| Preface |
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1 Theoretical Foundations for Exploring Quantum Optimal Control of Molecules |
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1 | (58) |
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2 | (4) |
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2 Time-dependent Molecular Dynamics Equations |
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6 | (1) |
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3 Quantum OCT for the State-to-State Transition Probability: The Lagrange Multipliers Method |
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7 | (4) |
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4 Theory of QCL for the State-to-State Transition Probability |
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11 | (5) |
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4.1 Kinematic critical points |
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12 | (1) |
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4.2 Quantum control landscape |
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13 | (3) |
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5 A TBQCP for State-to-State Transition Probability Control |
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16 | (4) |
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6 Optimal Control in the Weak Field Limit: The Adiabatic NBO Representation |
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20 | (6) |
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7 Optimal Control in the Strong Field Limit --- The Adiabatic ENBO Representation |
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26 | (6) |
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8 Optimal Control in the Adiabatic TDBO Representation |
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32 | (6) |
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9 Monotonically Convergent Optimal Control Search Algorithms: TBQCP Method |
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38 | (3) |
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10 Applications of the Monotonically Convergent TBQCP Method |
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41 | (8) |
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10.1 Molecular photoassociation along with vibrational stabilization |
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41 | (1) |
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10.2 Selective bond breakage in gas-phase dihalomethanes CH2BrCl |
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41 | (2) |
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10.3 Field-free orientation of a OCS thermal ensemble |
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43 | (3) |
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10.4 Vibrational excitation of H2 molecules |
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46 | (3) |
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49 | (10) |
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49 | (1) |
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Appendix: Alternating Forward/Backward Control Field Updating |
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50 | (4) |
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54 | (5) |
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2 Intramolecular Nuclear Flux Densities |
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59 | (52) |
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60 | (2) |
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2 Methods, Results and Discussions |
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62 | (41) |
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2.1 Experimental results for nuclear flux densities in vibrating Na2 and D+2, deduced from pump--probe spectra |
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62 | (7) |
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2.2 Quantum model simulations of the nuclear flux densities in vibrating I2 and H+2 |
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69 | (9) |
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2.3 Nuclear flux densities in 1D model systems with symmetric double-well potentials |
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78 | (9) |
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2.4 Nuclear flux density and induced magnetic field in pseudorotating OsH4 and ReH4 |
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87 | (16) |
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103 | (8) |
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105 | (1) |
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105 | (6) |
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3 Femtosecond Structural Study of Reacting Excited-State Molecules Through Observation of Nuclear Wavepacket Motions |
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111 | (52) |
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111 | (3) |
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2 Nuclear Wavepacket Motions in the Excited State as Observed by Pumb-Probe Measurements |
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114 | (17) |
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2.1 Generation and observation of nuclear wavepacket motions |
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115 | (3) |
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118 | (2) |
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2.3 Setup for ultrafast two-color pump--probe spectroscopy |
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120 | (3) |
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2.4 Example: S1 trans-stilbene |
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123 | (1) |
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2.4.1 Time-domain signal and its comparison with frequency-domain data |
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123 | (3) |
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2.4.2 Quantitative estimation of relative band intensities |
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126 | (5) |
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3 Initial Nuclear Wavepacket Motions of Reacting Excited-state Molecules as Observed by Pump--Probe Spectroscopy |
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131 | (15) |
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3.1 Photoisomerization of cis-stilbene |
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131 | (4) |
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3.2 Photodissociation of diphenylcyclopropenone |
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135 | (5) |
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3.3 Intramolecular proton transfer of 10-hydroxybenzoquinoline |
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140 | (6) |
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4 Structural Tracking by Time-resolved Impulsive Raman |
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146 | (13) |
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4.1 Time-resolved impulsive stimulated Raman spectroscopy |
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147 | (2) |
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4.2 Setup for TR-ISRS experiment |
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149 | (2) |
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4.3 TR-ISRS studies of photoisomerization of cis-stilbene |
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151 | (1) |
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4.3.1 TR-ISRS measurements |
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151 | (5) |
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4.3.2 Comparison with theoretical calculations |
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156 | (3) |
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4.4 Conceptual advance: Observation of continuous structural change |
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159 | (1) |
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5 Concluding Remarks and Outlook |
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159 | (4) |
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160 | (1) |
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160 | (3) |
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4 Study of Water Interfaces with Phase-Sensitive Sum Frequency Vibrational Spectroscopy |
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163 | (32) |
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163 | (3) |
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166 | (5) |
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2.1 General description of SFVS |
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166 | (3) |
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2.2 Phase-sensitive sum frequency vibrational spectroscopy |
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169 | (2) |
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3 Application of SFVS for Water Interfaces |
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171 | (17) |
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3.1 Studies of neat water/air interfaces |
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171 | (7) |
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3.2 Studies of ion adsorption at water/air interfaces |
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178 | (4) |
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3.3 Studies of water/hydrophobic interfaces |
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182 | (4) |
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3.4 Studies of water/oxide interfaces |
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186 | (2) |
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188 | (7) |
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189 | (6) |
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5 Magneto-Chiral Dichroism of Organic Compounds |
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195 | (22) |
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195 | (2) |
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197 | (3) |
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3 MChD of Metal Compounds |
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200 | (5) |
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3.1 Observations of MChD for metal compounds |
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200 | (3) |
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3.2 Enantioselective reactions based on the MChD of metal complexes |
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203 | (2) |
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4 MChD of Aromatic π-Conjugated Systems |
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205 | (7) |
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4.1 MChD of organic compounds |
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205 | (4) |
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4.2 MChD of light-harvesting antenna |
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209 | (3) |
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5 Theoretical Explanations for MChD Based on Exciton Chirality |
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212 | (2) |
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6 Conclusions and Future Directions |
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214 | (3) |
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214 | (3) |
| Appendix |
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217 | (42) |
| Index |
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259 | |
Lisainfo e-raamatute kohta