117 citations · 1.1k across the 40 of their papers we have counts for
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A First-Principles Comparative Study of Lithium, Sodium, and Magnesium Storage in Pure and Gallium-Doped Germanium: Competition between Interstitial and Substitutional Sites
Fleur Legrain, Sergei Manzhos
Thermodynamics and kinetics of Li, Na, and Mg storage in Ge is studied ab initio. The most stable configurations can consist of tetrahedral, substitutional, or a combination of the…
Grown-in beryllium diffusion in indium gallium arsenide: An ab initio, continuum theory and kinetic Monte Carlo study
Wenyuan Liu, Mahasin Alam Sk, Sergei Manzhos +3
A roadblock in utilizing InGaAs for scaled-down electronic devices is its anomalous dopant diffusion behavior; specifically, existing models are not able to explain available exper…
Comparative Density Functional Theory and Density Functional Tight Binding Study of Arginine and Arginine-Rich Cell-Penetrating Peptide TAT Adsorption on Anatase TiO2
Wenxuan Li, Konstantinos Kotsis, Sergei Manzhos
We present a comparative Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) study of geometries and electronic structures of arginine (Arg), arginine adsor…
Understanding the difference in cohesive energies between alpha and beta tin in DFT calculations
Fleur Legrain, Sergei Manzhos
The transition temperature between the low-temperature alpha phase of tin to beta tin is close to the room temperature (Tab =13C), and the difference in cohesive energy of the two…