[{"month":"07","article_type":"review","date_published":"2021-07-07T00:00:00Z","publisher":"American Chemical Society","scopus_import":"1","language":[{"iso":"eng"}],"date_created":"2021-07-20T11:18:37Z","day":"07","type":"journal_article","intvolume":"       121","status":"public","issue":"16","publication":"Chemical Reviews","page":"9816-9872","doi":"10.1021/acs.chemrev.1c00107","year":"2021","external_id":{"arxiv":["2102.06321"]},"title":"Combining machine learning and computational chemistry for predictive insights into chemical systems","main_file_link":[{"url":"https://doi.org/10.1021/acs.chemrev.1c00107","open_access":"1"}],"publication_status":"published","citation":{"ieee":"J. A. Keith <i>et al.</i>, “Combining machine learning and computational chemistry for predictive insights into chemical systems,” <i>Chemical Reviews</i>, vol. 121, no. 16. American Chemical Society, pp. 9816–9872, 2021.","apa":"Keith, J. A., Valentin Vassilev-Galindo, V., Cheng, B., Chmiela, S., Gastegger, M., Müller, K.-R., &#38; Tkatchenko, A. (2021). Combining machine learning and computational chemistry for predictive insights into chemical systems. <i>Chemical Reviews</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.chemrev.1c00107\">https://doi.org/10.1021/acs.chemrev.1c00107</a>","chicago":"Keith, John A., Valentin Valentin Vassilev-Galindo, Bingqing Cheng, Stefan Chmiela, Michael Gastegger, Klaus-Robert Müller, and Alexandre Tkatchenko. “Combining Machine Learning and Computational Chemistry for Predictive Insights into Chemical Systems.” <i>Chemical Reviews</i>. American Chemical Society, 2021. <a href=\"https://doi.org/10.1021/acs.chemrev.1c00107\">https://doi.org/10.1021/acs.chemrev.1c00107</a>.","mla":"Keith, John A., et al. “Combining Machine Learning and Computational Chemistry for Predictive Insights into Chemical Systems.” <i>Chemical Reviews</i>, vol. 121, no. 16, American Chemical Society, 2021, pp. 9816–72, doi:<a href=\"https://doi.org/10.1021/acs.chemrev.1c00107\">10.1021/acs.chemrev.1c00107</a>.","ama":"Keith JA, Valentin Vassilev-Galindo V, Cheng B, et al. Combining machine learning and computational chemistry for predictive insights into chemical systems. <i>Chemical Reviews</i>. 2021;121(16):9816-9872. doi:<a href=\"https://doi.org/10.1021/acs.chemrev.1c00107\">10.1021/acs.chemrev.1c00107</a>","ista":"Keith JA, Valentin Vassilev-Galindo V, Cheng B, Chmiela S, Gastegger M, Müller K-R, Tkatchenko A. 2021. Combining machine learning and computational chemistry for predictive insights into chemical systems. Chemical Reviews. 121(16), 9816–9872.","short":"J.A. Keith, V. Valentin Vassilev-Galindo, B. Cheng, S. Chmiela, M. Gastegger, K.-R. Müller, A. Tkatchenko, Chemical Reviews 121 (2021) 9816–9872."},"abstract":[{"lang":"eng","text":"Machine learning models are poised to make a transformative impact on chemical sciences by dramatically accelerating computational algorithms and amplifying insights available from computational chemistry methods. However, achieving this requires a confluence and coaction of expertise in computer science and physical sciences. This review is written for new and experienced researchers working at the intersection of both fields. We first provide concise tutorials of computational chemistry and machine learning methods, showing how insights involving both can be achieved. We then follow with a critical review of noteworthy applications that demonstrate how computational chemistry and machine learning can be used together to provide insightful (and useful) predictions in molecular and materials modeling, retrosyntheses, catalysis, and drug design."