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 (More ABCluster Applications):
NWPEsSe (Github): Global optimization for nano-sized clusters:
Electronic Structure Theory¶
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:
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:
Prediction of molecular properties using machine learning:
Materials Chemsitry¶
Inverted perovskite CsPbI:sub:2Br 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:
Biochemistry and Biophysics¶
The allosteric regulation in light harvesting complex LHCII:
Antimicrobial peptides from marine lives:
Auxins:
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:
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: