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204 results on '"Dichtefunktionalformalismus"'

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1. Thermodynamic and kinetic investigations of tannins using quantum chemistry

2. Untersuchung der CO2-Insertion in die Si-N-Bindung von Aminosilanen mit quantenchemischen Methoden

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3. Atomic-scale characterisation of grain boundary structure and segregation in bcc-iron

4. Atomistic modelling of defects in transition metal alloys

5. Thermodynamic and kinetic investigations of tannins using quantum chemistry

6. Modelling magnetism from the electronic structure to continuum for iron and its alloys

7. Computational Chemistry : Introduction to the Theory and Applications of Molecular and Quantum Mechanics

8. Atomistic multiscale modeling of char combustion reactions

9. Computational studies of reduced states of nitrogenase

10. Ab initio study of co-segregation effects of H and C at grain boundaries in ferritic steels

11. (\textit Ab-initio\) study on the correlation between phase stabilities and interstitial solubilities in chemically complex carbides

12. PHOTOEMISSION DISTRIBUTIONS FROM TIME-DEPENDENT DENSITY FUNCTIONAL THEORY

13. Modelling of surface growth phenomena on metallic lithium and sodium electrodes - A multiscale approach

14. Atomistic simulations of vacancy mobility in the \(\gamma\)-phase of Ni-based superalloys

15. Interplay of real space and electronic structure for iron-based superconductors

16. Multiskalige Modellierung der Guinier-Preston-Zonenbildung in binären Al-Cu-Legierungen

17. Computational Thermodynamics

18. Computational Thermodynamics

19. Energetics of hydrogen adsorption and diffusion for the main surface planes and all magnetic structures of γ-iron using density functional theory

21. Computational Modeling of Li- and post-Li-ion Batteries

22. Computational study of metal-support interactions for carbon-supported palladium nanoparticles

23. Ab initio structural prediction of interface and defect reconstructions in group IV crystals

24. Effiziente Implementierung der zeitabhängigen Dichtefunktionaltheorie für große Systeme

25. Simulation of the electron transport through silicon nanowires and across NiSi2-Si interfaces

26. Microscopic factors influencing dendrite growth

27. Energy-filtered TEM and low-loss EELS of 2D materials

28. (\textit {Ab initio}\) based study of the thermodynamics of complex intermetallics

29. Equilibrium coverage of electrode surfaces derived from first principles

30. Magnetocrystalline effects on the subsurface hydrogen diffusion in γ-Fe(0 0 1)

31. Development of a computational framework to determine the chemical and thermodynamic stability of electrode materials in an electrochemical environment

32. Development of an \(\textit {ab initio}\) computational potentiostat and its application to the study of Mg corrosion

33. Reactions at interfaces of gold-titania nanocatalysts

34. Atomistic understanding and design of Ti-Ta based shape memory alloys

35. Bor- und Kohlenstoff-basierte Liganden im Spannungsfeld von Donor- und Akzeptorfunktionalität

36. Stabilitätsuntersuchungen zu interkalierten Metallatomen in sp2-hybridisiertem Kohlenstoff mittels Elektronenstrukturrechnungen

37. (\textit {Ab initio}\) study of strongly anharmonic and dynamically unstable systems

38. Electronic structure and transport in low dimensional systems

39. Statistische Untersuchung zufälliger Konfigurationen des SiGe:C Kristalls mit Dichtefunktionaltheorie

40. Electronic structure and transport in low dimensional systems

41. Exploring the ultrafast excited-state dynamics of transition metal complexes with ab-inito multiple spawning

42. Automated parametrization and validation of simplified models of the interatomic interaction

43. Quantum transport in defective carbon nanotubes at mesoscopic length scales

44. Development of a real space approach to first principles electrochemistry

45. Dielectric properties of graphene/MoS2 heterostructures from ab initio calculations and electron energy-loss experiments

46. Neural network molecular dynamics studies of water-zinc oxide interfaces

47. Transport Properties of the Half-Metallic Heusler Alloy NiMnSb: Influence of Relaxation and Lattice Defects

48. Atomistic modelling of phase transitions in Ti-Ta high-temperature shape memory alloys

49. Diffusion of hydrogen into and through γ-iron by density functional theory

50. Global optimization studies in clusters