}],"author":[{"first_name":"John A.","full_name":"Keith, John A.","last_name":"Keith"},{"last_name":"Valentin Vassilev-Galindo","full_name":"Valentin Vassilev-Galindo, Valentin","first_name":"Valentin"},{"orcid":"0000-0002-3584-9632","last_name":"Cheng","full_name":"Cheng, Bingqing","first_name":"Bingqing","id":"cbe3cda4-d82c-11eb-8dc7-8ff94289fcc9"},{"last_name":"Chmiela","full_name":"Chmiela, Stefan","first_name":"Stefan"},{"full_name":"Gastegger, Michael","last_name":"Gastegger","first_name":"Michael"},{"first_name":"Klaus-Robert","last_name":"Müller","full_name":"Müller, Klaus-Robert"},{"first_name":"Alexandre","last_name":"Tkatchenko","full_name":"Tkatchenko, Alexandre"}],"arxiv":1,"date_updated":"2023-05-08T11:31:03Z","oa":1,"volume":121,"article_processing_charge":"No","_id":"9698","extern":"1","publication_identifier":{"eissn":["1520-6890"],"issn":["0009-2665"]},"user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","quality_controlled":"1","oa_version":"Published Version"},{"ddc":["540"],"isi":1,"title":"Lithium-oxygen batteries and related systems: Potential, status, and future","external_id":{"pmid":["32134255"],"isi":["000555413600008"]},"doi":"10.1021/acs.chemrev.9b00609","year":"2020","quality_controlled":"1","oa_version":"Submitted Version","acknowledgement":"S.A.F. is indebted to the European Research Council (ERC) under the European Union’s\r\nHorizon 2020 research and innovation programme (grant agreement No 636069).","user_id":"c635000d-4b10-11ee-a964-aac5a93f6ac1","publication_identifier":{"issn":["0009-2665"],"eissn":["1520-6890"]},"_id":"7985","pmid":1,"article_processing_charge":"No","date_updated":"2023-09-05T12:04:28Z","volume":120,"oa":1,"author":[{"full_name":"Kwak, WJ","last_name":"Kwak","first_name":"WJ"},{"first_name":"D","last_name":"Sharon","full_name":"Sharon, D"},{"first_name":"C","last_name":"Xia","full_name":"Xia, C"},{"first_name":"H","full_name":"Kim, H","last_name":"Kim"},{"last_name":"Johnson","full_name":"Johnson, LR","first_name":"LR"},{"first_name":"PG","last_name":"Bruce","full_name":"Bruce, PG"},{"first_name":"LF","last_name":"Nazar","full_name":"Nazar, LF"},{"last_name":"Sun","full_name":"Sun, YK","first_name":"YK"},{"first_name":"AA","last_name":"Frimer","full_name":"Frimer, AA"},{"first_name":"M","full_name":"Noked, M","last_name":"Noked"},{"last_name":"Freunberger","full_name":"Freunberger, Stefan Alexander","orcid":"0000-0003-2902-5319","first_name":"Stefan Alexander","id":"A8CA28E6-CE23-11E9-AD2D-EC27E6697425"},{"full_name":"Aurbach, D","last_name":"Aurbach","first_name":"D"}],"abstract":[{"text":"The goal of limiting global warming to 1.5 °C requires a drastic reduction in CO2 emissions across many sectors of the world economy. Batteries are vital to this endeavor, whether used in electric vehicles, to store renewable electricity, or in aviation. Present lithium-ion technologies are preparing the public for this inevitable change, but their maximum theoretical specific capacity presents a limitation. Their high cost is another concern for commercial viability. Metal–air batteries have the highest theoretical energy density of all possible secondary battery technologies and could yield step changes in energy storage, if their practical difficulties could be overcome. The scope of this review is to provide an objective, comprehensive, and authoritative assessment of the intensive work invested in nonaqueous rechargeable metal–air batteries over the past few years, which identified the key problems and guides directions to solve them. We focus primarily on the challenges and outlook for Li–O2 cells but include Na–O2, K–O2, and Mg–O2 cells for comparison. Our review highlights the interdisciplinary nature of this field that involves a combination of materials chemistry, electrochemistry, computation, microscopy, spectroscopy, and surface science. The mechanisms of O2 reduction and evolution are considered in the light of recent findings, along with developments in positive and negative electrodes, electrolytes, electrocatalysis on surfaces and in solution, and the degradative effect of singlet oxygen, which is typically formed in Li–O2 cells.","lang":"eng"}],"citation":{"ieee":"W. Kwak <i>et al.