1. Mr. Yinghua Wu Multidimensional Quantum Dynamics: Methods and Applications Yinghua Wu, Luis G.C. Rego and Victor S. Batista Department of Chemistry, Yale University Dr. Luis G.C. Rego

9. (model I)

11. 2-dimensional (model I)

15. 5-dimensional (model I)

22. 10-dimensional (model I)

23. (model II)

24. 2-dimensional (model II)

28. 20-dimensional (model II)

29. Benchmark calculation:

30. 157 nm TS/SC-IVR Approach

31. 2.42 fs 3.63 fs 31 40 Instantaneous Time-Dependent Wavepackets

32. Survivial Amplitudes

33. Total Photodissociation Cross Sections

34. 31 Partial Photodissociation Cross Sections

38. Interfacial Electron Transfer in Sensitized TiO 2 Nanostructures Rego, L.G.C. and Batista, V.S. J. Am. Chem. Soc.125, 7989 (2003) X:[-101] Y:[010] Z:[101]

39. Relaxed Supercell and HOMO Electronic Density

40. Density of States

41. Energy Diagram Conduction Band Valence Band

42. Charge Distribution at 2.5 fs after HOMO-LUMO photo-excitation

43. LUMO Relaxation Dynamics

44. Time-Dependent Survival Probability

45. X:[-101] Y:[010] Distribution of Injected Charge

46. LUMO+1 Relaxation Dynamics

47. Time-Dependent Survival Probability

48. Initial Positive Charge (hole) Distribution

49. Positive Charge (hole) Distribution at 10 ps

50. Time-Dependent Adsorbate Populations

51. Correlation between the Time-Dependent Adsorbate Populations and Adsorbate-Nanostructure Separation

52. Influence of a train of 2-pi pulses at intervals of 600 fs