1. A new method for the construction of coarse-grained models of large biomolecules from low-resolution cryo-electron microscopy data. Issue 19 (26th April 2019) Authors: Zhang, Yuwei; Xia, Kelin; Cao, Zexing; Gräter, Frauke; Xia, Fei Journal: Physical chemistry chemical physics Issue: Volume 21:Issue 19(2019) Page Start: 9720 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Aggregation-induced emission spectra of triphenylamine salicylaldehyde derivatives via excited-state intramolecular proton transfer revealed by molecular spectral and dynamics simulations. Issue 59 (18th November 2021) Authors: Zhang, Qing; Li, Yuanyuan; Cao, Zexing; Zhu, Chaoyuan Journal: RSC advances Issue: Volume 11:Issue 59(2021) Page Start: 37171 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Atomically dispersed Cu and Fe on N-doped carbon materials for CO2 electroreduction: insight into the curvature effect on activity and selectivity. Issue 70 (26th November 2020) Authors: Zhang, Yue; Fang, Lei; Cao, Zexing Journal: RSC advances Issue: Volume 10:Issue 70(2020) Page Start: 43075 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Catalytic coupling of CO2 with epoxide by metal macrocycles functionalized with imidazolium bromide: insights into the mechanism and activity regulation from density functional calculations. Issue 4 (4th January 2019) Authors: Li, Ping; Cao, Zexing Journal: Dalton transactions Issue: Volume 48:Issue 4(2018) Page Start: 1344 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Combined QM(DFT)/MM molecular dynamics simulations of the deamination of cytosine by yeast cytosine deaminase (yCD). Issue 13 (26th January 2016) Authors: Zhang, Xin; Zhao, Yuan; Yan, Honggao; Cao, Zexing; Mo, Yirong Journal: Journal of computational chemistry Issue: Volume 37:Issue 13(2016) Page Start: 1163 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Computational insight into excited states of the ring‐opening radicals from the pyrolysis of furan biofuels. Issue 9 (9th October 2018) Authors: Li, Yuanyuan; Gan, Yanzhen; Cao, Zexing Journal: Journal of computational chemistry Issue: Volume 40:Issue 9(2019) Page Start: 1057 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Covalent organic framework with high capacity for the lithium ion battery anode: insight into intercalation of Li from first-principles calculations. (15th March 2019) Authors: Fang, Lei; Cao, Xinrui; Cao, Zexing Journal: Journal of physics Issue: Volume 31:Number 20(2019) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Degradation of pesticides diazinon and diazoxon by phosphotriesterase: insight into divergent mechanisms from QM/MM and MD simulations. Issue 2 (20th December 2021) Authors: Fu, Yuzhuang; Zhang, Yuwei; Fan, Fangfang; Wang, Binju; Cao, Zexing Journal: Physical chemistry chemical physics Issue: Volume 24:Issue 2(2021) Page Start: 687 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Diels–Alder reactions of graphene oxides: greatly enhanced chemical reactivity by oxygen-containing groups. Issue 18 (20th April 2017) Authors: Tang, Shaobin; Wu, Weihua; Liu, Liangxian; Cao, Zexing; Wei, Xiaoxuan; Chen, Zhongfang Journal: Physical chemistry chemical physics Issue: Volume 19:Issue 18(2017) Page Start: 11142 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Dynamic Locking of Interfacial Side Reaction Sites Promotes Aluminum‐Air Batteries Close to Theoretical Capacity. (29th December 2021) Authors: Huang, Yuanlin; Fang, Lei; Gu, Yu; Wang, Pingshi; Yan, Hao; Wang, Yanjie; Cao, Zexing; Tian, Zhaowu; Mao, Bingwei; Zhang, Li Journal: Advanced sustainable systems Issue: Volume 6:Number 3(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