1. Effect of axial molecules and linker length on CO2 adsorption and selectivity of CAU-8: a combined DFT and GCMC simulation study. Issue 21 (30th March 2021) Authors: Dang, Diem Thi-Xuan; Hoang, Hieu Trung; Doan, Tan Le Hoang; Thoai, Nam; Kawazoe, Yoshiyuki; Nguyen-Manh, Duc Journal: RSC advances Issue: Volume 11:Issue 21(2021) Page Start: 12460 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Mechano-chemical stability and water effect on gas selectivity in mixed-metal zeolitic imidazolate frameworks: a systematic investigation from van der Waals corrected density functional theory. Issue 3 (2nd January 2020) Authors: Dang, Diem Thi-Xuan; Nguyen, Huong Thi-Diem; Thoai, Nam; Kuo, Jer-Lai; Nguyen, Nhung Tuyet Thi; Nguyen-Manh, Duc Journal: Physical chemistry chemical physics Issue: Volume 22:Issue 3(2019) Page Start: 1598 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. The electronic structures and magnetic properties of mixed-valence Fe-based metal–organic VNU-15 frameworks: a theoretical study from linear response DFT+U calculations. Issue 57 (18th September 2020) Authors: Dang, Diem Thi-Xuan; Dong, Hieu Cao; Kawazoe, Yoshiyuki; Kuo, Jer-Lai; Nguyen-Manh, Duc Journal: RSC advances Issue: Volume 10:Issue 57(2020) Page Start: 34690 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