The Journal of Computer Chemistry, Japan, Vol. 6, No. 2 (2007)

General Papers

• Water Quality Comparison of the Donau, Based on OECD Reports

  Junko KAMBE, Umpei NAGASHIMA, Aiko YAMAUCHI and Tomoo AOYAMA

• High-Speed Pseudo-Orthogonalization for the Car-Parrinello Method

  Tomoo AOYAMA, Takatoshi HIGUCHI and Umpei NAGASHIMA

• Quantum Chemical Calculations on Conformations and Absorption Spectra of Azo Dyes Consisting of Thiophene and 5-Membered Rings

  Yoshiya KOGO, Sumio TOKITA and Kichisuke NISHIMOTO

• A Structural Similarity Evaluation by SimScore in a Teratogenicity Information Sharing System

  Kumiko SAKAMOTO, Aiko YAMAUCHI, Mikio SASAKI and Hiroshi CHUMAN

• Development of MagSaki(A) Software for the Magnetic Analysis of Dinuclear High-spin Cobalt(II) Complexes Considering Anisotropy in Exchange Interaction

  Hiroshi SAKIYAMA

• Construction of a Model for Water Purification Mechanisms in a River by Using a Neural Network Approach

  Tomoo AOYAMA, Junko KAMBE, Aiko YAMAUCHI and Umpei NAGASHIMA