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1. New pecS-n (n = 1, 2) basis sets for quantum chemical calculations of the NMR chemical shifts of H, C, N, and O nuclei.

2. Reaction barriers on non-conducting surfaces beyond periodic local MP2: Diffusion of hydrogen on α-Al2O3(0001) as a test case.

3. An analysis of quantum effects on the thermodynamic properties of cryogenic hydrogen using the path integral method.

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

5. Theoretical study of the unimolecular dissociation HO2→H+O2. II. Calculation of resonant states, dissociation rates, and O2 product state distributions.

6. Adiabatic representations for the study of flux redistribution during photodissociation involving coupled electronic states: The effect of vibrational excitation on the photofragmentation of CH3I.

7. Rigid bender analysis of van der Waals complexes: The intermolecular bending potential of a hydrogen bond.

8. Cage occupancies, lattice constants, and guest chemical potentials for structure II hydrogen clathrate hydrate from Gibbs ensemble Monte Carlo simulations.

9. Bimolecular reaction rates from ring polymer molecular dynamics: Application to H + CH4→ H2 + CH3.

10. Multiplexed polarization spectroscopy: Measuring surface hyperpolarizability orientation.

11. Fluid variational theory for pressure dissociation in dense hydrogen: Multicomponent reference system and nonadditivity effects.

12. Spin switch in iron phthalocyanine on Au(111) surface by hydrogen adsorption.

13. Quantum reactive scattering with a deep well: Time-dependent calculation for H+O2 reaction and bound state characterization for HO2.

14. Accurate quantum calculations for H2+OH→H2O+H: Reaction probabilities, cross sections, and rate constants.

15. Theoretical model for the dynamics of hydrogen recombination on the Si(100)-(2×1) surface.

16. Multiphoton ionization studies of C6H6–(CH3OH)n clusters. II. Intracluster ion–molecule reactions.

17. Accurate ab initio potential energy computations for the H4 system: Tests of some analytic potential energy surfaces.

18. Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. II. Application to mixtures of helium, neon, hydrogen, and deuterium.

19. Methanol synthesis on Zn0(0001). IV. Reaction mechanisms and electronic structure.

20. The tensor hypercontracted parametric reduced density matrix algorithm: Coupled-cluster accuracy with O(r4) scaling.

21. On the formation of hydrogen gas on copper in anoxic water.

22. Theoretical study of the rovibrational spectrum of H2O-H2.

23. Toward spectroscopic accuracy for open-shell systems: Molecular structure and hyperfine coupling constants of H2CN, H2CP, NH2, and PH2 as test cases.

24. A new electron-methanol molecule pseudopotential and its application for the solvated electron in methanol.

25. An isolated line-shape model based on the Keilson–Storer function for velocity changes. II. Molecular dynamics simulations and the Q(1) lines for pure H2.

26. How silylene defects at (100) Si surfaces can account for the anomalous features observed via x-ray photoelectron spectroscopy.

27. The hydrogen abstraction reaction H+CH4. II. Theoretical investigation of the kinetics and dynamics.

28. Activation energies of sigmatropic shifts in propene and acetone enolate from the anti-Hermitian contracted Schrödinger equation.

29. Sum-frequency generation: Polarization surface spectroscopy analysis of the vibrational surface modes on the basal face of ice Ih.

30. Structural, energetic, and electronic properties of hydrogenated titanium clusters.

31. Classical and quantum studies of the photodissociation of a HX (X=Cl,F) molecule adsorbed on ice.

32. Theoretical study of vibration-phonon coupling of H adsorbed on a Si(100) surface.

33. The lowest triplet state [sup 3]A[sup ′] of H[sub 3][sup +]: Global potential energy surface and vibrational calculations.

34. Evidence for hydrogen desorption through both interdimer and intradimer paths from Si(100)-(2×1).

35. Analysis of the nuclear-electronic orbital method for model hydrogen transfer systems.

36. Numerical treatment discussion and ab initio computational reinvestigation of physisorption of molecular hydrogen on graphene.

37. Phase space conduits for reaction in multidimensional systems: HCN isomerization in three dimensions.

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

39. Quantal density functional theory of the hydrogen molecule.

40. Resonances in three-dimensional H+HLi scattering: A time-dependent wave packet dynamical study.

41. Ketene photodissociation in the wavelength range 193–215 nm: The H atom production channel.

42. Mechanism of H[sub 2] metabolism on Fe-only hydrogenases.

43. Quantum dynamics of the D[sub 2]+OH reaction.

44. Quantum mechanical study on energy dependence of probabilities of nonreactive vibrational...

45. Chemical waves in the O2 + H2 reaction on a Rh(111) surface alloyed with nickel. II. Photoelectron spectroscopy and microscopy.

46. Chemical waves in the O2 + H2 reaction on a Rh(111) surface alloyed with nickel. I. Photoelectron emission microscopy.

47. Theoretical characterization of the potential energy surface for H+N2→HN2. II. Computed points to define a global potential.

48. Atom–diatom reactive scattering. II. H+H2 and its isotopomers, J=0.

49. Accurate modified configuration interaction single-centered calculations for H[sup +][sub 2].

50. Six dimensional quantum dynamics study for dissociative adsorption of H2 on Cu(111) surface.