成果简介🤓：

主要采用第一性原理方法（如量子力学🙅🏽‍♀️、密度泛函理论和分子动力学等），结合实验，研究含能材料爆轰性能和稳定性、超硬陶瓷材料相变🧖🏿‍♂️、“自下而上”表面分子合成⏺、二氧化碳吸附等研究。

代表性论著💁🏽：

1. Dezhou Guo*, Shuangxi Song, Ruichun Luo, William A. Goddard III, Mingwei Chen, Kolan M. Reddy, Qi An. Grain Boundary Sliding and Amorphization are Responsible for the Reverse Hall-Petch Relation in Superhard Nanocrystalline Boron Carbide, Physical Review Letters, 2018, 121, 145504.

2. Zhiwen Zeng+, Dezhou Guo*+, Tao Wang, Qifan Chen, Adam Matej, Jianmin Huang, Dong Han, Qian Xu, Aidi Zhao, Pavel Jelínek, Dimas G. de Oteyza, Jean-Sabin McEwen, Junfa Zhu (共同一作). Chemisorption-Induced Formation of Biphenylene Dimer on Ag(111), Journal of American Chemical Society, 2021, 144, 723-732.

3. Kolan M. Reddy, Dezhou Guo*, Shuangxi Song, Chun Cheng, Jiuhui Han, Xiaodong Wang, Qi An, Mingwei Chen. Dislocation-mediated shear amorphization in boron carbide, Science Advances, 2021, 7, eabc6714.

4. Houqian Li, Dezhou Guo*, Nisa Ulumuddin, Nicholas R. Jaegers, Junming Sun, Bo Peng, Jean-Sabin McEwen, Jianzhi Hu, and Yong Wang. Elucidating the Cooperative Roles of Water and Lewis Acid-Base Pairs in Cascade C-C Coupling and Self-Deoxygenation Reactions, Journal of American Chemical Society Au, 2021, 1, 1471–1487.

5. Dezhou Guo*, Sergey V. Zybin, Andrew P. Chafin, William A. Goddard, III. Increasing Oxygen Balance Leads to Enhanced Performance in Environmentally Acceptable High-Energy Density Materials: Predictions from First-Principles Molecular Dynamics Simulations, ACS Applied Materials & Interfaces, 2022, 14, 5257-5264.

6. Dezhou Guo*, Qi An. Thermal Stability and Detonation Properties of Potassium 4,4-Bis(dinitromethyl)-3,3-azofurazanate, an Environmentally Friendly Energetic Three-Dimensional Metal–Organic Framework, ACS Applied Materials & Interfaces, 2018, 11, 1512-1519.

7. Dezhou Guo*, Qi An, Sergey V. Zybin, William A. Goddard III, Fenglei Huang. The Co-crystal of TNT/CL-20 Leads to Decreased Sensitivity toward Thermal Decomposition from First Principles Based Reactive Molecular Dynamics, Journal of Materials Chemistry A, 2015, 3, 5409.

8. Dezhou Guo*, Qi An. Transgranular Amorphous Shear Band Formation in Polycrystalline Boron Carbide, International Journal of Plasticity, 2019, 121, 218.

9. Rajamallu Karre+, Dezhou Guo*+, Shuangxi Song, Yixuan Hu, Yu Liu, Qiang Guo, Pan Liu, Xiaodong Wang, Qi An, Kolan Madhav Reddy(共同一作). Vacancy-driven shear localization in silicon nitride, Scripta Materialia, 2021, 190, 163-167.

10. Elif Tezel+; Dezhou Guo*+; Ariel Whitten; Genevieve Yarema; Maikon Freire; Reinhard Denecke; Jean-Sabin McEwen; Eranda Nikolla(共同一作). Elucidating the Role of B-Site Cations toward CO2 Activation in Perovskite-Based Solid Oxide Electrolysis Cells, Journal of The Electrochemical Society, 2022, 169, 034532.