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ACS Editors’ Choice: Mercury Poisoning, Machine Learning, PAINS Alerts, and More!

This week: Mercury poisoning, machine learning, PAINS alerts — and more!

Each and every day, ACS grants free access to a new peer-reviewed research article from one of the Society’s journals. These articles are specially chosen by a team of scientific editors of ACS journals from around the world to highlight the transformative power of chemistry. Access to these articles will remain open to all as a public service.

Check out this week’s picks!
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Machine Learning Adaptive Basis Sets for Efficient Large Scale Density Functional Theory Simulation

J. Chem. Theory Comput., Article ASAP
DOI: 10.1021/acs.jctc.8b00378
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A Convergent Continuous Multistep Process for the Preparation of C4-Oxime-Substituted Thiazoles

Org. Process Res. Dev., Article ASAP
DOI: 10.1021/acs.oprd.8b00095
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Investigating the Behavior of Published PAINS Alerts Using a Pharmaceutical Company Data Set

ACS Med. Chem. Lett., Article ASAP
DOI: 10.1021/acsmedchemlett.8b00097
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When Applying the Mercury Poisoning Test to Palladacycle-Catalyzed Reactions, One Should Not Consider the Common Misconception of Mercury(0) Selectivity

Organometallics, Article ASAP
DOI: 10.1021/acs.organomet.8b00363
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Thermochemical CO2 Hydrogenation to Single Carbon Products: Scientific and Technological Challenges

ACS Energy Lett., 2018, 3, pp 1938–1966
DOI: 10.1021/acsenergylett.8b00740
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Unprecedented Deep-Red Ce3+ Luminescence of the Nitridolithosilicates Li38.7RE3.3Ca5.7[Li2Si30N59]O2F (RE = La, Ce, Y)

Chem. Mater., Article ASAP
DOI: 10.1021/acs.chemmater.8b02604
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