</i>, “Lithium-oxygen batteries and related systems: Potential, status, and future,” <i>Chemical Reviews</i>, vol. 120, no. 14. American Chemical Society, pp. 6626–6683, 2020.","apa":"Kwak, W., Sharon, D., Xia, C., Kim, H., Johnson, L., Bruce, P., … Aurbach, D. (2020). Lithium-oxygen batteries and related systems: Potential, status, and future. <i>Chemical Reviews</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.chemrev.9b00609\">https://doi.org/10.1021/acs.chemrev.9b00609</a>","chicago":"Kwak, WJ, D Sharon, C Xia, H Kim, LR Johnson, PG Bruce, LF Nazar, et al. “Lithium-Oxygen Batteries and Related Systems: Potential, Status, and Future.” <i>Chemical Reviews</i>. American Chemical Society, 2020. <a href=\"https://doi.org/10.1021/acs.chemrev.9b00609\">https://doi.org/10.1021/acs.chemrev.9b00609</a>.","mla":"Kwak, WJ, et al. “Lithium-Oxygen Batteries and Related Systems: Potential, Status, and Future.” <i>Chemical Reviews</i>, vol. 120, no. 14, American Chemical Society, 2020, pp. 6626–83, doi:<a href=\"https://doi.org/10.1021/acs.chemrev.9b00609\">10.1021/acs.chemrev.9b00609</a>.","ama":"Kwak W, Sharon D, Xia C, et al. Lithium-oxygen batteries and related systems: Potential, status, and future. <i>Chemical Reviews</i>. 2020;120(14):6626-6683. doi:<a href=\"https://doi.org/10.1021/acs.chemrev.9b00609\">10.1021/acs.chemrev.9b00609</a>","ista":"Kwak W, Sharon D, Xia C, Kim H, Johnson L, Bruce P, Nazar L, Sun Y, Frimer A, Noked M, Freunberger SA, Aurbach D. 2020. Lithium-oxygen batteries and related systems: Potential, status, and future. Chemical Reviews. 120(14), 6626–6683.","short":"W. Kwak, D. Sharon, C. Xia, H. Kim, L. Johnson, P. Bruce, L. Nazar, Y. Sun, A. Frimer, M. Noked, S.A. Freunberger, D. Aurbach, Chemical Reviews 120 (2020) 6626–6683."},"publication_status":"published","file":[{"file_id":"8060","creator":"sfreunbe","relation":"main_file","content_type":"application/pdf","access_level":"open_access","date_updated":"2020-07-14T12:48:06Z","checksum":"1a683353d46c5841c8bb2ee0a56ac7be","date_created":"2020-06-29T16:36:01Z","file_size":8525678,"file_name":"ChemRev_final.pdf"}],"date_created":"2020-06-19T08:42:47Z","department":[{"_id":"StFr"}],"has_accepted_license":"1","language":[{"iso":"eng"}],"scopus_import":"1","publisher":"American Chemical Society","date_published":"2020-03-05T00:00:00Z","article_type":"review","month":"03","page":"6626-6683","file_date_updated":"2020-07-14T12:48:06Z","publication":"Chemical Reviews","issue":"14","status":"public","intvolume":"       120","type":"journal_article","day":"05"},{"doi":"10.1021/acs.chemrev.7b00183","year":"2017","external_id":{"pmid":["28570059"]},"title":"The Hitchhiker’s Guide to flow chemistry","date_updated":"2023-02-21T10:09:28Z","volume":117,"article_processing_charge":"No","_id":"11961","pmid":1,"publication_identifier":{"eissn":["1520-6890"],"issn":["0009-2665"]},"extern":"1","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","oa_version":"None","quality_controlled":"1","publication_status":"published","citation":{"chicago":"Plutschack, Matthew B., Bartholomäus Pieber, Kerry Gilmore, and Peter H. Seeberger. “The Hitchhiker’s Guide to Flow Chemistry.” <i>Chemical Reviews</i>. American Chemical Society, 2017. <a href=\"https://doi.org/10.1021/acs.chemrev.7b00183\">https://doi.org/10.1021/acs.chemrev.7b00183</a>.","apa":"Plutschack, M. B., Pieber, B., Gilmore, K., &#38; Seeberger, P. H. (2017). The Hitchhiker’s Guide to flow chemistry. <i>Chemical Reviews</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.chemrev.7b00183\">https://doi.org/10.1021/acs.chemrev.7b00183</a>","ieee":"M. B. Plutschack, B. Pieber, K. Gilmore, and P. H. Seeberger, “The Hitchhiker’s Guide to flow chemistry,” <i>Chemical Reviews</i>, vol. 117, no. 18. American Chemical Society, pp. 11796–11893, 2017.","short":"M.B. Plutschack, B. Pieber, K. Gilmore, P.H. Seeberger, Chemical Reviews 117 (2017) 11796–11893.","ista":"Plutschack MB, Pieber B, Gilmore K, Seeberger PH. 2017. The Hitchhiker’s Guide to flow chemistry. Chemical Reviews. 