News

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“. 

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.

Please join me in welcoming Jialong, Zihan, and Shurun to our group! Hope to work together and make scientific progress!

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”)

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. (accepted) DOI: 10.1021/acs.jpclett.5c00714

Congrats to Hao and Yitian on the acceptance of short-for-long machine-learning for nonadiabatic dynamics by J. Chem. Theory Comput.! This paper introduces a practical way to estimate memory time in non-Markovian dynamics of reduced density matrix and also compares several ML methods and physics-based methods. 

• Hao Zeng, Yitian Kou, Xiang Sun*, How Sophisticated Are Neural Networks Needed to Predict Long-Term Nonadiabatic Dynamics? J. Chem. Theory Comput. (2024) https://pubs.acs.org/doi/10.1021/acs.jctc.4c01223
  

Xiang was invited by Prof. Laura Gagliardi (Editor-in-Chief of JCTC) to serve as a member of the Editorial Advisory Board of the Journal of Chemical Theory and Computation (JCTC) starting in January 2025. 

Xiang gives an online talk at MolSSI workshop: “Machine-Learning in Quantum and Nonadiabatic Dynamics”, August 16, 2024, organized by Alexey Akimov from University at Buffalo, SUNY. 

https://quantum-dynamics-hub.github.io/MolSSI_workshop2024/

 

Congratulations to Zengkui and Domi on the recently accepted manuscript on the PyCTRAMER package for calculating CT rate constants by J Chem Phys!

Zengkui Liu, Dominkus Brian, Xiang Sun, PyCTRAMER: A Python Package for Charge Transfer Rate Constant of Condensed-Phase Systems from Marcus Theory to Fermi’s Golden Rule, J. Chem. Phys. 161, 064101 (2024).

 

Xiang gives an invited talk at the 15th National Conference of Theoretical and Computational Chemistry (NCTCC) at Changchun, Jilin.

Xiaofang also attended the conference.