{"title":"Hybrid QM/classical models: Methodological advances and new applications","authors":"F. Lipparini, B. Mennucci","doi":"10.1063/5.0064075","DOIUrl":"https://doi.org/10.1063/5.0064075","url":null,"abstract":"","PeriodicalId":72559,"journal":{"name":"Chemical physics reviews","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"48031457","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Fundamentals and mechanics of polyelectrolyte gels: Thermodynamics, swelling, scattering, and elasticity","authors":"K. Wilcox, Susan K. Kozawa, S. Morozova","doi":"10.1063/5.0048152","DOIUrl":"https://doi.org/10.1063/5.0048152","url":null,"abstract":"","PeriodicalId":72559,"journal":{"name":"Chemical physics reviews","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"49627877","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Publisher's Note: “Strategies for improving performance, lifetime, and stability in light-emitting diodes using liquid medium” [Chem. Phys. Rev. 2, 041302 (2021)]","authors":"Sadra Sadeghi, G. Eren, S. Nizamoglu","doi":"10.1063/5.0076245","DOIUrl":"https://doi.org/10.1063/5.0076245","url":null,"abstract":"","PeriodicalId":72559,"journal":{"name":"Chemical physics reviews","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"46822818","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Sample formulations for dissolution dynamic nuclear polarization","authors":"Théo El Daraï, S. Jannin","doi":"10.1063/5.0047899","DOIUrl":"https://doi.org/10.1063/5.0047899","url":null,"abstract":"","PeriodicalId":72559,"journal":{"name":"Chemical physics reviews","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"45770417","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
{"title":"Strategies for improving performance, lifetime, and stability in light-emitting diodes using liquid medium","authors":"Sadra Sadeghi, G. Eren, S. Nizamoglu","doi":"10.1063/5.0058992","DOIUrl":"https://doi.org/10.1063/5.0058992","url":null,"abstract":"","PeriodicalId":72559,"journal":{"name":"Chemical physics reviews","volume":"1 1","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-12-01","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"42321049","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Hudson A. Bicalho, Victor Quezada-Novoa, Ashlee J. Howarth
Reactive oxygen species (ROS) are highly reactive molecules derived from oxygen, which are naturally generated and play essential roles in biological processes. At the same time, ROS are the basis of advanced oxidation processes (AOPs), which can be used for multiple applications of industrial interest, including water treatment and organic synthesis. Additionally, anti-cancer therapies that involve the targeted production of ROS in cancerous cells have shown promising results in vitro and in vivo by promoting oxidative stress and, hence, cell death. However, up to this day, the development of catalysts and systems that are, at the same time, easily synthesized, low-cost, nontoxic, and highly effective remains a challenge. With that in mind, metal–organic frameworks (MOFs), a relatively new class of coordination polymers, may display all these characteristics and many others, including tunable structure, extensive porosity, and high surface areas. Because of that, the design and synthesis of MOFs and MOF-based materials for the generation of ROS has garnered attention in recent years. In this review, we summarize recent advances in the development and use of MOFs or MOF-based materials as catalysts in AOPs and biological systems through the generation of ROS, shining light on promising results and future research directions.
