131. Assessment of the Performance of Optimally Tuned Range‐Separated Hybrid Functionals for Nuclear Magnetic Shielding Calculations. Issue 8 (9th July 2020) Authors: Prokopiou, Georgia; Autschbach, Jochen; Kronik, Leeor Journal: Advanced theory and simulations Issue: Volume 3:Issue 8(2020) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
132. Atomic Nb Anchoring on Graphdiyne as a New Potential Electrocatalyst for Nitrogen Fixation: A Computational View. Issue 12 (19th September 2019) Authors: Han, Xing‐Qi; Lang, Zhong‐Ling; Yan, Li‐Kai; Guan, Wei; Ci, Cheng‐Gang; Su, Zhong‐Min Journal: Advanced theory and simulations Issue: Volume 2:Issue 12(2019) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
133. Atomic‐Scale Investigations of H3BO3 and LiOH on Zr(0 0 0 1) Surface: A DFT Study. Issue 4 (8th February 2023) Authors: Ren, Lu; Suo, Xinkun; LI, Guofu; Guo, Qi; Ruan, Dianbo; Zhang, Dongyang; Xu, Jian Journal: Advanced theory and simulations Issue: Volume 6:Issue 4(2023) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
134. Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation. Issue 1 (30th November 2020) Authors: Haidar, El‐Abed; Tawfik, Sherif Abdulkader; Stampfl, Catherine; Hirao, Kimihiko; Yoshizawa, Kazunari; Nakajima, Takahito; Soliman, Kamal A.; El‐Nahas, Ahmed M. Journal: Advanced theory and simulations Issue: Volume 4:Issue 1(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
135. Attenuation of Redox Switching and Rectification in Azulenequinones/Hydroquinones after B and N Doping: A First‐Principles Investigation. Issue 1 (30th November 2020) Authors: Haidar, El‐Abed; Tawfik, Sherif Abdulkader; Stampfl, Catherine; Hirao, Kimihiko; Yoshizawa, Kazunari; Nakajima, Takahito; Soliman, Kamal A.; El‐Nahas, Ahmed M. Journal: Advanced theory and simulations Issue: Volume 4:Issue 1(2021) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
136. Axle Box Resonance Excitation Model Based on Wheelset Polygon and Its Resonance Characteristic Analysis in High‐Speed Train. Issue 12 (15th November 2022) Authors: Yi, Cai; Huo, Haoxiang; Liao, Xiaokang; Wang, Hao; Lin, Jianhui Journal: Advanced theory and simulations Issue: Volume 5:Issue 12(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
137. Band Gap Calculations for Thorium‐Doped LiCAF. Issue 10 (18th August 2022) Authors: Pimon, Martin; Mohn, Peter; Schumm, Thorsten Journal: Advanced theory and simulations Issue: Volume 5:Issue 10(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
138. Bandgap Engineering of Cesium Lead Halide Perovskite CsPbBr3 through Cu Doping. Issue 10 (27th July 2022) Authors: Wu, Qiaoqian; Li, Jinping; Xue, Shaoming; Zhao, Yiting; Liu, Fangchao; Huo, Qiuhong; Mi, Jun; Guan, ChengBo; Cong, Wei‐Yan; Lu, Ying‐Bo; Ren, Junfeng Journal: Advanced theory and simulations Issue: Volume 5:Issue 10(2022) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
139. Barrier Reduction of Lithium Ion Tunneling through Graphene with Hybrid Defects: First‐Principles Calculations (Adv. Theory Simul. 2/2018). Issue 2 (20th February 2018) Authors: Xin, Yanbo; Huang, Anping; Hu, Qi; Shi, Hongliang; Wang, Mei; Xiao, Zhisong; Zheng, Xiaohu; Di, Zengfeng; Chu, Paul K. Journal: Advanced theory and simulations Issue: Volume 1:Issue 2(2018) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
140. Barrier Reduction of Lithium Ion Tunneling through Graphene with Hybrid Defects: First‐Principles Calculations. Issue 2 (31st January 2018) Authors: Xin, Yanbo; Huang, Anping; Hu, Qi; Shi, Hongliang; Wang, Mei; Xiao, Zhisong; Zheng, Xiaohu; Di, Zengfeng; Chu, Paul K. Journal: Advanced theory and simulations Issue: Volume 1:Issue 2(2018) Page Start: n/a Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