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Computers & Chemistry
2000, volume: 24, number: 3-4

  1. W. Andrzej Sokalski, Morris Krauss
    Preface. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:241-242 [Journal]
  2. Roman F. Nalewajski
    Coupling Relations Between Molecular Electronic and Geometrical Degrees of Freedom in Density Functional Theory and Charge Sensitivity Analysis. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:243-257 [Journal]
  3. Jacek Korchowiec
    Recognition of the Electrophilic and Nucleophilic Centers in Molecules Via the Radical Charge Transfer Fukui Function. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:259-262 [Journal]
  4. Slawomir Zelek, Jan Wasilewski, Janina R. Heldt
    Density Functional Study of the S0(1Ag) and T1(a3Au) States of the Glyoxal Molecule. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:263-274 [Journal]
  5. Sharon E. Worthington, Morris Krauss
    Effective Fragment Potentials and the Enzyme Active Site. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:275-285 [Journal]
  6. Gábor Náray-Szabó
    Chemical Fragmentation in Quantum Mechanical Methods. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:287-294 [Journal]
  7. Michael S. Lee, Martin Head-Gordon
    Absolute and Relative Energies From Polarized Atomic Orbital Self-consistent Field Calculations and a Second Order Correction.: Convergence with Size and Composition of the Secondary Basis. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:295-301 [Journal]
  8. Agnieszka Abkowicz-Bienko, Malgorzata Biczysko, Zdzislaw Latajka
    Solvent Effect on Hydrogen Bonded Ammonia-hydrogen Halide Complexes: Continuum Medium Versus Cluster Models. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:303-309 [Journal]
  9. Giuliano Alagona, Caterina Ghio, Alessandro Agresti
    A Theoretical Study on Reaction Pathways to Carbanions. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:311-324 [Journal]
  10. Jan Lundell, Mika Pettersson, Markku Räsänen
    Computer Experiments on Xenon-containing Molecules. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:325-330 [Journal]
  11. Roman Osman, Mónika Fuxreiter, Nianlong Luo
    Specificity of Damage Recognition and Catalysis of DNA Repair. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:331-339 [Journal]
  12. Antonino Famulari, Federico Moroni, Maurizio Sironi, Mario Raimondi
    Interaction of Ia and IIa Group Cations with the Guanine Site in Cytosine-guanine Nucleic Acid Base Pair: An Ab Initio Hartree Fock Study in the Absence of Basis Set Superposition Error. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:341-349 [Journal]
  13. Noriyuki Kurita, Kinya Kobayashi
    Density Functional MO Calculation for Stacked DNA Base-pairs with Backbones. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:351-357 [Journal]
  14. Beata W. Domagalska, Kazimiera A. Wilk, Henryk Szymusiak, Ryszard Zielinski
    New Conjugated Polyenes with 1, 3-dialkyl-2-thiobarbituric Acid Moiety As Materials for Nonlinear Optics: Theoretical Calculations, Synthesis and Spectral Properties. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:359-367 [Journal]
  15. Henryk Szymusiak, Ryszard Zielinski, Beata W. Domagalska, Kazimiera A. Wilk
    Electronic Structure and Nonlinear Optical Properties of Model Push-pull Polyenes with Modified Indanone Groups: A Theoretical Investigation. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:369-380 [Journal]
  16. Edyta Wozniak, Stanislaw Oldziej, Jerzy Ciarkowski
    Molecular Modeling of the Catalytic Domain of Serine/threonine Phosphatase-1with the Zn2+ and Mn2+ Di-nuclear Ion Centers in the Active Site. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:381-390 [Journal]
  17. Hua Xu, Jannie S. J. Van Deventer
    Ab Initio Calculations on the Five-membered Alumino-silicate Framework Rings Model: Implications for Dissolution in Alkaline Solutions. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:391-404 [Journal]
  18. Artur Góra, Ewa Broclawik, Mieczyslawa Najbar
    Quantum Chemical Modeling (DFT) of Active Species on the V-W-O Catalyst Surface in Various Redox Conditions. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:405-410 [Journal]
  19. Ewa Broclawik, Tomasz Borowski
    Characteristics of the Ligand-binding Site Interaction for a Series of Arecoline-derived Muscarinic Agonists: A Quantum Chemical Study. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:411-420 [Journal]
  20. Steven Trohalaki, Eric M. Gifford, Ruth Pachter
    Improved QSARs for Predictive Toxicology of Halogenated Hydrocarbons. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:421-427 [Journal]
  21. Marek Skowronek, Irena Roterman, Leszek Konieczny, Barbara Stopa, Janina Rybarska, Barbara Piekarska, Andrzej Górecki, Marek Król
    The Conformational Characteristics of Congo Red, Evans Blue and Trypan Blue. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:429-450 [Journal]
  22. Katarzyna Kulinska, Tadeusz Kulinski, Alexander Lyubartsev, Aatto Laaksonen, Ryszard W. Adamiak
    Spatial Distribution Functions As a Tool in the Analysis of Ribonucleic Acids Hydration - Molecular Dynamics Studies. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:451-457 [Journal]
  23. Michal Zapalowski, Witold M. Bartczak
    Structural and Dynamical Properties of Concentrated Aqueous NaOH Solutions: A Computer Simulation Study. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:459-468 [Journal]
  24. Witold M. Bartczak, Katarzyna Pernal
    Potential Traps for an Excess Electron in Liquid Water. Geometry, Energy Distributions and Lifetime. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:469-482 [Journal]
  25. Bogdan Kuchta, Branka M. Ladanyi
    Monte Carlo Simulations of I2- (CO2)16and I2- (N2O)16Clusters. Minimum Energy Structures and Solvation Energy. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:483-488 [Journal]
  26. Silvia N. Crivelli, Richard H. Byrd, Elizabeth Eskow, Robert B. Schnabel, Richard Yu, Thomas M. Philip, Teresa Head-Gordon
    A Global Optimization Strategy for Predicting -helical Protein Tertiary Structure. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:489-497 [Journal]
  27. Krzysztof A. Olszewski, Lisa Yan, David Edwards, Tina Yeh
    From Fold Recognition to Homology Modeling: An Analysis of Protein Modeling Challenges At Different Levels of Prediction Complexity. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:499-510 [Journal]
  28. Krzysztof Pawlowski, Leszek Rychlewski, John C. Reed, Adam Godzik
    From Fold to Function Predictions: An Apoptosis Regulator Protein BID. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:511-517 [Journal]
  29. Krzysztof Kurzak
    LFP: A PC-program for Ligand-field Analysis of 3dn Ions in Oh and Lower Symmetries. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:519-526 [Journal]
  30. Krzystof T. Wojciechowski, A. Malecki
    SYMTERM - Program for Modelling Chemical Processes in Non-isothermal Conditions. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:527-532 [Journal]
  31. A. A. C. C. Pais, Jorge Luis G. C. Pereira, José Simões Redinha
    Nonlinear Regression in Parameter Estimation From Polarographic Signals. [Citation Graph (0, 0)][DBLP]
    Computers & Chemistry, 2000, v:24, n:3-4, pp:533-539 [Journal]
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