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118 results on '"hybrid density functional theory"'

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1. Single-atom anchored van der Waals heterojunctions for efficient Z-scheme photocatalytic overall water splitting.

2. Effect of Surface Energetics on Phase Stability of CaMnO3.

3. Effect of Surface Energetics on Phase Stability of CaMnO3.

4. Computational modeling of redox enzymes.

5. Oxygen Defect Formation Thermodynamics of CaMnO3: A Closer Look.

6. Structure and Properties of Cubic PuH 2 and PuH 3 : A Density Functional Theory Study.

7. Strain Effects in Wurtzite Boron Nitride: Elastic Constants, Internal Strain, and Deformation Potentials from Hybrid Functional Density Functional Theory.

8. Charge-compensated codoped pseudohexagonal zinc selenide nanosheets towards enhanced visible-light-driven photocatalytic water splitting for hydrogen production.

9. Electronic structure calculations of defect states in Ti-doped LiF.

10. Structure and Properties of Cubic PuH2 and PuH3: A Density Functional Theory Study

11. First-Principles Study of Point Defects in GaAs/AlAs Superlattice: the Phase Stability and the Effects on the Band Structure and Carrier Mobility

12. Examination of high-throughput hybrid calculations using coarser reciprocal space meshes.

13. Electromechanical Characteristics by a Vertical Flip of C70 Fullerene Prolate Spheroid in a Single-Electron Transistor: Hybrid Density Functional Methods

14. Development of high refractive index UiO-66 framework derivatives via ligand halogenation

15. Strain and Electric Field Engineering of G-ZnO/SnXY (X, Y = S, Se) S-Scheme Heterostructures for Photocatalyst and Electronic Device Applications: A Hybrid DFT Calculation.

16. Experimental and Computational Design of Highly Active Ce–ZrO2–GO Photocatalyst for Eosin Yellow Dye Degradation: The Role of Interface and Ce3+ Ion.

17. Tuning the electronic and structural properties of Gd-TiO2-GO nanocomposites for enhancing photodegradation of IC dye: The role of Gd3+ ion.

18. SiC Nanotubes

21. Bandgap engineering and charge separation in two-dimensional GaS-based van der Waals heterostructures for photocatalytic water splitting.

22. Sc2O@Cs(126339)-C92: Di-scandium oxide cluster encapsulated into a large fullerene cage.

23. Towards Multiscale Simulations of Carbon Nanotube Growth Process: A Density Functional Theory Study of Transition Metal Hydrides

24. Insights into the photocatalytic mechanism of mediator-free direct Z-scheme g-C3N4/Bi2MoO6(010) and g-C3N4/Bi2WO6(010) heterostructures: A hybrid density functional theory study.

25. Electronic structure modeling of InAs/GaSb superlattices with hybrid density functional theory.

26. Strain effects in wurtzite BN: elastic constants, internal strain and deformation potentials from hybrid functional density functional theory

28. Quantum chemical simulations of doped ZnO nanowires for photocatalytic hydrogen generation.

29. Mechanistic study of the aquation of nutritional supplement chromium chloride and other chromium(III) dihalides.

30. Hydrogen trapping potential of (HF)m (m = 1–8) and (H2O)n (n = 1–10) clusters.

31. Mechanistic investigation of halopentaaquachromium(III) complexes: Comparison of computational and experimental results.

32. Theoretical insight into the electronic and photocatalytic properties of Cu2O from a hybrid density functional theory.

33. TaON surface energetics and optical spectra.

34. An ab initio study of the interaction of a single Li atom with single-walled SiGe (6,6) nanotubes and consequences of Jahn-Teller effect.

35. Roles of oxygen vacancy on ferromagnetism in Ni doped In2O3: A hybrid functional study.

36. Atomic hydrogen and oxygen adsorptions in single-walled zigzag silicon nanotubes.

37. An improved B3LYP method in the calculation of organic thermochemistry and reactivity.

38. ELEMENTAL AND MIXED ACTINIDE DIOXIDES:: AN AB INITIO STUDY.

39. Stabilities of silicon carbide nanocones: a nanocluster-based study.

40. Theoretical Study of the Mechanism of an Inverse-Demand Diels-Alder Reaction.

41. MkMRCC, APUCC, APUBD calculations of didehydronated species: comparison among calculated through-bond effective exchange integrals for diradicals.

42. Charge transition levels of the Ge dangling bond defect at Ge/insulator interfaces

43. Theoretical study of the catalytic mechanism of catechol oxidase.

44. A theoretical study of a family of new quinoxaline derivatives

45. Hybrid density functional theory investigation of a series of alloxan-based thiosemicarbazones and semicarbazones.

46. Getting a theoretical handle on fullerene ions: Quantum chemical calculations on the reactions of C60 +, C60 2+ and C60 3+ with ammonia

47. Theory of chemical bonds in metalloenzymes I: Analytical and hybrid‐DFT studies on oxo and hydroxo diiron cores.

48. The catalytic cycle of catechol oxidase.

49. Hybrid DFT study of electronic structure on quasi-one-dimensional halogen-bridged binuclear metal complexes (MMX)

50. Competition between π- and σ-based interactions in metal ion complexes of the phenyl radical

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