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1. Density functional theory investigation of H adsorption on the basal plane of boron-doped graphite.

2. Real-time study of the adiabatic energy loss in an atomic collision with a metal cluster.

3. Quantal density functional theory of the hydrogen molecule.

4. Quantum dynamics of hydrogen interacting with single-walled carbon nanotubes.

5. Improved transition path sampling methods for simulation of rare events.

6. New operators for electronic density calculation. II. Application to hydrogen, first-row atoms, and first-row diatomic hydrides.

7. Time delay in XUV/IR photoionization of H2O.

8. The effect of the exchange-correlation functional on H2 dissociation on Ru(0001).

9. Structural stability and electronic properties of sp3 type silicon nanotubes.

10. Delocalization error of density-functional approximations: A distinct manifestation in hydrogen molecular chains.

11. Self-interaction correction in a real-time Kohn-Sham scheme: Access to difficult excitations in time-dependent density functional theory.

12. Influence of quantum effects on the physisorption of molecular hydrogen in model carbon foams.

13. Electric field polarization in conventional density functional theory: From quasilinear to two-dimensional and three-dimensional extended systems.

14. The oxidation of tyrosine and tryptophan studied by a molecular dynamics normal hydrogen electrode.

15. H(D) → D(H) + Cu(111) collision system: Molecular dynamics study of surface temperature effects.

16. A density-functional theory study of water on clean and hydrogen preadsorbed Rh(111) surfaces.

17. Dispersion interaction in hydrogen-chain models.

18. Hydrogen dissociation on small aluminum clusters.

19. Hydrogen vibrational modes on graphene and relaxation of the C–H stretch excitation from first-principles calculations.

20. Strong correlation in hydrogen chains and lattices using the variational two-electron reduced density matrix method.

21. Electronic effects of single H atoms on Ge(001) revisited.

22. Range-separated local hybrids.

23. Sc-coated Si@Al12 as high-capacity hydrogen storage medium.

24. A theoretical study of H2 dissociation on (<RADICAL><RADICAND>3</RADICAND></RADICAL>×<RADICAL><RADICAND>3</RADICAND></RADICAL>)R30°CO/Ru(0001).

25. Adiabatic connection for strictly correlated electrons.

26. Interaction between hydrogen molecules and metallofullerenes.

27. Parametrization of a reactive force field for aluminum hydride.

28. Hydrogen in Ag-doped ZnO: Theoretical calculations.

29. Understanding adsorption of hydrogen atoms on graphene.

30. An inversion technique for the calculation of embedding potentials.

31. Quantum dynamic of sticking of a H atom on a graphite surface.

32. Catalytic role of carbons in methane decomposition for CO- and CO2-free hydrogen generation.

33. Combining density functional theory and cluster expansion methods to predict H2 permeance through Pd-based binary alloy membranes.

34. Hydrogen storage in pure and Li-doped carbon nanopores: Combined effects of concavity and doping.

35. Hydrogen dissociation and diffusion on Ni- and Ti-doped Mg(0001) surfaces.

36. Pressure and size effects in endohedrally confined hydrogen clusters.

37. First-principles study of interaction between H2 molecules and BN nanotubes with BN divacancies.

38. Performance of the correlation consistent composite approach for transition states: A comparison to G3B theory.

39. Reaction pathways and excited states in H2O2+OH→HO2+H2O: A new ab initio investigation.

40. Ab initio investigation of ammonia-borane complexes for hydrogen storage.

41. Nonequilibrium GW approach to quantum transport in nano-scale contacts.

42. Hydrogen adsorption on graphite (0001) surface: A combined spectroscopy–density-functional-theory study.

43. Clusters of glycolic acid with three to six water molecules.

44. An ab initio calculation of the anisotropic hyperfine coupling constants in the low-lying vibronic levels of the X 2Π electronic state of CCCH.

45. A search for a strong physisorption site for H2 in Li-doped porous carbons.

46. Reactivity of C10H7+ and C10D7+ with H2 and D2.

47. Density functional theory study of H and H2 interacting with NiAl(110).

48. Interaction of atomic hydrogen with single-walled carbon nanotubes: A density functional theory study.

49. H-substituted anionic carbon clusters C[sub n]H[sup -] (n<=10): Density functional studies and experimental observations.

50. A simple and realistic model system for studying hydrogen bonds in β-sheets.