Topics

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

Structure 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 (For > 700 applications: ABCluster Applications):

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

Electronic Structure Theory

Projected hybrid orbital (PHO): A powerful QM/MM method to treat QM/MM systems with covalent bonds across QM/MM boundary:

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

Many-body energy decomposition analysis (MB-EDA):

Excited energy decomposition analysis:

Multi-state density functional theory (MS-DFT):

Molecular Integrals: Automatic code generation and optimization:

Incremental coupled cluster: For accurate calculations of large molecules:

AI for Chemistry

CPPCGM: Idenfication and generation of cell-penetrating peptides:

SOGCN: Prediction of key properties of MR-TADF material:

AtomTyping: A lightweight tool for atom typing, which has been integrated into ABCluster source code:

Prediction of molecular properties using machine learning:

Materials Chemsitry

Inverted perovskite CsPbI2Br solar cell surface passivation treatment:

Ionic liquid clusters as separation materials (All clusters were searched by ABCluster):

MOF as hydrogen storage materials:

Graphene oxide as separation materials:

Selective catalysis of nitro-oxo compounds:

Catalytic thermal convension of ethanol:

Biochemistry and Biophysics

The allosteric regulation in light harvesting complex LHCII:

Antimicrobial peptides from marine lives:

Auxins:

Inorganic Chemistry

The first observation 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:

Organic Chemistry

Dispersion interactions determine the conformation of a large organic molecule:

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

Polymer Chemistry

Collaborations with polymer chemists: