• Issue

    Journal of Computational Chemistry: Volume 28, Issue 15

    2391-2510
    30 November 2007
Previous Issue|Next Issue
Export Citation(s)Download PDF(s)

Molecular mechanics (MM4) study of amines†

Kuo-Hsiang Chen,  Jenn-Huei Lii,  Yi Fan,  Norman L. Allinger, 
  • Pages: 2391-2412
  • First Published: 07 May 2007
Molecular mechanics (MM4) study of amines

A novel semi-empirical topological descriptor Nt and the application to study on QSPR/QSAR

Congyi Zhou,  Changming Nie,  Shan Li,  Zhonghai Li, 
  • Pages: 2413-2423
  • First Published: 03 May 2007
A novel semi-empirical topological descriptor Nt and the application to study on QSPR/QSAR

Revised model core potentials of s-block elements

Hidenori Anjima,  Shinya Tsukamoto,  Hirotoshi Mori,  Masaki Mine,  Mariusz Klobukowski,  Eisaku Miyoshi, 
  • Pages: 2424-2430
  • First Published: 20 August 2007
Revised model core potentials of s-block elements

Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

Anan Wu,  Ying Zhang,  Xin Xu,  Yijing Yan, 
  • Pages: 2431-2442
  • First Published: 22 August 2007
Systematic studies on the computation of nuclear magnetic resonance shielding constants and chemical shifts: The density functional models

Excited states of GFP chromophore and active site studied by the SAC-CI method: Effect of protein-environment and mutations

Jun-Ya Hasegawa,  Kazuhiro Fujimoto,  Ben Swerts,  Tomoo Miyahara,  Hiroshi Nakatsuji, 
  • Pages: 2443-2452
  • First Published: 23 August 2007
Excited states of GFP chromophore and active site studied by the SAC-CI method: Effect of protein-environment and mutations

Identification of biomolecular conformations from incomplete torsion angle observations by hidden markov models

Alexander Fischer,  Sonja Waldhausen,  Illia Horenko,  Eike Meerbach,  Christof Schütte, 
  • Pages: 2453-2464
  • First Published: 06 August 2007
Identification of biomolecular conformations from incomplete torsion angle observations by hidden markov models

Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering

A. Slepoy,  M. D. Peters,  A. P. Thompson, 
  • Pages: 2465-2471
  • First Published: 13 June 2007
Searching for globally optimal functional forms for interatomic potentials using genetic programming with parallel tempering

Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomers

Wei Kan,  Hai-Tao Yu,  Hong-Gang Fu,  Yi-Qun Wu, 
  • Pages: 2472-2482
  • First Published: 22 August 2007
Theoretical investigation on the protonation reactions and products of the stable [N,C,C,S] isomers

IDEA: Interface dynamics and energetics algorithm

D. Duca,  G. Barone,  S. Giuffrida,  Zs. Varga, 
  • Pages: 2483-2499
  • First Published: 23 August 2007
IDEA: Interface dynamics and energetics algorithm

Structural, electronic, and optical properties of phosphole-containing π-conjugated oligomers for light-emitting diodes

Yan-Ling Liu,  Ji-Kang Feng,  Ai-Min Ren, 
  • Pages: 2500-2509
  • First Published: 03 May 2007
Structural, electronic, and optical properties of phosphole-containing π-conjugated oligomers for light-emitting diodes

Erratum

Free Access

Aromatic-backbone interactions in model α-helical peptides

Nicholas Y. Palermo,  József Csontos,  Michael C. Owen,  R. F. Murphy,  Sándor Lovas, 
  • Page: 2510
  • First Published: 04 September 2007