Research¶

Focus on the development of methods and alogrithms 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:

An invited review for the theory of cluster structure prediction:

Some applications of ABCluster (More ABCluster Applications):

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

QM/MM method development:

Target state optimization (TSO): Powerful DFT for excited and diabatic states:

Excited energy decomposition analysis:

Many-body energy decomposition analysis:

Molecular Integrals: Automatic code generation and optimization:

Incremental coupled cluster: For accurate calculations of large molecules:

Multi-state density functional theory:

Inverted perovskite CsPbI2Br solar cell surface passivation treatment:

Ionic liquid clusters as separation materials:

MOF as hydrogen storage materials:

Graphene oxide as separation materials:

Selective catalysis of nitro-oxo compounds:

Catalytic thermal convension of ethanol:

The allosteric regulation in light harvesting complex LHCII:

Antimicrobial peptides from marine lives:

Auxins:

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

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

Dispersion interactions determine the conformation of a large organic molecule:

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

Collaborations with polymer chemists: