miao, Naoya Nishi, Beatriz Rocha de Moraes, Bernhard Roling, Benjamin Rotenberg, Joshua Sangoro, Nicolas Schaeffer, Monika Schönhoff, David J. Sconyers, John M. Slattery, Małgorzata Swadźba-Kwaśny, Adriaan van den Bruinhorst and Tom Welton","doi":"10.1039/D4FD90035A","DOIUrl":"10.1039/D4FD90035A","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"253 ","pages":" 289-313"},"PeriodicalIF":3.4,"publicationDate":"2024-10-03","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142363526","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}
Alexander D. Gunasekera, Nicholas Lee and David P. Tew
Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we 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. We present an intermediately normalised and size-extensive reformulation of the unlinked working equations, and analyse the performance of the method with single and double excitations for simple molecular systems in terms of accuracy and size-consistency.
{"title":"Multi-reference coupled cluster theory using the normal ordered exponential ansatz","authors":"Alexander D. Gunasekera, Nicholas Lee and David P. Tew","doi":"10.1039/D4FD00044G","DOIUrl":"10.1039/D4FD00044G","url":null,"abstract":"<p >Properly spin-adapted coupled-cluster theory for general open-shell configurations remains an active area of research in electronic structure theory. In this contribution we 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. We present an intermediately normalised and size-extensive reformulation of the unlinked working equations, and analyse the performance of the method with single and double excitations for simple molecular systems in terms of accuracy and size-consistency.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"254 ","pages":" 170-190"},"PeriodicalIF":3.4,"publicationDate":"2024-10-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142337477","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}
It is a formidable challenge, and a distinct privilege, to provide the concluding remarks for this Faraday Discussion on Dense Ionic Fluids (DIFs). What follows is an inherently subjective distillation of the insights that have shaped our understanding of these complex systems over the last few days, with the goal of capturing the essence of the Discussion and providing suggestions for future investigations in this rapidly evolving field. DIFs are a fascinating class of electrolyte systems characterized by high ion concentrations in correlated domains. The multiscale nature of DIFs, and the challenges in connecting nanoscale phenomena to bulk properties, are discussed in the context of contemporary experimental and computational methods. Next, emerging trends are explored, and then the paper concludes by identifying promising future research directions.
{"title":"Concluding remarks: Dense ionic fluids: because sometimes, more is more","authors":"Rob Atkin","doi":"10.1039/D4FD00150H","DOIUrl":"10.1039/D4FD00150H","url":null,"abstract":"<p >It is a formidable challenge, and a distinct privilege, to provide the concluding remarks for this <em>Faraday Discussion</em> on Dense Ionic Fluids (DIFs). What follows is an inherently subjective distillation of the insights that have shaped our understanding of these complex systems over the last few days, with the goal of capturing the essence of the Discussion and providing suggestions for future investigations in this rapidly evolving field. DIFs are a fascinating class of electrolyte systems characterized by high ion concentrations in correlated domains. The multiscale nature of DIFs, and the challenges in connecting nanoscale phenomena to bulk properties, are discussed in the context of contemporary experimental and computational methods. Next, emerging trends are explored, and then the paper concludes by identifying promising future research directions.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"253 ","pages":" 510-523"},"PeriodicalIF":3.4,"publicationDate":"2024-09-02","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142208839","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}
Wilver A. Muriel, Trinidad Novoa, Carlos Cárdenas and Julia Contreras-García
Analyzing the electronic localization of superconductors has been recently shown to be relevant for understanding their critical temperature [Nature Communications, 12, 5381, (2021)]. However, these relationships have only been shown at the Kohn–Sham density functional theory (DFT) level, where the onset of strong correlation linked to the superconducting state is missing. In this contribution, we approximate the superconducting gap in order to reconstruct the superconducting the one-reduced density matrix (1RDM) from a DFT calculation. This allows us to analyse the electron density and localization in the strong correlation regime. The method is applied to two well-known superconductors. Electron localization features along the electron–phonon coupling directions and hydrogen cluster formations are observed for different solids. However, in both cases we see that the overall localization channels are not affected by the onset of superconductivity, explaining the ability of DFT localization channels to characterize the superconducting ones.
