1. 纳米/微米材料的第一性原理计算和机器学习结构/特性预测。

2. 纳米储能材料的制备和结构设计：高性能锂电池结构设计/自修复锂电池技术

3. 多晶型结构预测和可控的晶体生长形貌预测。

Jinjin Li*, et al. A bee pupa-infilled honeycomb structure-inspired Li2MnSiO4 cathode for high volumetric energy density secondary batteries. ChemicalCommunications 55, 3582 (2019). (Cover Image)

Jinjin Li*, et al. Predicting the phase diagram of solid carbon dioxide at high pressure from first principles, NPJ Quantum Materials 4,10 (2019).

Jinjin Li*, et al. “A design aid for crystal growth engineering.” Progress in Materials Science 82, 1-38 (2016) (IF=32)

Jinjin Li*, et al. “Second-order many-body perturbation study on thermal expansion of solid carbon dioxide.” Journal of Chemical Theory and Computation 11, 224 (2015).

Jinjin Li*, et al. “A solid-solid phase transition in carbon dioxide at high pressures and intermediate temperatures.” Nature Communications 4, 2647 (2013).