Check out my 'News & Views' on this exciting work, now out by invitation in Nature Chemistry @natchem.nature.com and available to read at rdcu.be/eJitR and www.nature.com/articles/s41...
nature.com
Icing a three-layer cake for predictive modelling of adsorption - Nature Chemistry
Accurately predicting the adsorption of small molecules is a long-standing challenge in surface chemistry. Now, an automated simulation protocol, combining theory at different levels, has been demonstrated to accurately and efficiently recover binding enthalpies of a diverse set of small adsorbates on ionic surfaces.
@andrewrosen.bsky.socialCongrats to @benshi.bsky.social on this new work now out in Nature Chemistry! Beyond-DFT results without breaking the bank. 💪
www.nature.com/articles/s41...
nature.com
An accurate and efficient framework for modelling the surface chemistry of ionic materials - Nature Chemistry
Simulating molecular adsorption on surfaces presents considerable challenges, as computational methods typically suffer from either insufficient accuracy or prohibitive computational costs. Now, with ...