Choosing good DFT functionals is hard! There's a web of different forms & corrections, and it's often non-obvious how they stick together.
Our guide for non-experts weaves its way through GGAs, mGGAs, hybrids, range-separated hybrids, double hybrids, & dispersion corrections:
Transforming Aryl-Tetrazines into Bioorthogonal Scissors for Systematic Cleavage of trans-Cyclooctenes (Hannes Mikula and co-workers) @MikulaLab@tu_wien#openaccess https://t.co/pWkFyA1lbt
Join us for the Ramabrahmam and Balamani Guthikonda Lecture, hosted by Prof Ged Parkin!
Prof Harry Gray @CaltechCCE will explore the vital role of metal oxos in sustaining life and their influence on essential chemical reactions
Don’t miss it—tomorrow, Havemeyer 209 at 4:30 PM!
What are the roots of idiopathic #osteoporosis?
A study connects this mysterious condition in young people to mutations in the #melatonin receptor 1A, and finds these variants are more common in people of #Ashkenazi Jewish descent. @SKousteni@ColumbiaPHY https://t.co/jTmBplaH3Y
Chemists at Hokkaido University have experimentally confirmed the existence of a single-electron carbon-carbon bond for the first time: https://t.co/ATis6HSzIo .
still forever laughing at
". A compromise was reached with the LANL2DZD97DEP31G-OSX10-WD40-6-3211111G(dp)* ^ * basis set [...] it was necessary to model uranium as a really big chromium atom."
Authors @jasonbreves and @ThomasT1356237 are bringing you this week's first #ArticleinPress! Salinity and prolactin regulate anoctamin 1 in the model teleost, Fundulus heteroclitus (Jason Breves et al.):
https://t.co/mU7n1LKo6E
Check it out! RIBBiTR is looking for exciting new projects to fund through our Pilot & Exploratory Projects (PEPs) program. Submission deadline is Oct 1st. Explore the full details and clickable pdf at https://t.co/jYIAnL9E5D
In this account, Peter Schultz describes some major themes and projects from his group and career at the interface of chemistry and biology. What legendary science and scientists with much more ahead! I'm grateful to have been among his PhD students. https://t.co/EJs8O3l6oc