Some recent Materials Explorer publications:
A. Honda, K. Matsunaga and H. Matsubara
Molecular Dynamics Simulation of an Intergranular Glass Phase in Alumina Based Ceramics
J. Japan Inst. Metals, Vol. 64, No. 11(2000),pp. 1113-1119
A. Takeuchi, K. Yubuta, Y. Yokoyama, A. Makino, A. Inoue
Noncrystalline atomic arrangements computationally created from crystalline compound by treating groups of atoms as hypothetical clusters
Intermetallics, Volume 16, Issue 2, February 2008, Pages 283-292
A. Takeuchi, K. Yubuta, Y. Yokoyama, A.R. Yavari, A. Inoue
Noncrystalline structure created through ensemble of clusters in metastable cubic Zr2Ni structure by their random rotations and subsequent annealing
Intermetallics, Volume 16, Issue 6, June 2008, Pages 774-778
A. Takeuchi, Y. Yokoyama, H. Kato, K. Yubuta, A. Inoue
Formation of Zr66.7Al11.1Ni22.2 noncrystalline alloys demonstrated by molecular dynamics simulations based on distorted plastic crystal model
Intermetallics, Volume 16, Issue 6, June 2008, Pages 819-826
Alistair P. Rendell, Andrey Bliznyuk, Thomas Huber, Ross H. Nobes, Elena V. Akhmatskaya, Herbert A. Fruchtl, Paul W. -C. Kung, Victor Milman, Han Lung
Computational chemistry on Fujitsu vector-parallel processors: Development and performance of applications software
Parallel Computing, Volume 26, Issues 7-8, July 2000, Pages 887-911
C.A.J. Fisher, M. Yoshiya, Y. Iwamoto, J. Ishii, M. Asanuma, K. Yabuta
Oxide ion diffusion in perovskite-structured Ba1-xSrxCo1-yFeyO2.5: A molecular dynamics study
Solid State Ionics, Volume 177, Issues 39-40, 15 January 2007, Pages 3425-3431
Ephraim Bulemela, Peter Tremaine, Shun-ichi Ikawa
Volumetric behavior of water-methanol mixtures in the vicinity of the critical region
Fluid Phase Equilibria, Volume 245, Issue 2, 10 August 2006, Pages 125-133
Fujii, K.; Soejima, Y.; Kyoshoin, Y.; Fukuda, S.; Kanzaki, R.; Umebayashi, Y.; Yamaguchi, T.; Ishiguro, S.-i.; Takamuku, T.
Liquid Structure of Room-Temperature Ionic Liquid, 1-Ethyl-3-methylimidazolium Bis-(trifluoromethanesulfonyl) Imide
J. Phys. Chem. B.; (Article); 2008; 112(14); 4329-4336. DOI: 10.1021/jp7105499
Fumio Tanaka, Somchai Keawwangchai, Rong Rujkorakarn, Noboru Mataga
Study of photo-induced electron transfer in pyrene-(CH2)n-N,N’-dimethylaniline system by molecular dynamic simulation
Chemical Physics, Volume 348, Issues 1-3, 2 June 2008, Pages 242-248
H. Suzuki, H. Matsubara, J. Kishino and T. Kondoh
Simulation of Surface and Grain Boundary Properties of Alimina by Molecular Dynamics Method
Journal of the Ceramic Society of Japan, 106[12], 1215-1222(1998)
H. Toriumi, M. Yoshida, M. Mikami, M. Takeuchi and A. Mochizuki
Computer Simuration of an Antiferroelectric Liquid Crystalline Molecule: The Origin of Bent Structure Formation and the Molecular Packing Property of MHPOBC in Crystalline Phase
J. Phys. Chem., Vol. 100, No. 37(1996)
H. Toriumi, M. Yoshida, N. Kamiya and M. Takeuchi
Molecular Dynamics Simulation of an Antiferroelectric Liquid Crystalline Molecule MHPOBC: Conformational Transition in Smectic Phases
Mol. Cryst. Liq. Cryst.,Vol.402, pp. 31/[267]-42/[278],(2003)
Hesske, H.; Gloe, K.
