@article{9698, abstract = {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 = {Keith, John A. and Valentin Vassilev-Galindo, Valentin and Cheng, Bingqing and Chmiela, Stefan and Gastegger, Michael and Müller, Klaus-Robert and Tkatchenko, Alexandre}, issn = {1520-6890}, journal = {Chemical Reviews}, number = {16}, pages = {9816--9872}, publisher = {American Chemical Society}, title = {{Combining machine learning and computational chemistry for predictive insights into chemical systems}}, doi = {10.1021/acs.chemrev.1c00107}, volume = {121}, year = {2021}, } @article{7985, abstract = {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.}, author = {Kwak, WJ and Sharon, D and Xia, C and Kim, H and Johnson, LR and Bruce, PG and Nazar, LF and Sun, YK and Frimer, AA and Noked, M and Freunberger, Stefan Alexander and Aurbach, D}, issn = {1520-6890}, journal = {Chemical Reviews}, number = {14}, pages = {6626--6683}, publisher = {American Chemical Society}, title = {{Lithium-oxygen batteries and related systems: Potential, status, and future}}, doi = {10.1021/acs.chemrev.9b00609}, volume = {120}, year = {2020}, } @article{11961, abstract = {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.}, author = {Plutschack, Matthew B. and Pieber, Bartholomäus and Gilmore, Kerry and Seeberger, Peter H.}, issn = {1520-6890}, journal = {Chemical Reviews}, number = {18}, pages = {11796--11893}, publisher = {American Chemical Society}, title = {{The Hitchhiker’s Guide to flow chemistry}}, doi = {10.1021/acs.chemrev.7b00183}, volume = {117}, year = {2017}, } @article{373, abstract = {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. }, author = {Coughlan, Claudia and Ibanez Sabate, Maria and Dobrozhan, Oleksandr and Singh, Ajay and Cabot, Andreu and Ryan, Kevin}, issn = {1520-6890}, journal = {Chemical Reviews}, number = {9}, pages = {5865 -- 6109}, publisher = {American Chemical Society}, title = {{Compound copper chalcogenide nanocrystals}}, doi = {10.1021/acs.chemrev.6b00376}, volume = {117}, year = {2017}, }