Water Solvent Reorganization upon Ultrafast Resonant Stimulated X-ray Raman Excitation of a Metalloporphyrin Dimer.
Mayank DodiaJérémy R RouxelDaeheum ChoYu ZhangDaniel KeeferMischa BonnYuki NagataShaul MukamelPublished in: Journal of chemical theory and computation (2024)
We propose an X-ray Raman pump-X-ray diffraction probe scheme to follow solvation dynamics upon charge migration in a solute molecule. The X-ray Raman pump selectively prepares a valence electronic wavepacket in the solute, while the probe provides information about the entire molecular ensemble. A combination of molecular dynamics and ab initio quantum chemistry simulations is applied to a Zn-Ni porphyrin dimer in water. Using time-resolved X-ray diffraction and pair distribution functions, we extracted solvation shell dynamics.
Keyphrases
- molecular dynamics
- high resolution
- dual energy
- electron microscopy
- density functional theory
- energy transfer
- ionic liquid
- computed tomography
- molecular dynamics simulations
- quantum dots
- photodynamic therapy
- machine learning
- healthcare
- living cells
- magnetic resonance imaging
- mass spectrometry
- health information
- risk assessment
- drug discovery
- convolutional neural network
- solar cells