| Publications |
|
Basis set library Refereed Papers: current-2006 | 2005-2001 | 2000- | Review Articles and Books |
| Review Articles and Books |
| 23. |
Evaluation of Non-Linear Optical Properties of Large Conjugated Molecular Systems by Long-Range Corrected Density-Functional Theory H. Sekino, A. Miyazaki, J.-W. Song, and K. Hirao Computational Methods for Large Systems: Electronic Structure Approaches for Biotechnology and Nanotechnology, pp. 406-414 (2009) Edited by Jeffrey R. Reimers, John Wiley & Sons Inc (US) |
| 22. |
Relativistic multireference perturbation theory: Complete active-space second-order perturbation theory (CASPT2) with the four component Dirac Hamiltonian M. Abe, G. Gopakmar, T. Nakajima, and K. Hirao Radiation Induced Molecular Phenomena in Nucleic Acids: A Brief Introduction, pp. 157-177 (2008) Edited by M. K. Shukla and J. Leszczynski, Springer |
| 21. |
A new hybrid DFT functional--Accurate description of response properties and van der Waals interactions T. Tsuneda and K. Hirao Trends and Perspectives in Modern Computational Science, Vol. 6, pp. 155-164 (2006) Edited by G. Maroulis and T. Simos |
| 20. |
Recent development of relativistic molecular theory T. Nakajima and K. Hirao The Nature of the Chemical Bond Revisited, Vol. 136, pp. 965-986 (2005) Edited by W. Linert, Springer Verlag, Berlin |
| 19. |
UTChem--A program for ab initio quantum chemistry H. Nakano, T. Nakajima, T. Tsuneda, and K. Hirao Theory and Applications of Computational Chemistry: The First 40 Years: A Volume of Technical and Historical Perspectives, The First 40 Years: A Volume of Technical and Historical Perspectives, pp. 507-557 (2005) Edited by C. E. Dykstra, G. Frenking, K. S. Kim, and G. E. Scuseria, Elsevier. |
| 18. |
New keys for old keywords. Case studies within the updated paradigms of the hybridization and aromaticity F. Cimpoesu, K. Hirao, M. Ferbinteanu, Y. Fukuda, and W. Linert Monatshefte für Chemie, Vol. 136(6), pp. 1071-1085 (2005). |
| 17. |
Recent progress in relativistic electronic structure theory T. Yanai, T. Nakajima, Y. Ishikawa, and K. Hirao Recent Advances in Relativistic Molecular Theory, Recent Advances in Computational Chemistry, Vol. 5, pp. 221-246 (2004) Edited by K. Hirao and Y. Ishikawa |
| 16. |
UTChem-A program for ab initio quantum chemistry T. Yanai, H. Nakano, T. Nakajima, T. Tsuneda, S. Hirata, Y. Kawashima,Y. Nakao, M. Kamiya, H. Sekino, and K. Hirao Computational Science-ICCS 2003, Lecture Notes in Computer Science, pp. 84-95 (2003) Springer |
| 15. |
The spin Hamiltonian effective approach to the vibronic effects. Selected cases F. Cimpoesu, K. Hirao, N Stanica, and V. Chihaia Adv. Quantum Chem., 44, 274-288 (2003). |
| 14. |
The ab initio analysis of vibronic quantities application to inorganic stereochemistry F. Cimpoesu and K. Hirao Adv. Quantum Chem., 44, 369-387 (2003). |
| 13. |
Recent advances in multireference-based perturbation theory H. Nakano and K. Hirao Bull. Korean Chem. Soc., 24, 812-816 (2003). |
| 12. |
Recent advances in electronic structure theory T. Nakajima, T. Tsuneda, H. Nakano, and K. Hirao J. Theor. Comput. Chem., 1, 109-136 (2002). |
| 11. |
A transversing physical connection between kinetic, exchange, and correlation functionals T. Tsuneda and K. Hirao Reviews in Modern Quantum Chemistry, Vol. 1, pp. 684-718 (2002) Edited by K. D. Sen, World Scientific |
| 10. |
Complete active space valence bond (CASVB) method and its application to chemical reactions H. Nakano, K. Sorakubo, K. Nakayama, and K. Hirao Valence Bond Theory, pp. 55-77 (2002) Edited by D. Cooper, Elsevier |
| 9. |
Relativistic electronic structure theory T. Nakajima, T. Yanai, and K. Hirao J. Comput. Chem. 23, 847-860 (2002) |
| 8. |
Research activities of theoretical chemistry group at the University of Tokyo H. Nakano, T. Nakajima, T. Tsuneda, and K. Hirao THEOCHEM (Special Issue), 573, 91-128 (2001). |
| 7. |
Recent advances in multireference Møller-Plesset method K. Hirao, K. Nakayama, T. Nakajima, and H. Nakano Computational Chemistry, Vol. IV, pp. 227-270 (1999) Edited by J. Lesczynski, World Scientific |
| 6. |
Analytic energy gradients for second-order multireference perturbation theory H. Nakano, N. Otsuka, and K. Hirao Recent Advances in Multireference Methods, Recent Advances in Computational Chemistry, Vol. 4, pp. 131-160 (1999) Edited by K. Hirao. |
| 5. |
Molecular symmetry and transition state T. Taketsugu and K. Hirao Transition State Theory, pp. 45-63 (1999), Edited by T. Fueno, Kodansha-Gordon and Breach Publishers |
| 4. |
Retrospective Kenichi Fukui (1918-1998) K. Hirao Science, 279, 822 (1998). |
| 3. |
Multireference Møller-Plesset method: Accurate description of electronic states and their chemical interpretation H. Nakano, M. Yamanishi, and K. Hirao Research Trends in Theoretical Chemistry, 6, 167-214 (1997). |
| 2. |
Electronic structure theory K. Hirao Functionality of Molecular Systems, pp. 11-32 (1997) Edited by S. Nagakura, Springer |
| 1. |
Infrared photodissociation dynamics of ammonated ammonium cluster ions M. Ichihashi, J. Yamabe, K. Murai, S. Nonose, K. Hirao, and T. Kondow Structures and Dynamics of Clusters, pp. 389-395 (1996) Universal Academic Press, Inc, Tokyo |