There is a new paper on metal doped boron nitride nanoflakes written by a colleague from India and myself. In this paper, we investigate what is the best way to represent the excited states in these systems using various quantitative and visual analysis tools. Check it out: "UV absorption in metal decorated boron nitride flakes: a theoretical analysis of excited states" in Mol. Phys. [free full text].
Boosting Molecular Dynamics with Socket-Based Communication
-
MD simulations can be 10x faster by replacing files with socket
communication. In brief: Our latest publication in the Journal of Physical
Chemistry Letter...
4 days ago
No comments:
Post a Comment