11 citations · 34 across the 10 of their papers we have counts for
11 papers
Perspective on a challenge: predicting the photochemistry of cyclobutanone
Jiří Janoš, Nanna Holmgaard List, Andrew J. Orr-Ewing +37
This Perspective is part of a Special Topic that explored the maturity of nonadiabatic molecular dynamics for predicting photochemical processes. In 2023, a prediction challenge wa…
Chemistry-Enhanced Diffusion-Based Framework for Small-to-Large Molecular Conformation Generation
Yifei Zhu, Jiahui Zhang, Jiawei Peng +3
Obtaining 3D conformations of realistic polyatomic molecules at the quantum chemistry level remains challenging, and although recent machine learning advances offer promise, predic…
Super-resolution femtosecond electron diffraction reveals electronic and nuclear dynamics at conical intersections
Hui Jiang, Juanjuan Zhang, Tianyu Wang +9
Conical intersections play a pivotal role in excited-state quantum dynamics. Capturing transient molecular structures near conical intersections remains challenging due to the rapi…
The photodissociation dynamics and ultrafast electron diffraction image of cyclobutanone from the surface hopping dynamics simulation
Jiawei Peng, Hong Liu, Zhenggang Lan
The comprehension of nonadiabatic dynamics in polyatomic systems relies heavily on the simultaneous advancements in theoretical and experimental domains. The gas-phase electron dif…
Ultrafast Excited-State Energy Transfer in Phenylene Ethynylene Dendrimer: Quantum Dynamics with Tensor Network Method
Sisi Liu, Jiawei Peng, Peng Bao +2
Photo-induced excited-state energy transfer (EET) processes play an important role in the solar energy conversions. The phenylene ethynylene (PE) dendrimers display great potential…
Studies of Nonadiabatic Dynamics in the Singlet Fission Processes of Pentacene Dimer via Tensor Train Decomposition Method
Jiawei Peng, Deping Hu, Hong Liu +3
Singlet fission (SF) is a very significant photophysical phenomenon and possesses potential applications. In this work, we try to give the rather detailed theoretical investigation…
Realization of the Trajectory Propagation in the MM-SQC Dynamics by Using Machine Learning
Kunni Lin, Jiawei Peng, Chao Xu +2
The supervised machine learning (ML) approach is applied to realize the trajectory-based nonadiabatic dynamics within the framework of the symmetrical quasi-classical dynamics meth…
Automatic Evolution of Machine-Learning based Quantum Dynamics with Uncertainty Analysis
Kunni Lin, Jiawei Peng, Chao Xu +2
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 s…
Simulation of Open Quantum Dynamics with Bootstrap-Based Long Short-Term Memory Recurrent Neural Network
Kunni Lin, Jiawei Peng, Feng Long Gu +1
The recurrent neural network with the long short-term memory cell (LSTM-NN) is employed to simulate the long-time dynamics of open quantum system. The bootstrap method is applied i…
An automatic approach to explore multi-reaction mechanism for medium-sized bimolecular reactions via collision dynamics simulations and transition state searches
Qinghai Cui, Jiawei Peng, Chao Xu +1
We develop a broadly-applicable computational method for the automatic exploration of the bimolecular multi-reaction mechanism. The current methodology mainly involves the high-ene…
Performance of trajectory surface hopping method in the treatment of ultrafast intersystem crossing dynamics
Jiawei Peng, Yu Xie, Deping Hu +1
We carried out extensive studies to examine the performance of the fewest-switches surface hopping method in the description of the ultrafast intersystem crossing dynamic of variou…