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1. Speeding up all-electron real-time TDDFT demonstrated by the exciting package.

2. Optical spectra from molecules to crystals: Insight from many-body perturbation theory.

3. Bound excitons and many-body effects in x-ray absorption spectra of azobenzene-functionalized self-assembled monolayers.

4. The influence of interstitial carbon on the γ-surface in austenite

5. Energetics and structure of organic molecules embedded in single-wall carbon nanotubes from first principles: The example of benzene.

6. The role of polymorphism in organic thin films: oligoacenes investigated from first principles.

7. Excitons in organic semiconductors

8. A full-band FPLAPW+k⋅p-method for solving the Kohn–Sham equation

9. Linear optical properties of solids within the full-potential linearized augmented planewave method

10. Right On Time: Ultrafast Charge Separation Before Hybrid Exciton Formation.

11. Electronic Structure of (Organic‐)Inorganic Metal Halide Perovskites: The Dilemma of Choosing the Right Functional.

12. Hybrid Organic-Inorganic Perovskites as Promising Substrates for Pt Single-Atom Catalysts.

13. Hybrid Materials: Still Challenging for Ab Initio Theory?

14. Women in Physics in Austria.

15. Impact of d-band filling on the dislocation properties of bcc transition metals: The case of tantalum-tungsten alloys investigated by density-functional theory.

16. Ab initio approach for gap plasmonics.

17. First-principles study of Pd-alloyed Cu(111) surface in hydrogen atmosphere at realistic temperatures.

18. Predicting Ground-State Configurations and Electronic Properties of the Thermoelectric Clathrates Ba8Al x Si46-x and Sr8Al x Si46-x .

19. The LDA-1/2 method implemented in the exciting code.

20. Molecular structure of the substrate-induced thin-film phase of tetracene.

21. First-principles study on lattice instabilities and structural phase transitions in Ba doped La2CuO4.

22. LayerOptics: Microscopic modeling of optical coefficients in layered materials.

23. Magnetic Control of Spin-Orbit Fields: A First-Principles Study of Fe/GaAs Junctions.

24. Predicting the electronic structure of weakly interacting hybrid systems: The example of nanosized peapod structures.

25. Stacking-fault energy and anti-Invar effect in Fe-Mn alloy from first principles.

26. Photoisomerization for a molecular switch in contact with a surface.

27. Optical properties of azobenzene-functionalized self-assembled monolayers: Intermolecular coupling and many-body interactions.

28. Melt Growth and Physical Properties of Bulk LaInO3 Single Crystals.

29. Influence of carbon on energetics, electronic structure, and mechanical properties of TiAl alloys.

30. noloco: An efficient implementation of van der Waals density functionals based on a Monte-Carlo integration technique

31. Assessment of approaches for dispersive forces employing semihydrogenated graphene as a case study.

32. Attosecond state-resolved carrier motion in quantum materials probed by soft x-ray XANES.

33. Ultrafast Hot Phonon Dynamics in MgB2 Driven by Anisotropic Electron-Phonon Coupling.

34. High pressure x-ray study on anthracene.

35. Crystal-Phase Quantum Wires: One-Dimensional Heterostructures with Atomically Flat Interfaces.

36. Addressing electron-hole correlation in core excitations of solids: An all-electron many-body approach from first principles.

37. Accurate all-electron G0W0 quasiparticle energies employing the full-potential augmented plane-wave method.

38. Estimating Excitonic Effects in the Absorption Spectra of Solids: Problems and Insight from a Guided Iteration Scheme.

39. Big Data of Materials Science: Critical Role of the Descriptor.

40. Band renormalization of a polymer physisorbed on graphene investigated by many-body perturbation theory.

41. TiO2(100)/Al2O3(0001) interface: A first-principles study supported by experiment.

42. Impact of widely used approximations to the G0W0 method: an all-electron perspective.

43. Dislocation-core symmetry and slip planes in tungsten alloys: Ab initio calculations and microcantilever bending experiments

44. Epitaxy of Rodlike Organic Molecules on Sheet Silicates--A Growth Model Based on Experiments and Simulations.

45. Combined use of small-angle neutron scattering and atom probe tomography for the analysis of precipitates in a Fe-15 m% Co-25 m% Mo alloy.

46. Reconstruction of Molecular Orbital Densities from Photoemission Data.

47. Characterization of Step-Edge Barriers in Organic Thin-Film Growth.

48. AB-INITIO STUDY ON THE EXCITON BINDING ENERGIES IN ORGANIC SEMICONDUCTORS.

49. ElaStic: A tool for calculating second-order elastic constants from first principles.

50. FHI-gap: A code based on the all-electron augmented plane wave method

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