Zobrazeno 1 - 10
of 7 306
pro vyhledávání: '"Cyclobutanone"'
Autor:
Huaigui Li1, Yan Li1, Weidong Yuan1, Anling Qu1, Kang Chen1 kchen@njau.edu.cn, Yingguang Zhu1 ygzhu@njau.edu.cn
Publikováno v:
Green Synthesis & Catalysis. Aug2024, Vol. 5 Issue 3, p159-164. 6p.
Akademický článek
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Autor:
Lawrence, Joseph E., Ansari, Imaad M., Mannouch, Jonathan R., Manae, Meghna A., Asnaashari, Kasra, Kelly, Aaron, Richardson, Jeremy O.
In response to a community prediction challenge, we simulate the nonadiabatic dynamics of cyclobutanone using the mapping approach to surface hopping (MASH). We consider the first 500 fs of relaxation following photo-excitation to the S2 state and pr
Externí odkaz:
http://arxiv.org/abs/2402.10410
Autor:
Hutton, Lewis, Carrascosa, Andres Moreno, Prentice, Andrew W., Simmermacher, Mats, Runeson, Johan E., Paterson, Martin J., Kirrander, Adam
Publikováno v:
J. Chem. Phys. 160, 204307 (2024)
Using the recently developed multistate mapping approach to surface hopping (multistate MASH) method combined with SA(3)-CASSCF(12,12)/aug-cc-pVDZ electronic structure calculations, the gas-phase isotropic ultrafast electron diffraction (UED) of cycl
Externí odkaz:
http://arxiv.org/abs/2402.10195
Quantum dynamics simulations are becoming a standard tool for simulating photo-excited molecular systems involving a manifold of coupled states, known as non-adiabatic dynamics. While these simulations have had many successes in explaining experiment
Externí odkaz:
http://arxiv.org/abs/2402.09933
Owing to ring-strain, cyclic ketones exhibit complex excited-state dynamics with multiple competing photochemical channels active on the ultrafast timescale. While the excited-state dynamics of cyclobutanone after $\pi^{\ast}\leftarrow n$ excitation
Externí odkaz:
http://arxiv.org/abs/2402.09140
The comprehension of nonadiabatic dynamics in polyatomic systems relies heavily on the simultaneous advancements in theoretical and experimental domains. The gas-phase electron diffraction (GUED) technique has attracted widespread attention as a prom
Externí odkaz:
http://arxiv.org/abs/2402.08900
Autor:
Janoš, Jiří, Nunes, Joao Pedro Figueira, Hollas, Daniel, Slavíček, Petr, Curchod, Basile F. E.
Publikováno v:
J. Chem. Phys. 160, 144305 (2024)
This work is part of a prediction challenge that invited theoretical/computational chemists to predict the photochemistry of cyclobutanone in the gas phase, excited at 200 nm by a laser pulse, and the expected signal that will be recorded during a ti
Externí odkaz:
http://arxiv.org/abs/2402.05801
For years, theoretical calculations and scalable computer simulations have complemented ultrafast experiments as they offer the advantage to overcome experimental restrictions and have access to the whole dynamics. This synergy between theory and exp
Externí odkaz:
http://arxiv.org/abs/2402.11090
Autor:
Hait, Diptarka, Lahana, Dean, Fajen, O. Jonathan, Paz, Amiel S. P., Unzueta, Pablo A., Rana, Bhaskar, Lu, Lixin, Wang, Yuanheng, Martinez, Todd J.
Publikováno v:
J. Chem. Phys. 160, 244101 (2024)
Simulations of photochemical reaction dynamics have been a challenge to the theoretical chemistry community for some time. In an effort to determine the predictive character of current approaches, we predict the results of an upcoming ultrafast diffr
Externí odkaz:
http://arxiv.org/abs/2402.10710