科研项目:
螯合剂组合增强重金属解毒的理论与实验研究,2025
Data-driven Approaches for Design, Synthesis and Application of Metal-based Functional Materials,2024
论文成果:
1. Lanthanide-Dependent Photochemical and Photophysical Properties of Lanthanide-Anthracene Complexes: Experimental and Theoretical Approaches. Wu L, Huang XD, Li W, Cao X, Fang WH, Zheng LM, Dolg M, Chen X, JACS Au. 2024 Sep 9;4(9):3606-3618. doi: 10.1021/jacsau.4c00540.
2. Energy near-degeneracy driven covalency analyzed by a two-electron two-orbital model. M. Dolg, Commun. Comput. Chem. 7 (2025) 161--170.
3. Unveiling nonadiabatic pathways in small molecule activation: dinuclear uranium-mediated H2 and N2 bond cleavage. L. Wu, X. Zhang, X. Cao, W. Fang, M. Dolg, X. Chen, Angew. Chem. Int. Ed. (2025) e202507416.
4. Structures and relative stabilities of An(IV)-DOTA complexes from first principles and ab initio calculations. X. Cao, S. Lekat, M. Dolg, J. Phys. Chem. Lett. 26 (2025) 8216--8226.
5. Incremental scheme for high level electronic correlation calculations of large molecular clusters. J. Zhang, X. Cao, M. Dolg, Mol. Phys. (2025), https://doi.org/10.1080/00268976.2025.2553619, published online.
6. Ab initio evaluation of the Gibbs energies of hydration of selected tetravalent lanthanide and actinide ions. M. Dolg, X. Cao, Mol. Phys. (2025), accepted on September 15, 2025.
7. Quantum chemical studies on chelator combination in Hg2+, Pb2+ and UO22+ poisonings. M. Dolg, X. Cao, Comput. Theor. Chem. 1256 (2026) 115599.
著作成果:
曹晓燕,方维海,M.多尔格,相对论量子化学基础,[专著],科学出版社,2013
energy-consistent (ab initio) pseudopotentials