- "Efficient two-component relativistic method for large systems"
H. Nakai, AIP Conference Proceedings, 'Computational Chemistry (CC) symposium in 11th International Conference of Computational Methods in Sciences and Engineering (ICCMSE 2015)', 1702, 090030 (2015).
- "Special Issue: Seventh Congress of the International Society for Theoretical Chemical Physics"
H. Nakai, K. Yoshizawa, K. Ando, T. Nakajima, and E. J. Brändas, Int. J. Quant. Chem., the 7th Congress of the International Society for Theoretical Chemical Physics, 113, 171 (2013).
- "Development of divide-and-conquer quantum chemical code for biomolecules and nano materials"
M. Kobayashi, P. Saparpakorn, and H. Nakai, 31st Annual Conference of Japan Society for Simulation Technology, JSST 2012 (Kobe, Japan, 27-28 September, 2012), 330 (2012).
- "Construction of orbital-specific hybrid functional by imposing the linearity condition for orbital energies in density functional theory"
Y. Imamura, R. Kobayashi, and H. Nakai, Procedia Computer Science, International Conference on Computational Science, ICCS 2011 (Tsukuba, Japan, 1-3 June, 2011), 4, 1151 (2011).
- "Linear-scaling electronic-structure computation program based on divide-and-conquer method"
H. Nakai and M. Kobayashi, Procedia Computer Science, International Conference on Computational Science, ICCS 2011 (Tsukuba, Japan, 1-3 June, 2011), 4, 1145 (2011).
- "Atomization energy approach to the quantitative evaluation of catalytic activities of metal oxides during dehydrogenation of MgH2"
H. Hirate, M. Morinaga, H. Yukawa, and H. Nakai, J. Alloys Compd., 509S, S612 (2011).
- "Collision Reactions between CN and CnHm: Short-Time Fourier Transform Analysis of AIMD Simulation"
M. Tamaoki, D. Sakura, Y. Yamauchi, and H. Nakai, Astrochemistry: From Laboratory Studies to Astronomical Observations, 855, 315 (2006).
- "Theoretical Study on the Electronic Structure and Catalytic Activity of Metal Complex, Cluster, and Surface", March, 1992.