preprint

1. 

   FermiLink: A Unified Agent Framework for Multidomain Autonomous Scientific Simulations

   Physics - Chemical Physics,Physics - Computational Physics

   Gang Meng, Andres Felipe Bocanegra Vargas, Xinwei Ji , 6 more authors, and Tao E. Li

   arXiv 2026 , arXiv:2604.03460.

   Data Code Site arXiv

2026

1. 

   Nonlinear Freezing of Vibrational Polariton Transport via Mesoscale Simulations

   Physics - Chemical Physics,Physics - Computational Physics

   Xinwei Ji and Tao E. Li

   Nano Lett. 2026 , 26 (38) , 13012–13018.

   Data Code Site arXiv

2. 

   Two-Dimensional IR–Raman Spectroscopy of Vibrational Polaritons: Role of Dipole Surfaces

   Xinwei Ji , Tomislav Begušić, and Tao E. Li

   J. Chem. Phys. 2026 , 164 (23) , 234116.

   Data Code arXiv

3. 

   MaxwellLink: A Unified Framework for Self-Consistent Light–Matter Simulations

   Xinwei Ji , Andres Felipe Bocanegra Vargas, Gang Meng, and Tao E. Li

   J. Chem. Theory Comput. 2026 , 22 (6) , 2725–2738.

   Data Code Site arXiv

2025

1. 

   Selective Excitation of IR-Inactive Modes via Vibrational Polaritons: Insights from Atomistic Simulations

   Xinwei Ji and Tao E. Li

   J. Phys. Chem. Lett. 2025 , 16 (20) , 5034–5042.

   Data Code arXiv

2. 

   On the Entanglement of Chromophore and Solvent Orbitals

   Xinwei Ji , Zheng Pei, Kim Ngan Huynh, 4 more authors, and Yihan Shao

   J. Chem. Phys. 2025 , 162 (6) , 064107.

   Code ChemRxiv

2023

1. 

   Evaluating the Transition State Stabilization/Destabilization Effects of the Electric Fields from Scaffold Residues by a QM/MM Approach

   Shengheng Yan, Xinwei Ji , Wei Peng, and Binju Wang

   J. Phys. Chem. B 2023 , 127 (19) , 4245–4253.