Qbics Applications

2025

• Angew. Chem. Int. Ed.* **2025**, *XX*, XX-XX. This paper uses Qbics to perform molecular dynamics simulation of monomer liquids appeared in dual-engineered DPP polymers.

• J. Comput. Chem. 2025, 46, e70114 This paper uses many-body energy decomposition analysis (MB-EDA) to analyze the complexation mechanism in LiH:nNH₃ (n=1-4) clusters. To use MB-EDA method with Qbics, please refer to MB-EDA tutorial.

2024

• Org. Electron. 2024, 132, 107097

• J. Chem. Phys. 2024, 160, 094705

• Mater. Today Chem. 2024, 36, 101980 In these 3 papers, Qbics was applied to calculate wavefunctions of some passivators used in the treatment of inverted CsPbI₂Br perovskite surface. The wavefunctions were used to do electrostatic potential (ESP) analysis.

2023

• Nat. Plants 2023, 9, 1547 This paper reveals the allosteric regulation mechanism of the major light-harvesting complex of photosystem II (LHCII). Qbics uses TSO-DFT (See tutorials for excited states and diabatic states.) to calculate the coupling between 2 excited states of LHCII core and this coupling is in highly agreement with the experimentally-measured fluorescence decay rate!