Hui Li, Associate Professor
Department of Chemistry
University of Nebraska-Lincoln
Lincoln, Nebraska 68588 United States
hli4@unl.edu
Current Research:
Structural biology
Large-scale second-order perturbation theory (MP2) calculations are used to determine accurate active site structures in biological molecules. Such structural and energetics information can greatly help us understand the active site chemistry.
Department of Chemistry
University of Nebraska-Lincoln
Lincoln, Nebraska 68588 United States
hli4@unl.edu
Current Research:
Structural biology
Large-scale second-order perturbation theory (MP2) calculations are used to determine accurate active site structures in biological molecules. Such structural and energetics information can greatly help us understand the active site chemistry.
2011
Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation, Dejun Si and Hui Li
2010
Excited state geometry of photoactive yellow protein chromophore: A combined conductorlike polarizable continuum model and time-dependent density functional study, Yali Wang and Hui Li
2009
Energy Gradients in Combined Fragment Molecular Orbital and Polarizable Continuum Model (FMO/PCM) Calculation, Hui Li, Dmitri G. Federov, Takeshi Nagata, Kazuo Kitaura, Jan H. Jensen, and Mark S. Gordon
Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model, Yali Wang and Hui Li