Publication: The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase
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Vandaele, E., Mališ, M., & Luber, S. (2022). The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase. Journal of Chemical Physics, 156(13), 130901. https://doi.org/10.1063/5.0083340
Abstract
Abstract
Abstract
Computational studies of ultrafast photoinduced processes give valuable insights into the photochemical mechanisms of a broad range of compounds. In order to accurately reproduce, interpret, and predict experimental results, which are typically obtained in a condensed phase, it is indispensable to include the condensed phase environment in the computational model. However, most studies are still performed in vacuum due to the high computational cost of state-of-the-art non-adiabatic molecular dynamics (NAMD) simulations. The quantum m
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- Vandaele, Eva
- Mališ, Momir
- Luber, Sandra
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Citations
Vandaele, E., Mališ, M., & Luber, S. (2022). The ΔSCF method for non-adiabatic dynamics of systems in the liquid phase. Journal of Chemical Physics, 156(13), 130901. https://doi.org/10.1063/5.0083340
