1 citations · 1 across the 2 of their papers we have counts for
4 papers
Density-dependent sodium-storage mechanisms in hard carbon materials
Alexis Front, Tapio Ala-Nissila, Miguel A. Caro
Understanding the sodium-storage mechanism in hard carbon (HC) anodes is crucial for advancing sodium-ion battery (SIB) technology. However, the intrinsic complexity of HC microstr…
On-the-fly reparametrization of pairwise dispersion interactions for accurate and efficient molecular dynamics: Phase diagram of white phosphorus
Heikki Muhli, Tapio Ala-Nissila, Miguel A. Caro
Accurate estimation of the contribution from dispersion interactions to the total energy is important for many molecular systems and low-dimensional solids. In this work we demonst…
Density dependence of thermal conductivity in nanoporous and amorphous carbon with machine-learned molecular dynamics
Yanzhou Wang, Zheyong Fan, Ping Qian +2
Disordered forms of carbon are an important class of materials for applications such as thermal management. However, a comprehensive theoretical understanding of the structural dep…
Atom-wise formulation of the many-body dispersion problem for linear-scaling van der Waals corrections
Heikki Muhli, Tapio Ala-Nissila, Miguel A. Caro
A common approach to modeling dispersion interactions and overcoming the inaccurate description of long-range correlation effects in electronic structure calculations is the use of…