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Visualizing the Three-Dimensional Arrangement of Hydrogen Atoms in Organic Molecules by Coulomb Explosion Imaging
- Alice E. Green, Keyu Chen, Surjendu Bhattacharyya, Felix Allum, Sergey Usenko, Michael N. R. Ashfold, Thomas M. Baumann, Kurtis D. Borne, Mark Brouard, Michael Burt, Basile F. E. Curchod, Benjamin Erk, Ruaridh J. G. Forbes, Lea M. Ibele, Rebecca A. Ingle, Huynh Van Sa Lam, Xiang Li, Kang Lin, Tommaso Mazza, Joseph W. McManus, Michael Meyer, Terence Mullins, Joao Pedro Figueira Nunes, Daniel E. Rivas, Aljoscha Roerig, Arnaud Rouzée, Philipp Schmidt, John Searles, Björn Senfftleben, Henrik Stapelfeldt, Rico Mayro P. Tanyag, Florian Trinter, Anbu Selvam Venkatachalam, Enliang Wang, Emily M. Warne, Peter M. Weber, Thomas J. A. Wolf, Till Jahnke, Artem Rudenko, Rebecca Boll and Daniel Rolles
- Publication , Project partner
Structure-sensitive methods based on femtosecond light or electron pulses are now making it possible to measure how molecular structures change during light-induced processes. Despite significant progress, high-fidelity imaging of nuclear positions remains a challenge even for relatively small molecular systems and, notably, regarding the positions of hydrogen atoms…
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Perspective: Vibronic Coupling Potentials for Trajectory-Based Excited-State Dynamics
- Sandra Gómez, Patricia Vindel-Zandbergen, Dilara Farkhutdinova, and Leticia González
- Publication , Perspective , Project partner
This Perspective reviews the use of vibronic coupling (VC) potentials in trajectory-based excited-state dynamics simulations. Originally developed to provide simplified yet physically grounded representations of nonadiabatic interactions, VC models - particularly their linear version (LVC) - have facilitated extensive investigations of photophysical and photochemical processes, in both molecular and condensed-phase systems…
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Delayed photoisomerisation of the trans-PSB3 retinal toy model using on-the-fly quantum dynamics
- María Mallo, Susana Gómez-Carrascoa and Sandra Gómez
- Publication , Project partner , Project collaboration
We explore the trans–cis photoisomerisation process in a representative retinal protonated Schiff base known as trans-PSB3, employing the quantum dynamics method direct dynamics variational multiconfigurational Gaussian -DD-vMCG- in full dimensionality, i.e., 36 degrees of freedom on potential energy surfaces computed on-the-fly using the SA(2)-CAS(6,6)SCF electronic structure method with the 6-31G basis set…
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