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224 results on '"UCL - SST/IMCN/MODL - Modelling"'

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1. Influence of roughness and coating on the rebound of droplets on fabrics

2. Graphene Whisperitronics: Transducing Whispering Gallery Modes into Electronic Transport

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Books, media, physical & digital resources

3. Gene F. Dresselhaus (1929–2021) - A Tribute from the Carbon journal

4. First-principles defect studies of photovoltaic materials : from understanding to high-throughput screening

6. Toward Optimized Charge Transport in Multilayer Reduced Graphene Oxides

7. First-principles investigation of CZTS Raman spectra

8. Organic–Inorganic Hybrid Interfaces for Spin Injection into Carbon Nanotubes and Graphene

9. Anisotropic-strain-enhanced hole mobility in GaN by lattice matching to ZnGeN2 and MgSiN2

10. Lecture: Carrier transport

12. Automated Bonding Analysis with Crystal Orbital Hamilton Populations

13. Electronic properties of twisted multilayer graphene

15. Accurate experimental band gap predictions with multifidelity correction learning

16. Toward the Prediction of Electrochromic Properties of WO3 Films: Combination of Experimental and Machine Learning Approaches

17. Electron–Phonon Coupling in a Magic-Angle Twisted-Bilayer Graphene Device from Gate-Dependent Raman Spectroscopy and Atomistic Modeling

18. Assessing the quality of relaxation-time approximations with fully automated computations of phonon-limited mobilities

19. Almost Perfect Spin Filtering in Graphene-Based Magnetic Tunnel Junctions

20. Nonunique fraction of Fock exchange for defects in two-dimensional materials

21. General invariance and equilibrium conditions for lattice dynamics in 1D, 2D, and 3D materials

22. Lab - Carrier transport using the EPW code

23. Importance of long-range electrostatic to the electron-phonon couplings of 2D materials

24. A simple denoising approach to exploit multi-fidelity data for machine learning materials properties

25. Spectroscopic signatures of nonpolarons: the case of diamond

26. First-principles study of the structural and electronic properties of BN-ring doped graphene

27. Constrained Density Functional Theory: A Potential-Based Self-Consistency Approach

29. Zero-point lattice expansion and band gap renormalization: Grüneisen approach versus free energy minimization

30. “Self-trapping” in solar cell hybrid inorganic-organic perovskite absorbers

31. Sr‐Doped Superionic Hydrogen Glass: Synthesis and Properties of SrH22

32. Virtual Computational Chemistry Teaching Laboratories—Hands-On at a Distance

33. First-principles predictions of Hall and drift mobilities in semiconductors

34. Ultrafast photo-induced phonon hardening due to Pauli blocking in MAPbI3 single-crystal and polycrystalline perovskites

35. Limits to Electrical Mobility in Lead-Halide Perovskite Semiconductors

36. Giant thermoelectric figure of merit in multivalley high-complexity-factor LaSO

37. Effect of Aqueous Electrolytes on LiCoO2 Surfaces: Role of Proton Adsorption on Oxygen Vacancy Formation

38. Fröhlich polaron effective mass and localization length in cubic materials: Degenerate and anisotropic electronic bands

39. Rich Polymorphism of Layered NbS3

40. Amorphization mechanism of SrIrO3 electrocatalyst: How oxygen redox initiates ionic diffusion and structural reorganization

41. Discovery of multivalley Fermi surface responsible for the high thermoelectric performance in Yb14MnSb11 and Yb14MgSb11

42. Uncovering design principles for amorphous-like heat conduction using two-channel lattice dynamics

43. Momentum-dependent electron-phonon coupling in charge density wave systems

44. Ferroelectricity and multiferroicity in anti–Ruddlesden–Popper structures

45. Band-Gap Landscape Engineering in Large-Scale 2D Semiconductor van der Waals Heterostructures

46. Computational Modeling of 2D Materials under High Pressure and Their Chemical Bonding: Silicene as Possible Field-Effect Transistor

47. Epitaxial stannate pyrochlore thin films: Limitations of cation stoichiometry and electron doping

48. Origin of the low conversion efficiency in Cu2ZnSnS4 kesterite solar cells: the actual role of cation disorder

49. Structure motif–centric learning framework for inorganic crystalline systems

50. Unveiling the thermodynamic driving forces for high entropy alloys formation through big data ab initio analysis