News

We are glad to have Yiqun Cui, Samuel Xu, and Kangqi Yang here to join our team for the summer research. Welcome!

Congrats to Brian Liu on winning the Honors Degree in Chemistry! His undergraduate thesis is “Advancing Quantum Dynamics Simulations: A Comparative Study of Dynamical Methods for the Spin-Boson Model”.

We are excited to welcome Xu Gong and Can Deng to our group as part of the NET Master’s program. The NET program is a graduate program jointly offered by NYU and ECNU, and our group is affiliated with the Precision Spectroscopy Lab of ECNU.

Congrats, our paper on semiclassical time-convolution and time-convolutionless quantum master equations was accepted by The Journal of Chemical Physics!

Xiang Sun, Zengkui Liu, Semiclassical Approaches to Perturbative Time-Convolution and Time-Convolutionless Quantum Master Equations for Electronic Transitions in Multistate Systems, J. Chem. Phys. (accepted).

Congratulations to Zengkui and Zailing on the acceptance of the all-atom IMT for multi-state systems by J. Chem. Theory Comput.!

Zengkui Liu, Zailing Song, Xiang Sun, All-Atom Photoinduced Charge Transfer Dynamics in Condensed Phase via Nonlinear-Response Instantaneous Marcus Theory, J. Chem. Theory Comput. (DOI: 10.1021/acs.jctc.4c00010)

Welcome to attend the 2024 International Symposium on Computational Molecular Science and Machine Learning, June 29-July 1, 2024, NYU Shanghai.

Symposium link: https://computational-chemistry-conference.shanghai.nyu.edu/

About the Symposium

This symposium focuses on the recent development in computational molecular science as well as applications of machine learning methods in related fields. The topics covered include electronic structure theory, chemical dynamics, biological systems and materials as well as related developments of machine learning methods in these areas. The symposium aims to provide an advanced platform for exchange and collaboration among international and domestic scholars. The gathering of an outstanding group of scholars with expertise in related fields will help cultivate novel research ideas and develop new methodologies for the most challenging problems in these topics. The symposium will also provide excellent learning experiences for attending young scholars and students who are working in related areas. The symposium is sponsored by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai and Shanghai Frontiers Science Center of Artificial Intelligence and Deep Learning at NYU Shanghai.

Date: June 29-July 1, 2024

Venue: NYU Shanghai | 567 West Yangsi Road, Pudong New District, Shanghai, China

Contact Email: shanghai.compuchem@nyu.edu

Congratulations to group alumni Haorui Hu on accepting New York University! We wish him to have a successful graduate study at NYU!

Congratulations to our group alumni Gustave Li at NYU Shanghai, who recently accepted an offer from Caltech! We wish him to have a successful graduate study at Caltech!

Congratulations! The Journal of Chemical Physics accepted our paper on Generalized Nonequilibrium Fermi’s Golden Rule for Multiple States!

• Xiang Sun, Xiaofang Zhang, Zengkui Liu, Generalized Nonequilibrium Fermi’s Golden Rule and Its Semiclassical Approximations for Electronic Transitions between Multiple States, J. Chem. Phys. (accepted)

Xiang is appointed to the Editorial Advisory Board of The Journal of Chemical Physics for a three-year term beginning 1 January 2024.