From the 1 of 28 linked papers with an AI index.
29.3k citations · 39k across the 28 of their papers we have counts for
28 papers
Elastic properties of fluid mercury across the metal-nonmetal transition: Ab initio simulation study
T. Bryk, O. Bakai, A. P. Seitsonen
We report an ab initio molecular dynamics study of fluid mercury at temperature 1750 K in the range of densities 7-13.5 g/cm. Along this isothermal line we performed an analysi…
Unconventional band structure via combined molecular orbital and lattice symmetries in a surface-confined metallated graphdiyne sheet
Ignacio Piquero-Zulaica, Wenqi Hu, Ari Paavo Seitsonen +13
Graphyne (GY) and graphdiyne (GDY)-based materials represent an intriguing class of two-dimensional (2D) carbon-rich networks with tunable structures and properties surpassing thos…
The Winner Takes It All: Carbon Supersedes Hexagonal Boron Nitride with Graphene on Transition Metals at High Temperatures
Adrian Hemmi, Ari Paavo Seitsonen, Thomas Greber +1
The production of high-quality hexagonal boron nitride (h-BN) is essential for the ultimate performance of two-dimensional (2D) materials-based devices, since it is the key 2D enca…
Temperature induced change of conformation of Sc2TbN@C80 on h-BN/Ni(111)
R. Stania, A. P. Seitsonen, H. Y. Jung +5
The conformation of molecules on surfaces is decisive for their functionality. For the case of the endofullerene paramagnet Sc2TbN@C80 the conformation is linked to an electric and…
Structural and dynamic features of liquid Si under high pressure above the melting line minimum
T. Demchuk, T. Bryk, A. P. Seitsonen
We report an {\it ab initio} simulation study of changes in structural and dynamic properties of liquid Si at 7 pressures ranging from 10.2 GPa to 24.3 GPa along the isothermal lin…
Velocity autocorrelations across the molecular-atomic fluid transformation in hydrogen under pressure
G. Ruocco, T. Bryk, C. Pierleoni +1
Non-monotonous changes in velocity autocorrelations across the transformation from molecular to atomic fluid in hydrogen under pressure are studied by ab initio molecular dynamics…