{"title":"Metal–organic frameworks for the generation of reactive oxygen species","authors":"Hudson A. Bicalho, Victor Quezada-Novoa, Ashlee J. Howarth","doi":"10.1063/5.0060141","DOIUrl":"https://doi.org/10.1063/5.0060141","url":null,"abstract":"Reactive oxygen species (ROS) are highly reactive molecules derived from oxygen, which are naturally generated and play essential roles in biological processes. At the same time, ROS are the basis of advanced oxidation processes (AOPs), which can be used for multiple applications of industrial interest, including water treatment and organic synthesis. Additionally, anti-cancer therapies that involve the targeted production of ROS in cancerous cells have shown promising results in vitro and in vivo by promoting oxidative stress and, hence, cell death. However, up to this day, the development of catalysts and systems that are, at the same time, easily synthesized, low-cost, nontoxic, and highly effective remains a challenge. With that in mind, metal–organic frameworks (MOFs), a relatively new class of coordination polymers, may display all these characteristics and many others, including tunable structure, extensive porosity, and high surface areas. Because of that, the design and synthesis of MOFs and MOF-based materials for the generation of ROS has garnered attention in recent years. In this review, we summarize recent advances in the development and use of MOFs or MOF-based materials as catalysts in AOPs and biological systems through the generation of ROS, shining light on promising results and future research directions.","PeriodicalId":72559,"journal":{"name":"Chemical physics reviews","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-10-04","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"44863040","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
Pub Date : 2021-09-21DOI: 10.33774/chemrxiv-2021-ql3b7-v2
Arundhati Deshmukh, Niklas Geue, N. Bradbury, T. Atallah, Chern Chuang, Monica Pengshung, Jianshu Cao, Ellen M. Sletten, D. Neuhauser, Justin R. Caram
Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha’s model for 1-dimensional systems, positive or negative excitonic couplings lead to blue or red shifted optical spectra with respect to the monomers, labelled H-and J-aggregates respectively. The overall excitonic couplings in higher dimensional systems are much more complicated and cannot be simply classified from their spectral shifts alone. Here, we provide a unified classification for extended 2D aggregates using temperature dependent peak shifts, thermal broadening and quantum yields. We discuss the examples of six 2D aggregates with J-like absorption spectra but quite drastic changes quantum yields and superradiance. We find the origin of the differences is, in fact, a different excitonic band structure where the bright state is lower energy than the monomer but still away from the band edge. We call this an ‘I-aggregate’. Our results provide a description of the complex excitonic behaviors that cannot be explained solely on Kasha’s model. Further, such properties can be tuned with the packing geometries within the aggregates providing supramolecular pathways for controlling them. This will allow for precise optimizations of aggregate properties in their applications across the areas of optoelectronics, photonics, excitonic energy transfer, and shortwave infrared technologies.
{"title":"Bridging the Gap between H- and J-Aggregates: Classification and Supramolecular Tunability for Excitonic Band Structures in 2-Dimensional Molecular Aggregates","authors":"Arundhati Deshmukh, Niklas Geue, N. Bradbury, T. Atallah, Chern Chuang, Monica Pengshung, Jianshu Cao, Ellen M. Sletten, D. Neuhauser, Justin R. Caram","doi":"10.33774/chemrxiv-2021-ql3b7-v2","DOIUrl":"https://doi.org/10.33774/chemrxiv-2021-ql3b7-v2","url":null,"abstract":"Molecular aggregates with long-range excitonic couplings have drastically different photophysical properties compared to their monomer counterparts. From Kasha’s model for 1-dimensional systems, positive or negative excitonic couplings lead to blue or red shifted optical spectra with respect to the monomers, labelled H-and J-aggregates respectively. The overall excitonic couplings in higher dimensional systems are much more complicated and cannot be simply classified from their spectral shifts alone. Here, we provide a unified classification for extended 2D aggregates using temperature dependent peak shifts, thermal broadening and quantum yields. We discuss the examples of six 2D aggregates with J-like absorption spectra but quite drastic changes quantum yields and superradiance. We find the origin of the differences is, in fact, a different excitonic band structure where the bright state is lower energy than the monomer but still away from the band edge. We call this an ‘I-aggregate’. Our results provide a description of the complex excitonic behaviors that cannot be explained solely on Kasha’s model. Further, such properties can be tuned with the packing geometries within the aggregates providing supramolecular pathways for controlling them. This will allow for precise optimizations of aggregate properties in their applications across the areas of optoelectronics, photonics, excitonic energy transfer, and shortwave infrared technologies.","PeriodicalId":72559,"journal":{"name":"Chemical physics reviews","volume":" ","pages":""},"PeriodicalIF":0.0,"publicationDate":"2021-09-21","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":null,"resultStr":null,"platform":"Semanticscholar","paperid":"47334321","PeriodicalName":null,"FirstCategoryId":null,"ListUrlMain":null,"RegionNum":0,"RegionCategory":"","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":"","EPubDate":null,"PubModel":null,"JCR":null,"JCRName":null,"Score":null,"Total":0}
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