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1. Importance of phonon contribution to the free migration energy of the O vacancy in BaZrO3

2. Influence of phonon and electron excitations on the free energy of defect clusters in solids: A first-principles study

3. Experimental and theoretical studies on self-diffusion in amorphous germanium

4. Scalable Atomic Arrays for Spin-Based Quantum Computers in Silicon

5. First principles investigation on structural and optoelectronic properties of newly designed Janus lead halides PbXY (X, Y = F, Cl, Br, I )

6. Metalloid-doping in SMoSe Janus layers: first-principles study on efficient catalysts for the hydrogen evolution reaction

7. First-principles calculation of defect free energies: General aspects illustrated in the case of bcc-Fe

8. Hyperdoping silicon with selenium: solid vs. liquid phase epitaxy

10. Energetics, structure, and composition of nanoclusters in Oxide Dispersion Strengthened Fe-Cr alloys

11. Vibrational contribution to the thermodynamics of nanosized precipitates: vacancy-copper clusters in bcc-Fe

15. Atomistic simulations on the relationship between solid-phase epitaxial recrystallization and self-diffusion in amorphous silicon.

16. Scalable Atomic Arrays for Spin-Based Quantum Computers in Silicon

17. Ab initio insights on the ultrafast strong-field dynamics of anatase TiO2

18. First Principles Investigation on Structural and Optoelectronic Properties of newly designed Janus Lead Halides PbXY (X, Y = F, Cl, Br, I )

19. Accurate determination of excitonic spectra of monolayer Selenium - PtS2 van der Waals heterostructure

20. First principles GW-Bethe Salpeter equation excitonic spectrum of van der Waals heterostructure: The case of PtS2-SnS2 heterostructure

21. Novel metalless chalcogen-based Janus layers:a density functional theory study

22. DFT Insight into the Photocatalytic Properties of PtSSe-Se vdW Heterostructure

23. A first-principles study on the CdS-Te van der Waals heterostructure for Photocatalytic Hydrogen Production

24. Experimental and Theoretical Investigations of Photocatalytic H2 activity of 0D, 1D, and 2D CdS Nanostructures

25. DFT Investigation on the Water Reduction Capacity of 001 Slab model of CdX (X= S, Se, Te) Structures

26. A First Principles Study of 2D-2D CdS/MoS2 van der Waals Heterostructure

27. The Impact of Energy Filtering on Fluctuation Electron Microscopy

28. Novel Metalless Chalcogen-Based Janus Layers: A Density Functional Theory Study

29. Y doping of BaZrO3 may lead to optimum conditions for proton conduction at operating temperature of solid oxide fuel cells: A first principles study

30. Data publication: Ab initio insights on the ultrafast strong-field dynamics of anatase TiO2

31. Deterministic Shallow Dopant Implantation in Silicon with Detection Confidence Upper‐Bound to 99.85% by Ion–Solid Interactions (Adv. Mater. 3/2022)

32. Deterministic Shallow Dopant Implantation in Silicon with Detection Confidence Upper-Bound to 99.85% by Ion-Solid Interactions

33. Dissolution of dopant-vacancy clusters in heavily doped semiconductors via millisecond annealing

34. Atomic mechanisms of self-diffusion in amorphous silicon

35. Modified HSE06 functional applied to anatase TiO2: influence of exchange fraction on the quasiparticle electronic structure and optical response

36. Atomistic simulations on the relationship between solid-phase epitaxial recrystallization and self-diffusion in amorphous silicon

37. Deterministic Shallow Dopant Implantation in Silicon with Detection Confidence Upper-Bound to 99.85% by Ion–Solid Interactions

38. Treating Knock-On Displacements in Fluctuation Electron Microscopy Experiments

39. Dissolution of dopant-vacancy clusters in heavily doped semiconductors via millisecond annealing

44. 'Materials' - Special Issue 'First-Principle and Atomistic Modelling in Materials Science'

45. Quasiparticle electronic structure and optical response (G0W0+BSE) of anatase TiO2 starting from modified HSE06 functionals

46. Suicide prevention gatekeeper training for those supporting refugees and asylum seekers: Perspectives of participants

47. An evaluation of suicide prevention education for people working with refugees and asylum seekers

48. Staff perspectives of safety planning as a suicide prevention intervention for people of refugee and Asylum-Seeker background

49. Prevalence and risk factors of colonisation with vancomycin-resistant Enterococci faecium upon admission to Germany's largest university hospital

50. 'Materials' - Special Issue 'First-Principle and Atomistic Modelling in Materials Science'

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