117(18), 11796–11893.","ama":"Plutschack MB, Pieber B, Gilmore K, Seeberger PH. The Hitchhiker’s Guide to flow chemistry. <i>Chemical Reviews</i>. 2017;117(18):11796-11893. doi:<a href=\"https://doi.org/10.1021/acs.chemrev.7b00183\">10.1021/acs.chemrev.7b00183</a>","mla":"Plutschack, Matthew B., et al. “The Hitchhiker’s Guide to Flow Chemistry.” <i>Chemical Reviews</i>, vol. 117, no. 18, American Chemical Society, 2017, pp. 11796–893, doi:<a href=\"https://doi.org/10.1021/acs.chemrev.7b00183\">10.1021/acs.chemrev.7b00183</a>."},"abstract":[{"text":"Flow chemistry involves the use of channels or tubing to conduct a reaction in a continuous stream rather than in a flask. Flow equipment provides chemists with unique control over reaction parameters enhancing reactivity or in some cases enabling new reactions. This relatively young technology has received a remarkable amount of attention in the past decade with many reports on what can be done in flow. Until recently, however, the question, “Should we do this in flow?” has merely been an afterthought. This review introduces readers to the basic principles and fundamentals of flow chemistry and critically discusses recent flow chemistry accounts.","lang":"eng"}],"author":[{"full_name":"Plutschack, Matthew B.","last_name":"Plutschack","first_name":"Matthew B."},{"id":"93e5e5b2-0da6-11ed-8a41-af589a024726","first_name":"Bartholomäus","full_name":"Pieber, Bartholomäus","last_name":"Pieber","orcid":"0000-0001-8689-388X"},{"full_name":"Gilmore, Kerry","last_name":"Gilmore","first_name":"Kerry"},{"last_name":"Seeberger","full_name":"Seeberger, Peter H.","first_name":"Peter H."}],"date_created":"2022-08-24T11:07:46Z","month":"06","date_published":"2017-06-01T00:00:00Z","article_type":"original","publisher":"American Chemical Society","scopus_import":"1","language":[{"iso":"eng"}],"issue":"18","publication":"Chemical Reviews","page":"11796-11893","day":"01","type":"journal_article","intvolume":"       117","status":"public"},{"quality_controlled":"1","oa_version":"None","acknowledgement":"C.C. and K.M.R. gratefully acknowledge support from Science Foundation Ireland (SFI) under the Principal Investigator Program under Contract No. 11PI-1148. This work was conducted under the framework of the Irish Government’s Programme for Research in Third Level Institutions Cycle 5, National Development Plan 2007−2013 with the assistance of the European Regional Development Fund. A.S. gratefully acknowledges Director’s Postdoctoral Fellowship support from the Los Alamos National Laboratory. M.I., O.D., and A.C. gratefully acknowledge support from the European Regional Development Funds and the Spanish MINECO Project BOOSTER (ENE2013-46624-C4-3-R). M.I. and O.D. thank AGAUR for their Beatriu de Pinós postdoctoral grant (2013 BP-A00344) and Ph.D. grant (2015 FI-B00810, 2016 FI-B100067), respectively.","user_id":"2DF688A6-F248-11E8-B48F-1D18A9856A87","extern":"1","publication_identifier":{"issn":["0009-2665"],"eissn":["1520-6890"]},"_id":"373","pmid":1,"article_processing_charge":"No","volume":117,"publist_id":"7456","date_updated":"2024-03-05T12:17:59Z","author":[{"last_name":"Coughlan","full_name":"Coughlan, Claudia","first_name":"Claudia"},{"id":"43C61214-F248-11E8-B48F-1D18A9856A87","orcid":"0000-0001-5013-2843","full_name":"Ibanez Sabate, Maria","last_name":"Ibanez