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1. Interfacing CRYSTAL/AMBER to optimize QM/MM Lennard–Jones parameters for water and to study solvation of TiO2 nanoparticles

3. Real-time structural dynamics of the ultrafast solvation process around photo-excited aqueous halides.

4. GPAW: An open Python package for electronic structure calculations.

5. Eliminating finite-size effects on the calculation of x-ray scattering from molecular dynamics simulations.

6. Exploring fingerprints of ultrafast structural dynamics in molecular solutions with an X-ray laser.

7. Solvent-Dependent Structural Dynamics in the Ultrafast Photodissociation Reaction of Triiodide Observed with Time-Resolved X-ray Solution Scattering.

8. Publisher's Note: "Tracking structural solvent reorganization and recombination dynamics following e - photoabstraction from aqueous I - with femtosecond x-ray spectroscopy and scattering" [J. Chem. Phys. 157, 224201 (2022)].

9. Atomic-scale observation of solvent reorganization influencing photoinduced structural dynamics in a copper complex photosensitizer.

10. Redshifted and thermally bistable one-way quantitative hemithioindigo-derived photoswitches enabled by isomer-specific excited state intramolecular proton transfer.

11. Tracking structural solvent reorganization and recombination dynamics following e - photoabstraction from aqueous I - with femtosecond x-ray spectroscopy and scattering.

12. Polarizable Force Field for Acetonitrile Based on the Single-Center Multipole Expansion.

13. Simulating the solvation structure of low- and high-spin [Fe(bpy) 3 ] 2+ : long-range dispersion and many-body effects.

14. Elastic Collision Based Dynamic Partitioning Scheme for Hybrid Simulations.

15. Observing the Structural Evolution in the Photodissociation of Diiodomethane with Femtosecond Solution X-Ray Scattering.

16. Dopamine-Decorated TiO 2 Nanoparticles in Water: A QM/MM vs an MM Description.

17. Publisher's Note: Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)_{2}]^{2+} [Phys. Rev. Lett. 117, 013002 (2016)].

18. Hot Branching Dynamics in a Light-Harvesting Iron Carbene Complex Revealed by Ultrafast X-ray Emission Spectroscopy.

19. On the interplay of solvent and conformational effects in simulated excited-state dynamics of a copper phenanthroline photosensitizer.

20. Polarizable Embedding with a Transferable H 2 O Potential Function I: Formulation and Tests on Dimer.

21. Polarizable Embedding with a Transferable H 2 O Potential Function II: Application to (H 2 O) n Clusters and Liquid Water.

22. Finding intersections between electronic excited state potential energy surfaces with simultaneous ultrafast X-ray scattering and spectroscopy.

23. Ultrafast X-Ray Scattering Measurements of Coherent Structural Dynamics on the Ground-State Potential Energy Surface of a Diplatinum Molecule.

24. Anisotropy enhanced X-ray scattering from solvated transition metal complexes.

25. Grid-Based Projector Augmented Wave (GPAW) Implementation of Quantum Mechanics/Molecular Mechanics (QM/MM) Electrostatic Embedding and Application to a Solvated Diplatinum Complex.

26. Ultrafast X-ray absorption study of longitudinal-transverse phonon coupling in electrolyte aqueous solution.

27. Solvent-Controlled Chemoselectivity in the Photolytic Release of Hydroxamic Acids and Carboxamides from Solid Support.

28. Atomistic characterization of the active-site solvation dynamics of a model photocatalyst.

29. Electron Transfer and Solvent-Mediated Electronic Localization in Molecular Photocatalysis.

30. Butterfly Deformation Modes in a Photoexcited Pyrazolate-Bridged Pt Complex Measured by Time-Resolved X-Ray Scattering in Solution.

31. Femtosecond X-Ray Scattering Study of Ultrafast Photoinduced Structural Dynamics in Solvated [Co(terpy)_{2}]^{2+}.

32. Observing Solvation Dynamics with Simultaneous Femtosecond X-ray Emission Spectroscopy and X-ray Scattering.

33. Visualizing the non-equilibrium dynamics of photoinduced intramolecular electron transfer with femtosecond X-ray pulses.

35. Toward Highlighting the Ultrafast Electron Transfer Dynamics at the Optically Dark Sites of Photocatalysts.

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