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.

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2011

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Analytic energy gradients in combined second order Møller-Plesset perturbation theory and conductorlike polarizable continuum model calculation, Dejun Si and Hui Li

2010

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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

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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

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Smooth potential energy surface for cavitation, dispersion, and repulsion free energies in polarizable continuum model, Yali Wang and Hui Li