Sabate","first_name":"Maria"},{"full_name":"Dobrozhan, Oleksandr","last_name":"Dobrozhan","first_name":"Oleksandr"},{"first_name":"Ajay","full_name":"Singh, Ajay","last_name":"Singh"},{"full_name":"Cabot, Andreu","last_name":"Cabot","first_name":"Andreu"},{"full_name":"Ryan, Kevin","last_name":"Ryan","first_name":"Kevin"}],"abstract":[{"text":"This review captures the synthesis, assembly, properties, and applications of copper chalcogenide NCs, which have achieved significant research interest in the last decade due to their compositional and structural versatility. The outstanding functional properties of these materials stems from the relationship between their band structure and defect concentration, including charge carrier concentration and electronic conductivity character, which consequently affects their optoelectronic, optical, and plasmonic properties. This, combined with several metastable crystal phases and stoichiometries and the low energy of formation of defects, makes the reproducible synthesis of these materials, with tunable parameters, remarkable. Further to this, the review captures the progress of the hierarchical assembly of these NCs, which bridges the link between their discrete and collective properties. Their ubiquitous application set has cross-cut energy conversion (photovoltaics, photocatalysis, thermoelectrics), energy storage (lithium-ion batteries, hydrogen generation), emissive materials (plasmonics, LEDs, biolabelling), sensors (electrochemical, biochemical), biomedical devices (magnetic resonance imaging, X-ray computer tomography), and medical therapies (photochemothermal therapies, immunotherapy, radiotherapy, and drug delivery). The confluence of advances in the synthesis, assembly, and application of these NCs in the past decade has the potential to significantly impact society, both economically and environmentally. ","lang":"eng"}],"citation":{"ista":"Coughlan C, Ibáñez M, Dobrozhan O, Singh A, Cabot A, Ryan K. 2017. Compound copper chalcogenide nanocrystals. Chemical Reviews. 117(9), 5865–6109.","short":"C. Coughlan, M. Ibáñez, O. Dobrozhan, A. Singh, A. Cabot, K. Ryan, Chemical Reviews 117 (2017) 5865–6109.","ama":"Coughlan C, Ibáñez M, Dobrozhan O, Singh A, Cabot A, Ryan K. Compound copper chalcogenide nanocrystals. <i>Chemical Reviews</i>. 2017;117(9):5865-6109. doi:<a href=\"https://doi.org/10.1021/acs.chemrev.6b00376\">10.1021/acs.chemrev.6b00376</a>","mla":"Coughlan, Claudia, et al. “Compound Copper Chalcogenide Nanocrystals.” <i>Chemical Reviews</i>, vol. 117, no. 9, American Chemical Society, 2017, pp. 5865–6109, doi:<a href=\"https://doi.org/10.1021/acs.chemrev.6b00376\">10.1021/acs.chemrev.6b00376</a>.","chicago":"Coughlan, Claudia, Maria Ibáñez, Oleksandr Dobrozhan, Ajay Singh, Andreu Cabot, and Kevin Ryan. “Compound Copper Chalcogenide Nanocrystals.” <i>Chemical Reviews</i>. American Chemical Society, 2017. <a href=\"https://doi.org/10.1021/acs.chemrev.6b00376\">https://doi.org/10.1021/acs.chemrev.6b00376</a>.","apa":"Coughlan, C., Ibáñez, M., Dobrozhan, O., Singh, A., Cabot, A., &#38; Ryan, K. (2017). Compound copper chalcogenide nanocrystals. <i>Chemical Reviews</i>. American Chemical Society. <a href=\"https://doi.org/10.1021/acs.chemrev.6b00376\">https://doi.org/10.1021/acs.chemrev.6b00376</a>","ieee":"C. Coughlan, M. Ibáñez, O. Dobrozhan, A. Singh, A. Cabot, and K. Ryan, “Compound copper chalcogenide nanocrystals,” <i>Chemical Reviews</i>, vol. 117, no. 9. American Chemical Society, pp. 5865–6109, 2017."},"publication_status":"published","title":"Compound copper chalcogenide nanocrystals","external_id":{"pmid":["28394585"]},"doi":"10.1021/acs.chemrev.6b00376","year":"2017","page":"5865 - 6109","publication":"Chemical Reviews","issue":"9","status":"public","intvolume":"       117","type":"journal_article","day":"10","date_created":"2018-12-11T11:46:06Z","language":[{"iso":"eng"}],"publisher":"American Chemical Society","date_published":"2017-04-10T00:00:00Z","article_type":"review","month":"04"}]