Focus on the development of methods and alogirthms for theoretical chemistry and high performance scientific computing.

Structure Search and Prediction

ABCluster: The most popular software for molecular conformation search and cluster global optimization (Download):

An invited review for the theory of cluster structure prediction:

Some applications of ABCluster(More):

NWPEsSe: Global optimization for nano-sized clusters (Download):

Methods and Algorithms in Quantum Chemistry

Multi-state density functional theory:

Molecular Integrals: Automatic code generation and optimization:

Incremental coupled cluster: For accurate calculations of large molecules:

Machine Learning

Interpretable atom typing model (Github):

Atomic NMR chemical shift prediction model:

Simulations and Computations of Materials

Materials with special properties: Seperation (Ionic liquid clusters, graphene), hydrogen storage (MOF):

Heterogeneous catalysis: Selective catalysis of nitro-oxo compounds, thermal convension of ethanol:

Molecular Simulations of Biological Systems

Auxins, antimicrobial peptides:

Applications of Quatnum Chemistry

The first propose of "labile capping bonds": Confirmed by an experiment in 2017 (Chem. Eur. J. 2017, 23, 1110):

Dispersion interactions determine the conformation of a large organic molecule:

Mechanisms for C-H bond activation by metalic clusters or complexes:

The solution and coordination chemistry of lanthanides, actinides, and transition metals:

Collaborations with polymer chemists: