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Journals in DBLP

Journal of Computational Chemistry
2004, volume: 25, number: 2

  1. Xavier Gironés, Ramon Carbó-Dorca
    TGSA-Flex: Extending the capabilities of the Topo-Geometrical superposition algorithm to handle flexible molecules. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:153-159 [Journal]
  2. Nohad Gresh, Gen-Bin Shi
    Conformation-dependent intermolecular interaction energies of the triphosphate anion with divalent metal cations. Application to the ATP-binding site of a binuclear bacterial enzyme. A parallel quantum chemical and polarizable molecular mechanics investig [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:160-168 [Journal]
  3. Ho-Jin Lee, Jong Hyun Kim, Hee Jung Jung, Kun-Young Kim, Eun-Jung Kim, Young-Sang Choi, Chang-Ju Yoon
    Computational study of conformational preferences of thioamide-containing azaglycine peptides. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:169-178 [Journal]
  4. A. Nakata, T. Baba, H. Takahashi, H. Nakai
    Theoretical study on the excited states of psoralen compounds bonded to a thymine residue. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:179-188 [Journal]
  5. Célia Fonseca Guerra, Jan-Willem Handgraaf, Evert Jan Baerends, F. Matthias Bickelhaupt
    Voronoi deformation density (VDD) charges: Assessment of the Mulliken, Bader, Hirshfeld, Weinhold, and VDD methods for charge analysis. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:189-210 [Journal]
  6. Thomas S. Hofer, Hung T. Tran, Christian F. Schwenk, Bernd M. Rode
    Characterization of dynamics and reactivities of solvated ions by ab initio simulations. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:211-217 [Journal]
  7. Yue Zhang, Shaowen Zhang, Qian Shu Li
    A dual-level ab initio and hybrid density functional theory dynamics study on the unimolecular decomposition reaction C2H5O CH2O + CH3. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:218-226 [Journal]
  8. Susana Pereira, Pedro Alexandrino Fernandes, Maria João Ramos
    Theoretical study of ribonucleotide reductase mechanism-based inhibition by 2-azido-2-deoxyribonucleoside 5-diphosphates. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:227-237 [Journal]
  9. Holger Gohlke, David A. Case
    Converging free energy estimates: MM-PB(GB)SA studies on the protein-protein complex Ras-Raf. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:238-250 [Journal]
  10. Qian-Shu Li, Chao Yang Wang
    Direct dynamic study on the hydrogen abstraction reaction CH3CN + OH CH2CN + H2O. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:251-257 [Journal]
  11. Zheng-Wang Qu, Hui Zhu, Ze-Sheng Li, Xing-Kang Zhang, Qi-Yuan Zhang
    Density functional investigation of reaction of borohydride cation BH2+ with propylene. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:258-264 [Journal]
  12. Michael Feig, Alexey Onufriev, Michael S. Lee, Wonpil Im, David A. Case, Charles L. Brooks III
    Performance comparison of generalized born and Poisson methods in the calculation of electrostatic solvation energies for protein structures. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:265-284 [Journal]
  13. Tamás Beke, Imre G. Csizmadia, András Perczel
    On the flexibility of -peptides. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:285-307 [Journal]
  14. Jean-Philip Piquemal, Benjamin Williams-Hubbard, Natalie Fey, Robert J. Deeth, Nohad Gresh, Claude Giessner-Prettre
    Inclusion of the ligand field contribution in a polarizable molecular mechanics: SIBFA-LF. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:308- [Journal]
  15. Yi-Gui Wang, Chérif F. Matta, Nick Henry Werstiuk
    Comparison of localization and delocalization indices obtained with Hartree-Fock and conventional correlated methods: Effect of Coulomb correlation. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2004, v:25, n:2, pp:309-459 [Journal]
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