Zobrazeno 1 - 8
of 8
pro vyhledávání: '"Kunni Lin"'
Publikováno v:
Journal of Chemical Theory and Computation. 18:5837-5855
The machine learning approaches are applied in the dynamical simulation of open quantum systems. The long short-term memory recurrent neural network (LSTM-RNN) models are used to simulate the long-time quantum dynamics, which are built based on the k
Publikováno v:
The Journal of Physical Chemistry Letters. 13:661-668
The ultrafast nonadiabatic internal conversion in azomethane is explored by the on-the-fly trajectory surface-hopping simulations of photoinduced dynamics and femtosecond transient absorption (TA) pump-probe (PP) spectra at three electronic-structure
Publikováno v:
Physical Chemistry Chemical Physics. 24:26190-26199
The photoisomerization mechanism of biliverdin chromophores under different constrained conditions was explored by nonadiabatic dynamics simulation.
Publikováno v:
The journal of physical chemistry letters.
The long short-term memory recurrent neural network (LSTM-RNN) approach is applied to realize the trajectory-based nonadiabatic dynamics within the framework of the symmetrical quasi-classical dynamics method based on the Meyer-Miller mapping Hamilto
The photoisomerization mechanism of the chromophore of bacterial biliverdin (BV) phytochromes is explored with the nonadiabatic dynamics simulation by using the on-the-fly trajectory surface-hopping method at the semi-empirical OM2/MRCI level. Partic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::40f2955069940b1fbd3b4bcf055b4d58
https://doi.org/10.26434/chemrxiv-2022-xg8zw
https://doi.org/10.26434/chemrxiv-2022-xg8zw
The recurrent neural network with the long short-term memory cell (LSTM-NN) is employed to simulate the long-time dynamics of open quantum systems. The bootstrap method is applied in the LSTM-NN construction and prediction, which provides a Monte Car
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::57380685ed2b5afedabadab3c98ee2f1
http://arxiv.org/abs/2108.01310
http://arxiv.org/abs/2108.01310
Publikováno v:
Chemosphere. 281:130831
The understanding of the photochemistry of antibiotic compounds is important because it gives the direct information on the possible environmental pollution caused by them. Due to their large size, the theoretical studies of their excited-state react
Publikováno v:
Journal of Physical Chemistry Letters; 10/21/2021, Vol. 12 Issue 41, p10225-10234, 10p