Qbics Applications¶
2025¶
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¶
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!