T. Kawai, S. Okada, Y. Miyamoto, and A. Oshiyama : " Carbon three-dimensional architecture formed by intersectional collision of graphene patches", Phys. Rev. B Vol. 72, 035428, 2005
Y. Rikiishi, Y. Kashino, H. Kusai, Y. Takabayashi, E. Kuwahara, Y. Kubozono, T. Kambe, T. Takenobu, Y. Iwasa, N. Mizorogi, S. Nagase, and S. Okada : " Metallic phase in the metal-intercalated higher fullerene Rb8.8(7) C84 ", Phys. Rev. B Vol. 71, 224118, 2005
A. Taniguchi and K. Shiraishi : "Surface reconstructions and stabilizing mechanism of the GaAs(311)A surfaceA. Taguchi and K. Shiraishi", Phys. Rev. B Vol. 71 art. no. 035349 , 2005
N. Umezawa, K. Shiraishi, T. Ohno, H. Watanabe, T. Chikow, K. Torii, K. Yamabe, H. Kitajima and T. Arikado : "First-principles studies of the intrinsic effect of nitrogen atoms on reduction in gate leakage current through Hf-based high-k dielectrics", Appl. Phys. Lett. Vol. 86, 143507 , 2005
S. Okada, R. Arita, Y. Matsuo, E. Nakamura, and H. Aoki, : "Electronic structure of stacked C60 shuttlecocks", Chem. Phys. Lett. Vol. 399, 157 - 161 , 2004
L. M. Ramaniah, M. Boero and M. Laghate, : "Tantalum-fullerene Clusters: A First-Principles Study of Static Properties and Dynamical Behavior", Phys. Rev. B Vol. 70, 035411, 2004
M. Uematsu, H. Kageshima, Y. Takahashi, S. Fukatsu, K. M. Itoh, and K. Shiraishi : "Correlated diffusion of silicon and boron in thermally grown SiO2", Appl. Phys. Lett. Vol. 85, 221 - 223 , 2004
M. Boero, A. Oshiyama and P. L. Silvestrelli, : "E' Centers in Silicon Dioxide: First Principles Molecular Dynamics Studies", Mod. Phys. Lett. B 18, 707-724, 2004
H. Kageshima, M. Uematsu, K. Akagi, S. Tsuneyuki, T. Akiyama, and K. Shiraishi : " Theoretical Study of Excess Si Emitted from Si-oxide/Si Interfaces", Jap. J. Appl. Phys. Part 1 Vol. 43, 8223-8226, 2004
S. Fukatsu, K. M. Itoh, M. Uematsu, H. Kageshima, Y. Takahashi, and K. Shiraishi : " Effect of Si/SiO2 Interface on Silicon and Boron Diffusion in Thermally Grown SiO2", Jap. J. Appl. Phys. Vol. 43, 7837 - 7842, 2004
M. Uematsu, H. Kageshima, Y. Takahashi, S. Fukatsu, K. M. Itoh, and K. Shiraishi : "Simulation of correlated diffusion of Si and B in thermally grown SiO2", J. Appl. Phys. Vol. 96, 5513 - 5519, 2004
K. Shiraishi, K. Yamada, K. Torii, Y. Akasaka, K. Nakajima, M. Konno, T. Chikyow, H. Kitajima, and T. Arikado : "Oxygen Vacancy Induced Substantial Threshold Voltage Shifts in the Hf-based High-k MISFET with p+poly-Si Gates -A Theoretical Approach", Jpn. J. Appl. Phys. Part 2, Express Letter, Vol. 43, L1413-L1415 , 2004
M. Boero, T. Ikeshoji, C. C. Liew, K. Terakura and M. Parrinello : "Hydrogen Bond Driven Chemical Reactions: Beckmann rearrangement of cyclohexanone oxime into e-caprolactam in supercritical water", J. Am. Chem. Soc. Vol. 126, 6280-6286 , 2004
H. Kino, M. Tateno, M. Boero, J. A. Torres, T. Ohno, K. Terakura, H. Fukuyama, : "A Possible Origin of Carrier Doping into DNA Polymer and Effects of Anderson Localization", J. Phys. Soc. Japan Vol. 73, 2089 - 2092 , 2004
K. Kamiya, K. Shiraishi, and A. Oshiyama : "Electronic Structures of Polyglycine and Active Sites of Cytochrome c Oxidase", J. Phys.l Soc. Japan, Vol. 73, 3198-3208 , 2004
J.-I. Iwata, K. Yabana, and G. F. Bertsch : "Real-space computational methods for linear and nonlinear polarizabilities", J. Comp. Meth. Sci. Eng. Vol. 4, 461 , 2004
A. Taguchi and K. Shiraishi : "First-principles investigations of GaAs(311)A surface reconstruction -failure of the electron counting model", Appl. Surf. Sci. Vol. 237, 189-193 , 2004
K. Shiraishi, H. Tamura, H. Takayanagi : "Theoretical design of a semiconductor ferromagnet based on quantum dot superlattices", Physica E, Vol. 24, 107-110 , 2004
H. Tamura, K. Shiraishi, H. Takayanagi : "Tunable exchange interaction in quantum dot devices", Jap. J. Appl. Phys. Part 2 Express Letters Vol. 43, L691-L693, 2004