完整论文列表见：Hao Su (0000-0002-0178-6610) (orcid.org)

1. Hao Su, Marten S. G. Ahlquist*

Nonbonded Zr4+ and Hf4+ Models for Simulations of Condensed Phase Metal–Organic Frameworks. J. Phys. Chem. C, 2021, 125, 11, 6471–6478.

2. Hao Su, Binju Wang* and Sason Shaik*

Quantum-Mechanical/Molecular-Mechanical Studies of CYP11A1-Catalyzed Biosynthesis of Pregnenolone from Cholesterol Reveal a C–C Bond Cleavage Reaction That Occurs by a Compound I-Mediated Electron Transfer

J. Am. Chem. Soc., 2019, 141, 51, 20079–20088.

3. Hao Su, Guangcai Ma and Yongjun Liu*

Theoretical Insights into the Mechanism and Stereoselectivity of Olefin Cyclopropanation Catalyzed by Two Engineered Cytochrome P450 Enzymes

Inorg. Chem., 2018, 57, 11738-11745.

4. Hao Su, Guangcai Ma and Yongjun Liu*

Quantum Mechanics/Molecular Mechanics Study on the Catalytic Mechanism of Non-Heme Dioxygenase AsqJ

ACS Catal., 2017, 7, 5534–5543.

5. Hao Su, Xiang Sheng and Yongjun Liu*

Exploring the Substrate Specificity and Catalytic Mechanism of Imidazolonepropionase (HutI) from Bacillus subtilis.

Phys. Chem. Chem. Phys., 2016,18, 27928-27938.

6. Hao Su, Xiang Sheng and Yongjun Liu*

Insights into the Catalytic Mechanism of N-acetylglucosaminidase Glycoside Hydrolase from Bacillus subtilis: a QM/MM study.

Org. Biomol. Chem., 2016, 14, 3432–3442.

7. Hao Su, Lihua Dong and Yongjun Liu*

A QM/MM study of the catalytic mechanism of α-1, 4-glucan lyase from the red seaweed Gracilariopsis lemaneiformis.

RSC Adv., 2014, 4, 54398-54408.

8. Haibo Wu, Hao Su, Erik Schulze, et al. M？rten S. G. Ahlquist and Pher G. Andersson*

Site- and Enantioselective Iridium-Catalyzed Desymmetric Mono-Hydrogenation of 1,4-Dienes.

Angew. Chem. Int. Ed. 2021, 60,19428–19434.

9. Jianping Yang, Luca Massaro, Suppachai Krajangsri, Thishana Singh, Hao Su, Emanuele Silvi, Sudipta Ponra, Lars Eriksson, Marten S. G. Ahlquist, and Pher G. Andersson* Combined Theoretical and Experimental Studies Unravel Multiple Pathways to Convergent Asymmetric Hydrogenation of Enamides.

J. Am. Chem. Soc. 2021, 143, 21594-21603.