{"title":"Introducing electron correlation in solid-state calculations for superconducting states†","authors":"Wilver A. Muriel, Trinidad Novoa, Carlos Cárdenas and Julia Contreras-García","doi":"10.1039/D4FD00073K","DOIUrl":"10.1039/D4FD00073K","url":null,"abstract":"<p >Analyzing the electronic localization of superconductors has been recently shown to be relevant for understanding their critical temperature [<em>Nature Communications</em>, <strong>12</strong>, 5381, (2021)]. However, these relationships have only been shown at the Kohn–Sham density functional theory (DFT) level, where the onset of strong correlation linked to the superconducting state is missing. In this contribution, we approximate the superconducting gap in order to reconstruct the superconducting the one-reduced density matrix (1RDM) from a DFT calculation. This allows us to analyse the electron density and localization in the strong correlation regime. The method is applied to two well-known superconductors. Electron localization features along the electron–phonon coupling directions and hydrogen cluster formations are observed for different solids. However, in both cases we see that the overall localization channels are not affected by the onset of superconductivity, explaining the ability of DFT localization channels to characterize the superconducting ones.</p>","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"254 ","pages":" 598-611"},"PeriodicalIF":3.4,"publicationDate":"2024-08-30","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142102305","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}
Abdulrahman 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 C. Lurshay, Stefan Lutz, E. Neil G. Marsh, Alexander McKenzie, Ben Orton, Joelle N. Pelletier, Agata Raczyńska, Lubomír Rulíšek, Peter Stockinger, Per-Olof Syrén, Nicholas Turner, Francesca Valetti, Marc Van der Kamp and Lu Shin Wong
{"title":"Biocatalysis for industry, medicine and the circular economy: general discussion","authors":"Abdulrahman 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 C. Lurshay, Stefan Lutz, E. Neil G. Marsh, Alexander McKenzie, Ben Orton, Joelle N. Pelletier, Agata Raczyńska, Lubomír Rulíšek, Peter Stockinger, Per-Olof Syrén, Nicholas Turner, Francesca Valetti, Marc Van der Kamp and Lu Shin Wong","doi":"10.1039/D4FD90025A","DOIUrl":"10.1039/D4FD90025A","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"252 ","pages":" 480-506"},"PeriodicalIF":3.4,"publicationDate":"2024-08-27","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142071387","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}
Carlos 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. Neil G. Marsh, Alexander McKenzie, Vicent Moliner, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Aditya Gopalakrishna Rao, Guto G. Rhys, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Katarzyna Szleper, Sean Adeoti Thompson, Nicholas Turner, Marc Van der Kamp, Guangcai Xu and Cathleen Zeymer
{"title":"Artificial, biomimetic and hybrid enzymes: general discussion","authors":"Carlos 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. Neil G. Marsh, Alexander McKenzie, Vicent Moliner, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Aditya Gopalakrishna Rao, Guto G. Rhys, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Katarzyna Szleper, Sean Adeoti Thompson, Nicholas Turner, Marc Van der Kamp, Guangcai Xu and Cathleen Zeymer","doi":"10.1039/D4FD90024C","DOIUrl":"10.1039/D4FD90024C","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"252 ","pages":" 354-386"},"PeriodicalIF":3.4,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142034565","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}
Carlos 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 McKenzie, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Nicholas Turner, Francesca Valetti, Marc Van der Kamp, Mikael Widersten and Cathleen Zeymer
{"title":"Enzyme evolution, engineering and design: mechanism and dynamics: general discussion","authors":"Carlos 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 McKenzie, Adrian Mulholland, Sílvia Osuna, Joelle N. Pelletier, Agata Raczyńska, Gerard Roelfes, Lubomír Rulíšek, Peter Stockinger, Nicholas Turner, Francesca Valetti, Marc Van der Kamp, Mikael Widersten and Cathleen Zeymer","doi":"10.1039/D4FD90022G","DOIUrl":"10.1039/D4FD90022G","url":null,"abstract":"","PeriodicalId":49075,"journal":{"name":"Faraday Discussions","volume":"252 ","pages":" 127-156"},"PeriodicalIF":3.4,"publicationDate":"2024-08-23","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"142034579","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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