38 citations · 38 across the 2 of their papers we have counts for
2 papers
physics.chem-ph2024
Unifying the description of hydrocarbons and hydrogenated carbon materials with a chemically reactive machine learning interatomic potential
Rina Ibragimova, Mikhail S. Kuklin, Tigany Zarrouk +1
We present a general-purpose machine learning (ML) interatomic potential for carbon and hydrogen which is capable of simulating various materials and molecules composed of these el…
cond-mat.mtrl-sci2020★ 38 cited
Electronic Band Structures of Pristine and Chemically Modified Cellulose Allomorphs
Divya Srivastava, Mikhail S. Kuklin, Jouni Ahopelto +1
We have investigated the structural properties, vibrational spectra, and electronic band structures of crystalline cellulose allomorphs and chemically modified cellulose with quant…