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:
🔥 To download ABCluster, please visit: ABCluster
🔥 To learn how to use ABCluster, please visit: ABCluster Manual
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:
🔥 To use PHO-QM/MM, please download Qbics and see QM/MM method in Qbics
Target state optimization (TSO): Powerful DFT for excited and diabatic states:
🔥 To use TSO-DFT, please download Qbics and see tutorials for excited states and diabatic states.
Many-body energy decomposition analysis (MB-EDA):
🔥 To use MB-EDA, please download Qbics and see MB-EDA tutorial.
Excited energy decomposition analysis:
Multi-state density functional theory (MS-DFT):
Molecular Integrals: Automatic code generation and optimization:
🔥 The source code of these papers has been integrated into Qbics.
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: