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

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

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

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

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

8. A qualitative quantum rate model for hydrogen transfer in soybean lipoxygenase.

9. Model selection in atomistic simulation.

10. Classical density functional theory for interfacial properties of hydrogen, helium, deuterium, neon, and their mixtures.

11. On the origins of spontaneous spherical symmetry-breaking in open-shell atoms through polymer self-consistent field theory.

12. Sub- and super-Maxwellian evaporation of simple gases from liquid water.

13. Hydrogen separation with a graphenylene monolayer: Diffusion Monte Carlo study.

14. Phonons of metallic hydrogen with quantum Monte Carlo.

15. Catalysis of hydrogen evolution on Pt(111) by absorbed hydrogen.

16. Hybrid gausslet/Gaussian basis sets.

17. Understanding the role of mass transport in tuning the hydrogen evolution kinetics on gold in alkaline media.

18. The role of sub-surface hydrogen on CO2 reduction and dynamics on Ni(110): An ab initio molecular dynamics study.

19. Rate constants for the H+ + H2 reaction from 5 K to 3000 K with a statistical quantum method.

20. In search of phosphorus in astronomical environments: The reaction between the CP radical (X2Σ+) and methanimine.

21. Interaction of hydrogen with actinide dioxide (011) surfaces.

22. Self-reduction derived nickel nanoparticles in CdS/Ni(OH)2 heterostructure for enhanced photocatalytic hydrogen evolution.

23. Multicomponent density functional theory: Including the density gradient in the electron-proton correlation functional for hydrogen and deuterium.

24. Equation of state and force fields for Feynman–Hibbs-corrected Mie fluids. I. Application to pure helium, neon, hydrogen, and deuterium.

25. Magic numbers, quantum delocalization, and orientational disordering in anionic hydrogen and deuterium clusters.

26. Linear chains of hydrogen molecules under pressure: An extreme-pressure continuum model study.

27. Interaction of the SH+ ion with molecular hydrogen: Ab initio potential energy surface and scattering calculations.

28. State-to-state quasi-classical trajectory study of the D + H2 collision for high temperature astrophysical applications.

29. Solving the Schrödinger equation of hydrogen molecule with the free complement–local Schrödinger equation method: Potential energy curves of the ground and singly excited singlet and triplet states, Σ, Π, Δ, and Φ.

30. Improving solvation energy predictions using the SMD solvation method and semiempirical electronic structure methods.

31. Stark effect of Kramers-Henneberger atoms.

32. A quantum dynamical study of the rotation of the dihydrogen ligand in the Fe(H)2(H2)(PEtPh2)3 coordination complex.

33. Electron detachment of hydrogen anion in collisions with hydrogen molecule studied by surface hopping classical trajectory calculations.

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

35. Infrared absorption spectra of partially deuterated methoxy radicals CH2DO and CHD2O isolated in solid para-hydrogen.

36. High-level theoretical study of the reaction between hydroxyl and ammonia: Accurate rate constants from 200 to 2500 K.

37. An ab initio study of hydroxylated graphane.

38. Symmetry and the geometric phase in ultracold hydrogen-exchange reactions.

39. Explicit correlation treatment of the six-dimensional potential energy surface and predicted infrared spectra for OCS-H2.

40. Experimental verification of the cluster model of CH3F-(ortho-H2)n in solid para-H2 by using mid-infrared pump-probe laser spectroscopy.

41. Hydrogen induced contrasting modes of initial nucleations of graphene on transition metal surfaces.

42. Silicon 1s near edge X-ray absorption fine structure spectroscopy of functionalized silicon nanocrystals.

43. Dynamics of H2 dissociation on the close-packed (111) surface of the noblest metal: H2 + Au(111).

44. Infrared absorption of 1-chloro-2-methyl-2-propyl [·C(CH3)2CH2Cl] and 2-chloro-2-methylpropyl [·CH2C(CH3)2Cl] radicals produced in the addition reactions of Cl with isobutene (i-C4H8) in solid para-hydrogen

45. State-to-state differential cross sections for a four-atom reaction: H2 + OH → H2O + H in full dimensions.

46. Simultaneous manipulation and observation of multiple ro-vibrational eigenstates in solid para-hydrogen.

47. Ab initio potential energy surfaces describing the interaction of CH(X²Π) with H2.

48. Experimental and theoretical study of rotationally inelastic diffraction of H2(D2) from methyl-terminated Si(111).

49. Translation-rotation states of H2 in C60: New insights from a perturbation-theory treatment.

50. Computational simulations of hydrogen circular migration in protonated acetylene induced by circularly polarized light.