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179 results on '"Kroes, G."'

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5. CHD3 dissociation on Pt(111): A comparison of the reaction dynamics based on the PBE functional and on a specific reaction parameter functional.

8. Possible effect of static surface disorder on diffractive scattering of H2 from Ru(0001): Comparison between theory and experiment.

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

13. Towards a specific reaction parameter density functional for reactive scattering of H2 from Pd(111).

14. Isotope effects on the photodesorption processes of X2O (X = H,D) and HOD ice.

15. Vibrational deexcitation and rotational excitation of H2 and D2 scattered from Cu(111): Adiabatic versus non-adiabatic dynamics.

16. Molecular dynamics simulations of D2O ice photodesorption.

17. Hydrogen dissociation on small aluminum clusters.

18. Quantum dynamics of dissociative chemisorption of CH4 on Ni(111): Influence of the bending vibration.

19. Molecular dynamics simulations of the ice temperature dependence of water ice photodesorption.

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

21. First principles study of the photo-oxidation of water on tungsten trioxide (WO3).

22. First principles study of the photo-oxidation of water on tungsten trioxide (WO3).

23. The photodissociation of the water dimer in the A band: A twelve-dimensional quasiclassical study.

24. Dissociative chemisorption of H2 on the Cu(110) surface: A quantum and quasiclassical dynamical study.

25. Reactive and nonreactive scattering of N2 from Ru(0001): A six-dimensional adiabatic study.

26. Multiconfiguration time-dependent Hartree method applied to molecular dissociation on surfaces: H2+Pt(111).

27. A classical dynamics method for H2 diffraction from metal surfaces.

28. Reactive scattering of H2 from Cu(100): Six-dimensional quantum dynamics results for reaction and scattering obtained with a new, accurately fitted potential-energy surface.

29. Comparison of methods for finding saddle points without knowledge of the final states.

30. Application of the modified Shepard interpolation method to the determination of the potential energy surface for a molecule–surface reaction: H[sub 2]+Pt(111).

31. Rotational effects in dissociation of H[sub 2] on Pd(111): Quantum and classical study.

32. Signatures of site-specific reaction of H[sub 2] on Cu(100).

33. Reactive and diffractive scattering of H[sub 2] from Pt(111) studied using a six-dimensional wave packet method.

34. Dissociative and diffractive scattering of H[sub 2] from Pt(111): A four-dimensional quantum dynamics study.

35. Constructing accurate potential energy surfaces for a diatomic molecule interacting with a solid surface: H[sub 2]+Pt(111) and H[sub 2]+Cu(100).

37. Mass-analyzed threshold ionization of the trans-1-napthol-water complex: assignment of vibrational modes, ionization energy, and binding energy

38. Comparative photophysics of C61H2 isomers

39. Lowest n,pi triplet state of 2-cyclopenten-1-one: cavity ringdown absorption spectrum and ring-bending potential-energy function

40. Density functional calculations, structure, and vibrational frequencies of 2-cyclopenten-1-one in Its S(sub 0), S(sub 1)(n, pi*), T (sub 1)(n,pi*), and T (sub 2)(pi,pi*) states

41. Nonlinear-infrared responses of the N-H mode of pyrrole in carbon tetrachloride by heterodyned and stimulated echoes

42. Low-temperature kinetics of the reaction of the OH radical with hydrogen peroxide

43. Electronic spectrum of dicyanoacetylene. 1. Calculations of the geometries and vibrations of ground and excited states of diacelylene, cyanoacetylene, cyanogen, triacetylene, cyanodiacetylene, and dicyanoacetylene

44. Electronic spectrum of dicyanoacetylene. 2. Interpretation of the 2800 angstrom transition

45. The kinetics of methyl loss from ethylbenzene and xylene ions: The tropylium versus benzylium story revisited

46. Sticking of hyperthermal CO to the (0001) face of crystalline ice

48. Dissociative chemisorption of H2 on Cu(100): A four-dimensional study of the effect of parallel translational motion on the reaction dynamics.

49. An analytical six-dimensional potential energy surface for dissociation of molecular hydrogen on Cu(100).

50. Performance of close-coupled wave packet methods for molecule-corrugated surface scattering.

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