Accès ouvert
2026
article
OpenAlex
Waêl Iskandar, Yi-Siang Wang, Victor A. Suarez, Matthew C. Rohan et autres
Ionizing radiation can trigger ultrafast proton transfer, a central mechanism in many chemical and biological functions, that in turn can enable or suppress electron relaxation processes and consequently cause abrupt changes in the reaction pathway. This study combines theory and experiment to …
us
(code pays fourni par la source)
Accès ouvert
2026
software
OpenAlex
Alexey V. Akimov, Mohammad Shakiba, Daeho Han, Brendan Smith et autres
Libra is a modular software for quantum nonadiabatic dynamics methodology development and applications. It implements a range of quantum, quantum-classical, and semiclassical methodologies for modeling excited states and quantum nonadiabatic processes, including but not limited to a variety of trajectory surface hopping, …
us, jp, cn, it, fr, hu, in
(code pays fourni par la source)
Accès ouvert
2025
preprint
OpenAlex
Ziying Cao, Victor A. Suarez, Joshua S. Kretchmer
In this work, we aim to incorporate explicit nuclear quantum effects into the mapping approach to surface hopping (MASH). To accomplish this goal, we develop an extension of MASH using the ring-polymer (RP) formalism, which we term RP-MASH. Within RP-MASH, the nonadiabatic …
us
(code pays fourni par la source)
Accès ouvert
2025
preprint
OpenAlex
Waêl Iskandar, Yi-Siang Wang, Victor A. Suarez, Matthew C. Rohan et autres
Ionizing radiation can trigger ultrafast proton transfer, a central mechanism in many chemical and biological functions, that in turn can enhance or suppress electron relaxation processes and consequently cause abrupt changes in the reaction pathway. This study combines theory and experiment to …
us
(code pays fourni par la source)