We present the Quantum Accelerator (QuAcc), an open-source workflow library for atomistic simulations with an emphasis on quantum-mechanical calculations. QuAcc provides predefined workflow recipes sp...

Electrides are an unconventional class of materials in which electrons are localized in crystallographic void spaces rather than solely around atomic nuclei, giving rise to appealing properties such a...

Universal Model for Atoms - AI-powered molecular simulation by Meta FAIR

Charge density wave (CDW) phases are unconventional quantum states that often arise in low-dimensional metallic systems and are themselves found alongside other exotic phenomena. Finding such states i...

Maxson and Szilvási use a machine-learned interatomic potential to model supported silver nanoparticles. They show that the idealized nanoparticle shapes commonly invoked in the computational catalys...

I dedicate the following rant to my Lovely Assistant, who can probably recite this by heart now, and Meredith Yayanos who hit boggleface about halfway through an in person version and asked “PLEASE, W...

YouTube video by Alberta Tech

Alt: a black and white cat is typing on a keyboard with the words " i have no idea what i 'm doing " below it

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.

The announcement comes months later than usual, leaving many would-be applicants stranded