Hydration Behavior of Alkyl Amines and Their Corresponding Protonated Forms. 1. Ammonia and Methylamine
J. Phys. Chem. A.; (Article); 2007; 111(39); 9848-9853. DOI: 10.1021/jp073154a
Hideaki Matsubara
Computer simulations for the design of microstructural developments in ceramics
Computational Materials Science, Volume 14, Issues 1-4, February 1999, Pages 125-128
K. Matsunaga and H. Matsubara
Molecular Orbital Calculations on Atomic Structures of Si-Based Covalent Amorphous Ceramics
Mat. Res. Soc. Symp. Proc. Vol. 538(1999)Materials Research Society
K. Matsunaga, C. Fisher and H. Matsubara
Tersoff Potential Parameters for Simulating Cubic Boron Carbonitrides
Jpn. J. Appl. Phys. Vol. 39(2000), pp. L48-51
K. Matsunaga, S. Ii, C. Iwamoto, T. Yamamoto and Y. Ikuhara
In situ observation of crack propagation in magnesium oxide ceramics
Nanotechnology 15(2004)S376-S381
K. Matsunaga, Y. Iwamoto, C. A. J. Fisher and H. Matsubara
Molecular Dynamics Study of Atomic Structures in Amorphous Si-C-N Ceramics
Journal of the Ceramic Society of Japan, 107[11], 1025-1031(1999)
M. Nakamura, H. Fujioka, K. Ono, M. Takeuchi, T. Mitsui, M. Oshima
Molecular dynamics simulation of III-V compound semiconductor growth with MBE
Journal of Crystal Growth, Volume 209, Issues 2-3, February 2000, Pages 232-236
M. Takahashi, T. Maeda, K. Sakiyama, H. Takano, M. Itoh
Molecular dynamic simulation on the cool-liquefaction of nano-cluster by quantum size effect
Journal of Aerosol Science, Volume 31, Supplement 1, September 2000, Pages 915-916
M. Takeuchi, Y. Masuda and S. Muto
Classical Molecular Dynamics Method As A Tool For Studying Phase Transformations; Proceedings of the International Conference on Solid-Solid Phase Transformations ‘99(JIMIC-3) Edited by M, Koiwa, K. Otsuka and T. Miyazaki
The Japan Institute of Metals, 1999.
M.Yoshiya, et al.
Pertubed Molocular Dynamics for Calculating Thermal Conductivity of Zirconia
Molecular Simulation Vol30(13-15) P953-961
Okobira, T.; Miyoshi, K.; Uezu, K.; Sakurai, K.; Shinkai, S.
Molecular Dynamics Studies of Side Chain Effect on the ?-1,3-D-Glucan Triple Helix in Aqueous Solution
Biomacromolecules; (Article); 2008; 9(3); 783-788. DOI: 10.1021/bm700511d
R. Kojima, M. Susa
Melting of thin ?Fe-C films having (100), (110) and (111) surfaces in terms of molecular dynamics simulation
Science and Technology of Advanced Materials, Volume 5, Issues 5-6, September-November 2004, Pages 677-682
R. Kojima, M. Susa
Second moment approximation of tight-binding potential for ?Fe applicable up to 1700 K
Science and Technology of Advanced Materials, Volume 5, Issue 4, July 2004, Pages 497-502
R. Tarumi, A. Ogura, M. Shimojo, K. Takashima and Y. Higo
Molecular Dynamics Simulation of Crystallization in an Amorphous Metal during Shear Deformation
Jpn. J. Appl. Phys. Vol. 39(2000)pp. L611-L613
Ross H. Nobes, Alistair P. Rendell, Jarek Nieplocha
Computational chemistry on Fujitsu vector-parallel processors: Hardware and programming environment
Parallel Computing, Volume 26, Issues 7-8, July 2000, Pages 869-886
S. Ii, C. Iwamoto, K. Matsunaga, T. Yamamoto, Y. Ikuhara
TEM in situ observation of fracture behavior in ceramic materials
Applied Surface Science, Volume 241, Issues 1-2, 28 February 2005, Pages 68-74
S. Muto, M. Takeuchi, Y. Masuda and T. Tanabe
Local Atom Displacements Around Crystal Lattice Defects Inducing Phase Transformations Studied by Molecular Dynamics Simulation; The Third Pacific Rim International Conference on Advanced Materials and Processing(PRICM3) Edited by M. A. Imam, R. DeNale, S. Hanada, Z. Zhong and D. N. Lee
The Minerals, Metals & Materials Society, 1998
S. Muto, Y. Masuda and M. Takeuchi
Molecular Dynamics Study on Local Atomic Displacements Associated with Point Defects and Displacive Phase Transformations
