117 citations · 766 across the 37 of their papers we have counts for
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Comparison of alpha- and beta- tin for lithium, sodium, and magnesium storage: an ab initio study including phonon contributions
Fleur Legrain, Oleksandr I. Malyi, Clas Persson +1
We present a comparative ab initio study of Li, Na, and Mg storage in tin, including phononic effects and phase competition between alpha and beta Sn. Mg doping at low concentratio…
Anisotropic contribution to the van der Waals and the Casimir-Polder energies for CO and CH molecules near surfaces and thin films
Priyadarshini Thiyam, Prachi Parashar, K. V. Shajesh +7
In order to understand why carbon dioxide (CO) and methane (CH) molecules interact differently with surfaces, we investigate the Casimir-Polder energy of a linearly polariz…
Evaluation of Phosphorene as Anode Material for Na-ion Batteries from First Principles
Vadym V. Kulish, Oleksandr I. Malyi, Clas Persson +1
We systematically evaluate the prospects of a novel 2D nanomaterial, phosphorene, as anode for Na-ion batteries. Using first-principles calculations, we determine the Na adsorption…