| 1. |
Haruyuki Nakano, Takahito Nakajima, Takao Tsuneda, Kimihiko Hirao, Recent advances in ab initio, density functional theory, and relativistic electronic structure theory, Elsevier, 10.1016/B978-044451719-7/50063-9, 507-557, 2005.12, This chapter focuses on development of abinitio multireference-based perturbation theory, exchange and correlation functionals in density functional theory, and molecular theory including relativistic effects. The new developed methodologies in quantum chemistry, particularly the multireference-based perturbation theory for describing chemical reactions and excited states, relativistic molecular theory to treat heavy elements, parameter-free (less) and long-range corrected (LC) exchange and correlation functionals in density functional theory, highly efficient algorithms for calculating molecular integrals over generally contracted Gaussians, etc. UTCHEM is a research product of work to develop new and better theoretical methods in quantum chemistry. Most of the codes have been developed recently by Hirao's group at the University of Tokyo. The basic philosophy behind UTCHEM is to develop methods that allow an accurate and efficient computational chemistry of electronic structure problems for molecular systems in both the ground and excited states. UTCHEM also contains codes for well-developed methods such as MPn, CI, and CC, etc., which are standard in most quantum chemistry programs.. |
| 2. |
Jun Ichi Saito, Kuniaki Ara, Ken Ichiro Sugiyama, Hiroshi Kitagawa, Haruyuki Nakano, Kan Ogata, Naoki Yoshioka, Study on chemical reactivity control of liquid sodium - Development of nano-fluid and its property, and applicability to FBR plant, 10.1115/ICONE16-48367, 559-563, 2008.12, Liquid sodium is used as the coolant of the fast breeder reactor (FBR). A weak point of sodium is a high chemical reactivity with water or oxygen. So an idea of chemical reactivity suppression of liquid sodium itself is proposed. The idea is that nano-meter size particles (hereafter called nano-particles) are dispersed in liquid sodium, and an atomic interaction which is generated between nano-particle and sodium atoms is applied to suppress the chemical reactivity. We call sodium that has dispersed the nano-particle a Nano-fluid. Three key technologies which are the trial manufacture of Nano-fluid, the reaction property of the Nano-fluid and applicability of Nano-fluid to FBR Plant have been carried out to develop the Nano-fluid.. |
| 3. |
Multireference theory
H. Nakano
Computational Science of Molecular Systems--Dynamics and Structure of many-electron and many-atom systems--, Computational Science and Engineering Vol.6 edited by M. Sasai (Kyoritsu, Tokyo, 2010), pp. 71-95.  |
| 4. |
中野晴之、他多数, 応用数学ハンドブック, 丸善，東京, pp. 321-331
分子軌道法と線形代数, 2005.03. |
| 5. |
H. Nakano, T. Nakajima, T. Tsuneda, K. Hirao, Theory and Applications of Computational Chemistry: The First 40 Years, Elsevier, Amsterdam, pp. 507-557
Recent advances in ab initio, density functional theory, and relativistic electronic structure theory, 2005.12. |
| 6. |
H. Nakano, M. Yamanishi, and K. Hirao, Trends in Chem. Phys., Poojapura, Trivandrum, Vol. 6, 167-214 (1997)
Multireference Moller-Plesset method: Accurate description of electronic states and their chemical interpretation, 1997.12. |
| 7. |
K. Hirao, K. Nakayama, T. Nakajima, and H. Nakano, Computational Chemistry, World Scientific, Singapore, Vol. 4, pp. 227-270
Recent Advances in Multireference Moller-Plesset Method, 1999.01. |
| 8. |
H. Nakano, N. Otsuka, and K. Hirao, Recent Advances in Computational Chemistry, World Scientific, Singapore, Vol. 4, Recent Advances in Multireference Methods, pp. 131-160
Analytic energy gradients for second-order multireference perturbation theory, 1999.01. |
| 9. |
H. Nakano, K. Sorakubo, K. Nakayama, and K. Hirao, Valence Bond Theory, Elsevier, Amsterdam, Theoretical and Computational Chemistry, Vol. 10, pp. 55-77
Complete active space valence bond (CASVB) method and its application to chemical reactions, 2001.01. |