Materials Transactions, JIM, Vol. 40, No. 6(1999), pp. 514 to 521
Satoshi Kojima, Chao Hu
Plastic deformation by synchronized rotation of nanolayers under high stress in metals
Materials Science and Engineering: A, In Press, Corrected Proof, Available online 6 January 2008
Shohei Arai, Manabu Togashi, Mariko Shiozawa, Yoshio Inoue, Minoru Sakurai
Molecular dynamics simulation of the M intermediate of photoactive yellow protein in the crystalline state
Chemical Physics Letters, Volume 414, Issues 1-3, 3 October 2005, Pages 230-233
Shuhei Fukuda, Munetaka Takeuchi, Kenta Fujii, Ryo Kanzaki, Toshiyuki Takamuku, Kazumi Chiba, Hideo Yamamoto, Yasuhiro Umebayashi, Shin-ichi Ishiguro
Liquid structure of N-butyl-N-methylpyrrolidinium bis-(trifluoromethanesulfonyl) amide ionic liquid studied by large angle X-ray scattering and molecular dynamics simulations
Journal of Molecular Liquids, In Press, Corrected Proof, Available online 21 March 2008
T. Kurobori, K.Inabe, S. Aoshima, T. Itoh, M. Takeuchi and E. Radzhabov
Time-resolved study and molecular dynamics simulation of defect centers in BaFX(X=Cl, Br) crystals
Journal of Luminescence 87-89(2000)558-560
T. Kurobori, M. Liu, H. Tsunekawa, Y. Hirose and M. Takeuchi
Molecular Dynamics Simulation of the Pressure-Induced Phase Transition In BaFCl
Radiation Effects & Defects in Solids, 2002, Vol. 157, pp. 799-803
T. Kurobori, M. Yoshiura, Min Liu and Y. Hirose
Vacancy Migration Properties of BaFCl Obtained by Molecular Dynamics Simulation
Jpn. J. Appl. Phys. Vol. 38(1999)pp. L948-L950
T. Kurobori, S. Kozake, T. Kawamoto and Y. Hirose
Thermal Properties of BaFCl Crystals Simulated by Molecular Dynamics
Jpn. J. Appl. Phys. Vol. 39(2000)pp. L537-L540, Part2, No. 6A(1 June 2000)
T. Kurobori, Y. Hirose and M. Takeuchi
Thermal Expansion Coeffcient of BaFX (X=Cl, Br) by Molecular Dynamics Simulation
Rapid Research Notes: 00-017(2000)
Takeo Oku, Masaki Kuno, Hidehiko Kitahara, Ichihito Narita
Formation, atomic structures and properties of boron nitride and carbon nanocage fullerene materials
International Journal of Inorganic Materials, Volume 3, Issue 7, November 2001, Pages 597-612
W. C. Lie, A. S. Acosta, H. Fujioka, T. Mano, T. Mitsui, M. Takeuchi, M. Oshima
Theoretical study of embedded InAs quantum dots in GaAs
Journal of Crystal Growth, Volume 229, Issues 1-4, July 2001, Pages 615-618
W.H. Qi, B.Y. Huang, M.P. Wang, F.X. Liu, Z.M. Yin
Freezing of silver cluster and nanowire: A comparison study by molecular dynamics simulation
Computational Materials Science, Volume 42, Issue 3, May 2008, Pages 517-524
Xue-jun ZHENG, Bo YANG, Zhe ZHU, Bo WU, Yu-liang MAO
Kinetic Monte Carlo simulation of growth of BaTiO3 thin film via pulsed laser deposition
Transactions of Nonferrous Metals Society of China, Volume 17, Issue 6, December 2007, Pages 1441-1446
Y. Kameda, M. Imano, M. Takeuchi, S. Suzuki, T. Usuki, O. Uemura
Neutron diffraction and MD studies of LiBr hydrated melts
Journal of Non-Crystalline Solids, Volumes 293-295, November 2001, Pages 600-606
Yoshikazu Suzuki, Tatsuki Ohji
Anisotropic thermal expansion of calcium dialuminate (CaAl4O7) simulated by molecular dynamics
Ceramics International, Volume 30, Issue 1, 2004, Pages 57-61
Yunmin Yang, Hiroaki Abe, Naoto Sekimura
Behavior of Frank-loops under stress environment
Physics Letters A, Volume 315, Issues 3-4, 25 August 2003, Pages 293-300
Yutaka Maniwa, Kazuyuki Matsuda, Haruka Kyakuno, Syunsuke Ogasawara, Toshihide Hibi, Hiroaki Kadowaki, Shinzo Suzuki, Yohji Achiba and Hiromichi Kataura
Water-filled single-wall carbon nanotubes as molecular nanovalves
Nature Materials, Volume 6, Issue 2, February 2007, Pages 135-141
Zhi-qiang Li, K. Ohno, Y. Kawazoe, M. Mikami, Y. Masuda
Energetics and structures of small benzene clusters
Z.-q. Li et al./Computational Materials Science 4(1995)241-248