80 citations · 185 across the 3 of their papers we have counts for
3 papers
physics.chem-ph2022★ 28 cited
INAQS, a generic interface for non-adiabatic QM/MM dynamics: Design, implementation, and validation for GROMACS/Q-CHEM simulations
D. Vale Cofer-Shabica, Maximilian F. S. J. Menger, Qi Ou +3
The accurate description of large molecular systems in complex environments remains an ongoing challenge for the field of computational chemistry. This problem is even more pronoun…
cond-mat.mtrl-sci2021★ 77 cited
Quantum-Electrodynamical Time-Dependent Density Functional Theory. I. A Gaussian Atomic Basis Implementation
Junjie Yang, Qi Ou, Zheng Pei +4
Inspired by the formulation of quantum-electrodynamical time-dependent density functional theory (QED-TDDFT) by Rubio and coworkers, we propose an implementation that uses dimensio…
physics.comp-ph2018★ 80 cited
Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation
Pengfei Li, Xiangyu Jia, Xiaoliang Pan +2
Free energy profile (FE Profile) is an essential quantity for the estimation of reaction rate and the validation of reaction mechanism. For chemical reactions in condensed phase or…