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Journals in DBLP

Journal of Computational Chemistry
2006, volume: 27, number: 2

  1. Hairong Ma, Martin Gruebele
    Low barrier kinetics: Dependence on observables and free energy surface. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:125-134 [Journal]
  2. Christoph Van Wüllen
    Numerical instabilities in the computation of pseudopotential matrix elements. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:135-141 [Journal]
  3. Christophe Gourlaouen, Jean-Philip Piquemal, Trond Saue, Olivier Parisel
    Revisiting the geometry of nd10 (n+1)s0 [M(H2O)]p+ complexes using four-component relativistic DFT calculations and scalar relativistic correlated CSOV energy decompositions (Mp+ = Cu+, Zn2+, Ag+, Cd2+, Au+, Hg2+). [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:142-156 [Journal]
  4. Anne Milet, Yves Gimbert, Andrew E. Greene
    Reaction of nitrones with silyl ketene acetals: A DFT study. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:157-162 [Journal]
  5. Chantal T. Falzon, Delano P. Chong, Feng Wang
    Prediction of spectroscopic constants for diatomic molecules in the ground and excited states using time-dependent density functional theory. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:163-173 [Journal]
  6. Ivan Rivalta, Nino Russo, Emilia Sicilia
    Methane activation by chromium oxide cations in the gas phase: A theoretical study. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:174-187 [Journal]
  7. Fernando D. Suvire, Luis N. Santagata, José A. Bombasaro, Ricardo D. Enriz
    Dynamics of flexible cycloalkanes. Ab initio and DFT study of the conformational energy hypersurface of cyclononane. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:188-202 [Journal]
  8. Jie Hu, Ao Ma, Aaron R. Dinner
    Monte Carlo simulations of biomolecules: The MC module in CHARMM. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:203-216 [Journal]
  9. Marcelo Alves-Santos, Liliana Y. A. Dávila, Helena M. Petrilli, Rodrigo B. Capaz, Marília J. Caldas
    Application of standard DFT theory for nonbonded interactions in soft matter: Prototype study of poly-para-phenylene. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:217-227 [Journal]
  10. Chultack Lim, Hee Soon Lee, Young-Woo Kwak, Cheol Ho Choi
    A theoretical study of thermal [1, 3]-sigmatropic rearrangements of 3-trimethylsilyl-1-pyrazoline: Concerted vs. stepwise mechanisms. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:228-237 [Journal]
  11. José Luis Alonso, Pablo Echenique
    A physically meaningful method for the comparison of potential energy functions. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:238-252 [Journal]
  12. J. A. L. Rabone, N. H. De Leeuw
    Interatomic potential models for natural apatite crystals: Incorporating strontium and the lanthanides. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2006, v:27, n:2, pp:253-266 [Journal]
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