An accurate DFT-1/2 approach for shallow defect states : efficient calculation of donor binding energies in silicon
Source
N P J Computational Materials - ISSN 2057-3960-12:1 (2026) p. 1-10
Electronic properties and stability of interstitial oxygen in UO₂ grain boundaries : an ab initio study
Source
Journal of nuclear materials - ISSN 0022-3115-622 (2026) p. 1-13
Molecular dynamics studies of the structural and transport properties of CaO-Al₂O₃-SiO₂ melts : comparing the accuracy of the empirical force fields
Source
Computational materials science - ISSN 0927-0256-259 (2025) p. 1-12
Plasmon-induced resonant energy transfer and flat band formation in Fe and Co doped Ni(ii) hydroxide for efficient photocatalytic oxygen evolution
Source
Physical chemistry, chemical physics - ISSN 1463-9076-27:34 (2025) p. 18015-18026
CO₂ adsorption on stoichiometric ceria (110) revisited
Source
The journal of physical chemistry: C : nanomaterials and interfaces - ISSN 1932-7447-129:28 (2025) p. 12814-12826