1. A comparative study of the xDH-PBE0 and DSD-PBEPBE-D3BJ doubly hybrid density functionals. (17th April 2016) Authors: Su, Neil Qiang; Xu, Xin Journal: Molecular physics Issue: Volume 114:Number 7/8(2016) Page Start: 1207 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Accurate potential energy surfaces for hydrogen abstraction reactions: A benchmark study on the XYG3 doubly hybrid density functional. Issue 27 (7th August 2017) Authors: Chen, Jun; Su, Neil Qiang; Xu, Xin; Zhang, Dong H. Journal: Journal of computational chemistry Issue: Volume 38:Issue 27(2017) Page Start: 2326 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. Analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. Issue 20 (16th May 2013) Authors: Su, Neil Qiang; Zhang, Igor Ying; Xu, Xin Journal: Journal of computational chemistry Issue: Volume 34:Issue 20(2013) Page Start: 1759 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
4. Approximate functionals in hypercomplex Kohn–Sham theory. (1st March 2022) Authors: Su, Neil Qiang Journal: Electronic structure Issue: Volume 4:Number 1(2022) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
5. Beyond energies: geometry predictions with the XYG3 type of doubly hybrid density functionals. Issue 96 (28th September 2016) Authors: Su, Neil Qiang; Xu, Xin Journal: Chemical communications Issue: Volume 52:Issue 96(2016) Page Start: 13840 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Erratum: analytic derivatives for the XYG3 type of doubly hybrid density functionals: Theory, implementation, and assessment. Issue 27 (29th July 2013) Authors: Su, Neil Qiang; Zhang, Igor Ying; Xu, Xin Journal: Journal of computational chemistry Issue: Volume 34:Issue 27(2013) Page Start: 2398 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Introductory lecture: when the density of the noninteracting reference system is not the density of the physical system in density functional theory. (21st October 2020) Authors: Jin, Ye; Su, Neil Qiang; Chen, Zehua; Yang, Weitao Journal: Faraday discussions Issue: Volume 224(2020) Page Start: 9 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Localized orbital scaling correction for systematic elimination of delocalization error in density functional approximations. Issue 2 (6th September 2017) Authors: Li, Chen; Zheng, Xiao; Su, Neil Qiang; Yang, Weitao Journal: National science review Issue: Volume 5:Issue 2(2018) Page Start: 203 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Perturbative treatment of anharmonic vibrational effects on bond distances: An extended langevin dynamics method. Issue 6 (29th December 2013) Authors: Shen, Tonghao; Su, Neil Qiang; Wu, Anan; Xu, Xin Journal: Journal of computational chemistry Issue: Volume 35:Issue 6(2014) Page Start: 467 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Revealing intrinsic spin coupling in transition metal-doped graphene. Issue 26 (27th June 2022) Authors: Zhou, Han; Hu, Xiuli; Fang, Wei-Hai; Su, Neil Qiang Journal: Physical chemistry chemical physics Issue: Volume 24:Issue 26(2022) Page Start: 16300 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