• Issue

    Journal of Computational Chemistry: Volume 22, Issue 8

    805-900
    June 2001
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Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part II. Accurate energy minimization

Bouke P. van Eijck,  Wijnand T. M. Mooij,  Jan Kroon, 
  • Pages: 805-815
  • First Published: 17 April 2001

Ab initio crystal structure predictions for flexible hydrogen-bonded molecules. Part III. Effect of lattice vibrations

Bouke P. van Eijck, 
  • Pages: 816-826
  • First Published: 17 April 2001

Density functional theory studies on the dissociation energies of metallic salts: relationship between lattice and dissociation energies

Chang Kon Kim,  Jongok Won,  Hoon Sik Kim,  Yong Soo Kang,  Hong Guang Li,  Chan Kyung Kim, 
  • Pages: 827-834
  • First Published: 17 April 2001

Calculation of stacking geometries by a modified MM2 method

Mayumi Kamishima,  Masaaki Kojima,  Yuzo Yoshikawa, 
  • Pages: 835-845
  • First Published: 17 April 2001

Calculation of sequence-dependent free energies of hydration of dipeptides formed by alanine and glycine

Hannes H. Loeffler,  Christoph A. Sotriffer,  Rudolf H. Winger,  Klaus R. Liedl,  Bernd M. Rode, 
  • Pages: 846-860
  • First Published: 17 April 2001

MSINDO parameterization for third-row transition metals

Thomas Bredow,  Gerald Geudtner,  Karl Jug, 
  • Pages: 861-887
  • First Published: 17 April 2001

Software News and Updates

Flexible molecular superposition: development of a combined similarity index and application of the constrained optimization technique

Chong Hak Chae,  Dong Gweon Oh,  Whanchul Shin, 
  • Pages: 888-900
  • First Published: 17 April 2001