CMSI 研究ハイライト
"Velocity of excitations in ordered, disordered, and critical antiferromagnets"
A. Sen, H. Suwa, and A. W. Sandvik, Phys. Rev. B 92, 195145 (2015)
"Solid-liquid critical behavior of water in nanopores″
K. Mochizuki and K. Koga,Proc. Natl. Acad. Sci. USA 112, 8221?8226 (2015).
"Electron-transport properties of ethyne-bridged diphenyl zinc-porphyrin molecules"
Huy Duy Nguyen and Tomoya Ono, Jpn. J. Appl. Phys. 54, 055201 (2015)
"Validation of a novel higher-order multi-phase-field model for grain-growth simulations using anisotropic grain-boundary properties"
Y. Miyoshi, T. Takaki, Comp. Mater. Sci. 112, 44 (2016)
“How Can We Understand Au8 Cores and Entangled Ligands of Selenolate- and Thiolate-Protected Gold Nanoclusters Au24(ER)20 and Au20(ER)16 (E = Se, S; R = Ph, Me)? A Theoretical Study,”
N. Takagi, K. Ishimura, M. Matsui, R. Fukuda, T. Matsui, T. Nakajima,M. Ehara, and S.Sakaki,J. Am. Chem. Soc., Vol. 137 (26), pp 8593?8602 (2015)
"Generalized Moment Method for Gap Estimation and Quantum Monte Carlo Level Spectroscopy,"
H. Suwa and S. Todo, Phys. Rev. Lett 115,080601 (2015)
"Hydrogen-Bond Heterogeneity Boosts Hydrophobicity of Solid Interfaces."
Factorovich, M. H., Molinero, V. & Scherlis,D. A. J. Am. Chem. Soc. 137, 10618–10623 (2015).
"First-Principles Study of Ion Diffusion in Perovskite Solar Cell Sensitizers,"
J. Haruyama, K. Sodeyama, Y. Tateyama et al., J. Am. Chem. Soc. 137,10048-10051 (2015)
"Density-functional-theory-based calculations of formation energy and concentration of the silicon monovacancy"
Sholihon et al., Jpn. J. Appl. Phys. 54, 041301 (2015)
"Solidification in a Supercomputer: From Crystal Nuclei to Dendrite Assemblages"
Y. Shibuta, M. Ohno, T. Takaki, JOM 67, 1793-1804 (2015)
"Designed-walk replica-exchange method for simulations of complex systems"
Ryo Urano,Yuko Okamoto,Comput.Phys.Comm.in press(Available online 28 July 2015)
REIN: Replica-exchange INterface for simulating protein dynamics and function″
N.Miyashita,S.Re, and Y. Sugita,Int.J.Quantum Chem.,Vol.115,325-332 (2015)
"Program Package of Photoinduced Electron Dynamics: GCEED (Grid-based Coupled Electron and Electromagneticfield Dynamics)”
M. Noda, K. Ishimura, and K. Nobusada,JPS Conf. Proc. 5, 011010 (2015).
"Computational self-assembly of a one-component icosahedral quasicrystal."
M. Engel et al., Nat Mater 14, 109–116 (2015).
"Mechanism of covalency induced electric polarization within the framework of maximally localized Wannier orbital"
K. Terakura and S. Ishibashi, Phys. Rev. B 91, 195120 (2015)
"Ab initio molecular dynamics simulation of ethylene reaction on nickel (111) surface"
R. Arifin et al., J. Phys. Chem. C, 119 (2015) 3210-3216.
″First-principles investigation on Rydberg and resonance excitations: A case study of the firefly luciferin anion"
Yoshifumi Noguchi, Miyabi Hiyama, Hidefumi Akiyama and Nobuaki Koga J. Chem. Phys. 141, 044309 (2014)
"Sacrificial Anion Reduction Mechanism for Electrochemical Stability Improvement in Highly Concentrated Li-Salt Electrolyte"
K.Sodeyama,Y.Yamada,K.Aikawa,A.Yamada, and Y.Tateyama, J.Phys.Chem.C,118,14091-14097 (2014).
"Thermal phase transition of generalized Heisenberg models for SU(N) spins on square and honeycomb lattices"
T. Suzuki, et al., Phys. Rev. B 91, 094414 (2015)
"Free flight simulations of a dragonfly-like flapping wing-body model using the immersed boundary-lattice Boltzmann method"
K. Minami, K. Suzuki, and T. Inamuro, Fluid Dyn. Res. 47 (2015) 015505.
