1. A computational study on the kinetics of pyrolysis of isopropyl propionate as a biodiesel model: DFT and ab initio investigation. (1st December 2020) Authors: Shiroudi, Abolfazl; Hirao, Kimihiko; Yoshizawa, Kazunari; Altarawneh, Mohammednoor; Abdel-Rahman, Mohamed A.; El-Meligy, Asmaa B.; El-Nahas, Ahmed M. Journal: Fuel Issue: Volume 281(2020) Page Start: Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
2. Accelerated long‐range corrected exchange functional using a two‐gaussian operator combined with one‐parameter progressive correlation functional [LC‐BOP(2Gau)]. Issue 1 (19th November 2018) Authors: Song, Jong‐Won; Hirao, Kimihiko Other Names: Bowman Joel guestEditor.; Hirao Kimihiko guestEditor.; Musaev Jamal guestEditor.; Nakatsuji Hiroshi guestEditor.; Sakaki Shigeyoshi guestEditor. Journal: Journal of computational chemistry Issue: Volume 40:Issue 1(2019) Page Start: 105 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
3. 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) ↗
4. 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) ↗
5. Correlation functional in screened‐exchange density functional theory procedures. Issue 27 (18th July 2017) Authors: Chan, Bun; Kawashima, Yukio; Hirao, Kimihiko Journal: Journal of computational chemistry Issue: Volume 38:Issue 27(2017) Page Start: 2307 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
6. Electronic transport investigation of redox-switching of azulenequinones/hydroquinones via first-principles studies. Issue 32 (5th August 2019) Authors: Haidar, El-Abed; Tawfik, Sherif Abdulkader; Stampfl, Catherine; Hirao, Kimihiko; Yoshizawa, Kazunari; El-Demerdash, Safinaz H.; Nakajima, Takahito; El-Nahas, Ahmed M. Journal: Physical chemistry chemical physics Issue: Volume 21:Issue 32(2019) Page Start: 17859 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
7. Excitation energies expressed as orbital energies of Kohn–Sham density functional theory with long‐range corrected functionals. Issue 14 (28th February 2020) Authors: Hirao, Kimihiko; Chan, Bun; Song, Jong‐Won; Bhattarai, Kamala; Tewary, Subrata Journal: Journal of computational chemistry Issue: Volume 41:Issue 14(2020) Page Start: 1368 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
8. Long‐range corrected density functionals combined with local response dispersion: A promising method for weak interactions. Issue 27 (1st August 2013) Authors: Kar, Rahul; Song, Jong‐Won; Sato, Takeshi; Hirao, Kimihiko Journal: Journal of computational chemistry Issue: Volume 34:Issue 27(2013) Page Start: 2353 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
9. Long‐range corrected functionals satisfy Koopmans' theorem: Calculation of correlation and relaxation energies. Issue 11 (8th January 2013) Authors: Kar, Rahul; Song, Jong‐Won; Hirao, Kimihiko Journal: Journal of computational chemistry Issue: Volume 34:Issue 11(2013) Page Start: 958 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗
10. Long‐range correction for density functional theory. (12th August 2014) Authors: Tsuneda, Takao; Hirao, Kimihiko Journal: Wiley interdisciplinary reviews Issue: Volume 4:Number 4(2014:Jul./Aug.) Page Start: 375 Record Type: Journal Article View Content: Available online (eLD content is only available in our Reading Rooms) ↗