Welcome Haoyuan, Yanxi, and Zhiqian to our group!
Please join me in welcoming undergraduate researchers Haoyuan, Yanxi, and Zhiqian to our group! Hope to work together and make scientific progress!
From the group
News
Our review paper on MSH model is accepted by JCTC!
Our invited review paper on the multistate harmonic (MSH) model for nonadiabatic dynamics in condensed phase has been accepted by JCTC!
- Zengkui Liu, Hao Zeng, Xiang Sun, Consistent and Generalizable Effective Model Hamiltonian Framework for Studying Nonadiabatic Dynamics in the Condensed Phase, *J. Chem. Theory Comput. * (DOI: 10.1021/acs.jctc.5c01586)
Xiang gives invited talk in Ultrafast Spectroscopy Meets AI Conference at Hong Kong
Xiang gives a talk on Photoinduced Charge Transfer Dynamics in the Condensed Phase in the When Ultrafast Spectroscopy Meets AI: Challenges and Opportunities Conference, organized by HKUST, December 5-7, 2025 at Hong Kong, China.
Xiang gives invited talk at 13th Conference on Statistical Mechanics of Complex Systems
Xiang gives an invited talk at the 13th Conference on Computational Statistical Mechanics of Complex Systems, organized by Shenzhen Bay Lab, at Shenzhen, Guangdong, Nov 7-9, 2025.
Congrats to Dr. Zengkui Liu on successful dissertation defense!
Congratulations to Zengkui Liu on passing the PhD thesis dissertation! Now, you may call him Dr. Liu!
Zengkui’s PhD dissertation is “Semiclassical Nonadiabatic Dynamics in the Condensed Phase: From Model Benchmarking to All-Atom Simulation for Electronic Spectroscopy“.
Xiang gives invited talk at 16th International Conference on Computational Nanoscience and New Energy Materials (CNNEM2025)
Xiang gives an invited talk at the 16th International Conference on Computational Nanoscience and New Energy Materials (CNNEM2025), at Changchun, Jilin, Sep 5-9, 2025.
We received Young Scientists Program (Category B) from NSFC!
I am glad to announce that we received the Young Scientists Program (Category B) – formerly known as the Excellent Young Scientists Program – from NSFC!
News from the NYU-ECNU Center for Computational Chemistry can be found here.
Welcome Jialong, Zihan, and Shurun to our group!
Please join me in welcoming Jialong, Zihan, and Shurun to our group! Hope to work together and make scientific progress!
Hao and Yitian’s invited paper on ML for wavefunction dynamics is accepted by Mol Phys!
Hao and Yitian’s contribution to the invited special issue for Zlatko Bačić Festschrift on machine-learning for wavefunction dynamics is accepted by Molecular Physics!
- Hao Zeng, Yitian Kou, Xiang Sun, Physics-Informed Neural Networks for Quantum Propagators in Wavepacket Dynamics, Mol. Phys. (DOI: 10.1080/00268976.2025.2501775). (Special Issue “Zlatko Bačić Festschrift”)
Zengkui’s linear spectra paper was accepted by JPCL!
Congratulations to Zengkui on the newly accepted manuscript by J. Phys. Chem. Lett. on simulating linear absorption spectroscopy for solution systems using all-atom nonadiabatic dynamics!
- Zengkui Liu, Xiang Sun, Direct All-Atom Nonadiabatic Semiclassical Simulations for Electronic Absorption Spectroscopy of Organic Photovoltaic Chromophore in Solution, J. Phys. Chem. Lett. (DOI: 10.1021/acs.jpclett.5c00714)