• Issue

    Journal of Computational Chemistry: Volume 28, Issue 16

    2511-2640
    December 2007
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Relativistic correlating basis sets for actinide atoms from 90Th to 103Lr

Takeshi Noro,  Masahiro Sekiya,  You Osanai,  Toshikatsu Koga,  Hisashi Matsuyama, 
  • Pages: 2511-2516
  • First Published: 16 May 2007
Relativistic correlating basis sets for actinide atoms from 90Th to 103Lr

Ab initio direct dynamics studies on the reactions of chlorine atom with CH3−nFnCH2OH (n = 1–3)

Ying Wang,  Jing-Yao Liu,  Ze-Sheng Li, 
  • Pages: 2517-2530
  • First Published: 04 September 2007
Ab initio direct dynamics studies on the reactions of chlorine atom with CH3−nFnCH2OH (n = 1–3)

A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations

Emanuel H. Rubensson,  Elias Rudberg,  Paweł Sałek, 
  • Pages: 2531-2537
  • First Published: 14 May 2007
A hierarchic sparse matrix data structure for large-scale Hartree-Fock/Kohn-Sham calculations

Systematic study of the boundary composition in Poisson Boltzmann calculations

Parimal Kar,  Yanjie Wei,  Ulrich H. E. Hansmann,  Siegfried Höfinger, 
  • Pages: 2538-2544
  • First Published: 14 May 2007
Systematic study of the boundary composition in Poisson Boltzmann calculations

Numerical characterization of the conformation of cyclic peptides and its application

Xiaoqing Liu,  Zhilong Xiu,  Xiaohui Li, 
  • Pages: 2545-2551
  • First Published: 04 September 2007
Numerical characterization of the conformation of cyclic peptides and its application

All-atom de novo protein folding with a scalable evolutionary algorithm

Abhinav Verma,  Srinivasa M. Gopal,  Jung S. Oh,  Kyu H. Lee,  Wolfgang Wenzel, 
  • Pages: 2552-2558
  • First Published: 07 May 2007
All-atom de novo protein folding with a scalable evolutionary algorithm

Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

Ángel J. Pérez-Jiménez,  José M. Pérez-Jordá,  Ibério de P. R. Moreira,  Francesc Illas, 
  • Pages: 2559-2568
  • First Published: 07 May 2007
Merging multiconfigurational wavefunctions and correlation functionals to predict magnetic coupling constants

A self-contained and portable density functional theory library for use in Ab Initio quantum chemistry programs

Paweł Sałek,  Andreas Hesselmann, 
  • Pages: 2569-2575
  • First Published: 07 May 2007
A self-contained and portable density functional theory library for use in Ab Initio quantum chemistry programs

Information theoretical measures to analyze trajectories in rational molecular design

K. Hamacher, 
  • Pages: 2576-2580
  • First Published: 07 May 2007
Information theoretical measures to analyze trajectories in rational molecular design

Parallel DFT gradients using the Fourier Transform Coulomb method

Jon Baker,  Krzysztof Wolinski,  Peter Pulay, 
  • Pages: 2581-2588
  • First Published: 07 May 2007
Parallel DFT gradients using the Fourier Transform Coulomb method

Analytical excited state forces for the time-dependent density-functional tight-binding method

D. Heringer,  T. A. Niehaus,  M. Wanko,  TH. Frauenheim, 
  • Pages: 2589-2601
  • First Published: 13 June 2007

Analytical excited state forces for the time-dependent density-functional tight-binding method

Visualization and integration of quantum topological atoms by spatial discretization into finite elements

M. Rafat,  P. L. A. Popelier, 
  • Pages: 2602-2617
  • First Published: 16 May 2007
Visualization and integration of quantum topological atoms by spatial discretization into finite elements

Accelerating molecular modeling applications with graphics processors

John E. Stone,  James C. Phillips,  Lydia Freddolino,  David J. Hardy,  Leonardo G. Trabuco,  Klaus Schulten, 
  • Pages: 2618-2640
  • First Published: 25 September 2007
Accelerating molecular modeling applications with graphics processors

Accelerating Molecular Modeling Applications with Graphics Processors