Selected publications
- "Free energy calculation of water addition coupled to reduction of aqueous RuO4-", Yoshitaka Tateyama, Jochen Blumberger, Takahisa Ohno, and Michiel Sprik, J. Chem. Phys. 126, 204506 (2007).
- "Real-time propagation time-dependent density functional theory study on the ring-opening transformation of the photoexcited crystalline benzene", Yoshitaka Tateyama, Norihisa Oyama, Takahisa Ohno, and Yoshiyuki Miyamoto, J. Chem. Phys. 124, 124507 (2006).
- Ab initio molecular dynamics simulation of redox reactions in solution, Jochen Blumberger, Yoshitaka Tateyama, and Michiel Sprik, Comp. Phys. Comm. 169, 256-261 (2005).
- "Density-functional molecular-dynamics study of the redox reactions of two anionic, aqueous transition-metal complexes", Yoshitaka Tateyama, Jochen Blumberger, Michiel Sprik, and Ivano Tavernelli, J. Chem. Phys. 122, 234505 (2005).
- "Stability and clusterization of hydrogen-vacancy complexes in alpha-Fe: An ab-initio study", Yoshitaka Tateyama, and Takahisa Ohno, Phys. Rev. B67, 174105 (2003).
- "Atomic-scale effects of hydrogen in iron toward hydrogen embrittlement: Ab-initio study", Yoshitaka Tateyama, and Takahisa Ohno, ISIJ Int. 43, 573 (2003)
- "Proposed synthesis path for heterodiamond BC2N", Y. Tateyama, T. Ogitsu, K. Kusakabe, S. Tsuneyuki, and S. Itoh, Phys. Rev. B55, R10161-R10164 (1997).
- "Constant-pressure first-principles studies on the transition states of the graphite-diamond transformation", Y. Tateyama, T. Ogitsu, K. Kusakabe, and S. Tsuneyuki, Phys. Rev. B54, 14994-15001 (1996).
Selected presentations
- Yoshitaka Tateyama: Density-functional constrained molecular dynamics energy gap (DF-CMD-EG) method for free energy calculation of chemical reaction coupled to electron transfer, FADFT symposium, ISSP, The University of Tokyo (Kashiwa, Japan), 2007 8/1-3.
- Yoshitaka Tateyama: First-principles MD techniques for free energy analysis of redox reactions in solution, The 9th Asian Workshop on First-Principles Electronic Structure Calculations, Korean Institute for Advanced Study [KIAS], (Seoul, Korea), 2006 11/6-8
- Yoshitaka Tateyama: Photoexcitation induced electron-ion dynamics by real-time propagation TDDFT, CECAM workshop eNew developments for first-principles molecular dynamics simulations in condensed matter and molecular physics, CECAM (Lyon, France), 2006 5/15-18