The Journal of Computer Chemistry, Japan, Vol. 5, No. 1 (2006)

Technical Paper

• Program Development to Calculate Similarity Index of Molecules for Excel/VBA and Application to Dioxin Isomers

  Takayuki OHMAE

General Papers

• Periodic-Boundary-Condition Calculation using Heyd-Scuseria-Ernzerhof Screened Coulomb Hybrid Functional:Electronic Structure of Anatase and Rutile TiO₂

  Hiromi NAKAI, Jochen HEYD and Gustavo E. SCUSERIA

• Time-Dependent DFT Study of Emission Mechanism of 8-Hydroxyquinoline Derivatives as Fluorescent Chemosensors for Metal Ions

  Ryo MIYAMOTO, Jun KAWAKAMI, Shuko TAKAHASHI, Shunji ITO, Masahiko NAGAKI and Haruo KITAHARA

• Computed Property Data Base: CPDB
  - Development of an Integrated Software Tool for Molecular Design: MolWorks -

  Sumie TAJIMA, Tohru YAGI, Tomoko FUKUDA and Umpei NAGASHIMA

• Simulation of Acid-Base Titration Curve by Using Table-Function in Microsoft Excel

  Norio YOSHIMURA

• 3D Molecular Similarity: Method and Algorithms

  Oleg URSU, Mircea V. DIUDEA and Shin-ichi NAKAYAMA

• Negative Expansion in Two-Molecule System with the Step Function outside the Hard Sphere Wall in a Spherical Cell

  Yosuke KATAOKA and Yuri YAMADA