ChemistryWorld: Rebooted chemical safety database now hosted by CAS

ChemistryWorld: Rebooted chemical safety database now hosted by CAS. “A crowdsourced database of hazardous chemical reactions has become more accessible and scalable thanks to backing from the American Chemical Society’s (ACS) data division, CAS. The freely available Chemical Safety Library (CSL) is intended to improve awareness of potentially hazardous experiments, and was originally developed by the US non-profit Pistoia Alliance in 2017.”

Carnegie Mellon University: Ulissi and Facebook AI create world’s largest catalysis dataset

Carnegie Mellon University: Ulissi and Facebook AI create world’s largest catalysis dataset. “ChemE’s Zack Ulissi and Facebook AI Research (FAIR) have created the Open Catalyst Project, the largest dataset of its kind, to accelerate the discovery of new catalysts for use in renewable energy storage.”

Chemical & Engineering News: Database brings clarity to chemical weapons lists

Chemical & Engineering News: Database brings clarity to chemical weapons lists. “In the fight against chemical weapons, information is power. That’s why researchers are hopeful that a new database of chemical warfare agents, including tables of molecular structures and other key details, will help efforts to clamp down on these monstrous compounds (J. Chem. Inf. Model. 2020, DOI: 10.1021/acs.jcim.0c00896).”

Automatic database creation for materials discovery: Innovation from frustration (Phys .org)

Phys .org: Automatic database creation for materials discovery: Innovation from frustration. “A collaboration between the University of Cambridge and Argonne has developed a technique that generates automatic databases to support specific fields of science using AI and high-performance computing. Searching through reams of scientific literature for bits and bytes of information to support an idea or find the key to solving a specific problem has long been a tedious affair for researchers, even after the dawn of data-driven discovery.”

Google It: Quantum Chemistry Problem Solved (Pacific Northwest National Laboratory)

Pacific Northwest National Laboratory: Google It: Quantum Chemistry Problem Solved. “We are a bit closer to an era where quantum computers will provide answers to questions too difficult for conventional computers, according to new research featured on the cover of the journal Science. A large research team that included Pacific Northwest National Laboratory (PNNL) quantum computing pioneer Nathan Wiebe and colleagues at Google AI Quantum published the proof-of-concept for quantum computing of tough chemistry problems.”

Phys .org: NIST expands database that helps identify unknown compounds in milk

Phys .org: NIST expands database that helps identify unknown compounds in milk. “…researchers at the National Institute of Standards and Technology (NIST) have recently doubled the size of a reference library that includes examples of a certain type of carbohydrate found in milk from humans and several other animals. The expansion of the library will help scientists identify the unknown compounds in their own milk samples. The researchers published their new findings in Analytical Chemistry.”

EurekAlert: Lehigh University awarded state grant to develop coronavirus-killing functional material

EurekAlert: Lehigh University awarded state grant to develop coronavirus-killing functional material. “Lehigh’s project will address the transmission of SARS CoV viruses, including COVID-19, through contact with common surfaces, such as in healthcare settings and in public spaces. The team seeks to ‘chemically functionalize’ these surfaces with a novel polymer coating that will incapacitate the virus and prevent further transmission. The coating, which will disable the outermost ‘lipid or fatty envelope’ of the virus, will have long-lasting effects compared with typical disinfectants and cleaning products that primarily destroy the existing virus but become ineffective after a short time.”

News Medical: New database of 14,000 known macrolactones could support drug discovery and research

News Medical: New database of 14,000 known macrolactones could support drug discovery and research. “Researchers from North Carolina State University and Collaborations Pharmaceuticals have created a free-to-use database of 14,000 known macrolactones – large molecules used in drug development – which contains information about the molecular characteristics, chemical diversity and biological activities of this structural class.”

PubChem Blog: Integration of WIPO’s PATENTSCOPE data with PubChem

PubChem Blog: Integration of WIPO’s PATENTSCOPE data with PubChem. “The World Intellectual Property Organization (WIPO) is an international organization that aims to promote the protection of intellectual property throughout the world. WIPO provided PubChem with more than 16 million chemical structures searchable in its patent database called PATENTSCOPE.”

Wolfram Blog: 15 Ways Wolfram|Alpha Can Help with Your Classes

Wolfram Blog: 15 Ways Wolfram|Alpha Can Help with Your Classes. “Thinking back on those late-night study sessions, I would have saved a lot of time if I had properly used Wolfram|Alpha as a study tool. Because I was a biology major, many of the areas in which I most frequently sought information were related to scientific fields such as chemistry, but Wolfram|Alpha can be a valuable resource in so many more areas. Here are 15 applications of Wolfram|Alpha in topics beyond mathematics. I hope you will find these to be useful both inside and outside the classroom!”

Phys .org: UNT professor’s virtual lab may hold key to preventing undersea oil pipeline leaks

Phys .org: UNT professor’s virtual lab may hold key to preventing undersea oil pipeline leaks. “Complex organic chemistry experiments often take days or weeks to conduct in a laboratory, but not anymore. Oliviero Andreussi has created a virtual organic chemistry laboratory inside a supercomputer to conduct these same experiments in a matter of minutes.”

Phys .org: Can I mix those chemicals? There’s an app for that!

Phys .org: Can I mix those chemicals? There’s an app for that!. “Improperly mixed chemicals cause a shocking number of fires, explosions, and injuries in laboratories, businesses, and homes each year. A new open source computer program called ChemStor developed by engineers at the University of California, Riverside, can prevent these dangerous situations by telling users if it is unsafe to mix certain chemicals.”

News@Northeastern: He’s Training Computers To Find New Molecules With The Machine Learning Algorithms Used By Facebook And Google

News@Northeastern: He’s Training Computers To Find New Molecules With The Machine Learning Algorithms Used By Facebook And Google. “For more than a decade, Facebook and Google algorithms have been learning as much as they can about you. It’s how they refine their systems to deliver the news you read, those puppy videos you love, and the political ads you engage with. These same kinds of algorithms can be used to find billions of molecules and catalyze important chemical reactions that are currently induced with expensive and toxic metals, says Steven A. Lopez, an assistant professor of chemistry and chemical biology at Northeastern.”

Hazardous substances: ECHA to launch first version of new database (ENDS Report)

ENDS Report: Hazardous substances: ECHA to launch first version of new database. “The European Chemicals Agency (ECHA) has set October 2020 as the provisional date for rolling out the first version of a database listing substances of concern in articles or complex products.”

Ars Technica: Scientists unlock the chemical secrets of a 19th-century photography technique

Ars Technica: Scientists unlock the chemical secrets of a 19th-century photography technique. “Mordançage is a photographic process that yields striking black-and-white photographs characterized by ghostly veiling effects. Scientists from George Mason University have recently figured out precisely what is happening chemically during the process, according to a recent paper in Analytical Chemistry.”