23 citations · 26 across the 8 of their papers we have counts for
3 papers · 1 filter
Eat, Sleep, Code, Repeat: Tips for Early-Career Researchers in Computational Science
Idil Ismail, Shayantan Chaudhuri, Dylan Morgan +5
This article is intended as a guide for new graduate students in the field of computational science. With the increasing influx of students from diverse backgrounds joining the eve…
libMBD: A general-purpose package for scalable quantum many-body dispersion calculations
Jan Hermann, Martin Stöhr, Szabolcs Góger +4
Many-body dispersion (MBD) is a powerful framework to treat van der Waals (vdW) dispersion interactions in density-functional theory and related atomistic modeling methods. Several…
Stability of Single Metal Atoms on Defective and Doped Diamond Surfaces
Shayantan Chaudhuri, Andrew J. Logsdail, Reinhard J. Maurer
Polycrystalline boron-doped diamond (BDD) is widely used as a working electrode material in electrochemistry, and its properties, such as its stability, make it an appealing suppor…