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):

Electronic Structure Theory

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:

Machine Learning

Interpretable drugs aqueous solubility prediction model (Github):

Interpretable atom typing model (Github):

Atomic NMR chemical shift prediction model:

Simulations and Experiments of Materials

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:

Molecular Simulations of Biological Systems

The allosteric regulation in light harvesting complex LHCII:

Antimicrobial peptides from marine lives:


Computational Inorganic Chemistry

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:

Physcial Organic Chemistry and Reaction Mechanisms

Dispersion interactions determine the conformation of a large organic molecule:

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

Computational Polymer Chemistry

Collaborations with polymer chemists: