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Journal of Computational Chemistry
2001, volume: 22, number: 13

  1. Gernot Frenking, Norman L. Allinger
    Editors' preface. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:7-8 [Journal]
  2. Paul von Ragué Schleyer
    An appreciation. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:9-11 [Journal]
  3. Glênisson de Oliveira, Jan M. L. Martin, Indira K. C. Silwal, Joel F. Liebman
    Definitive heat of formation of methylenimine, CH2NH, and of methylenimmonium ion, CH2NH2+, by means of W2 theory . [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1297-1305 [Journal]
  4. Wim Klopper, Claire C. M. Samson, György Tarczay, Attila G. Császár
    Equilibrium inversion barrier of NH3 from extrapolated coupled-cluster pair energies. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1306-1314 [Journal]
  5. Noboru Watanabe, Yohei Kamata, Kota Yamauchi, Yasuo Udagawa
    Calculation of X-ray scattering intensities by means of the coupled cluster singles and doubles model. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1315-1320 [Journal]
  6. F. Wang, H. Mackenzie-Ross, David A. Winkler, Ian E. McCarthy, Laurence Campbell, Michael J. Brunger
    A high-resolution electron momentum spectroscopy and density functional theory study into the complete valence electronic structure of allene. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1321-1333 [Journal]
  7. Li Jie Wang, Se Li, Qian Shu Li
    Theoretical studies on a possible synthesis reaction pathway on N8 (CS) clusters. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1334-1339 [Journal]
  8. Melissa L. P. Price, Dennis Ostrovsky, William L. Jorgensen
    Gas-phase and liquid-state properties of esters, nitriles, and nitro compounds with the OPLS-AA force field. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1340-1352 [Journal]
  9. Kaoru Kobayashi, Yuko Sano, Shigeru Nagase
    Theoretical study of endohedral metallofullerenes: Sc3-nLanN@C80 (n=0-3). [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1353-1358 [Journal]
  10. N. Balucani, O. Asvany, Y. T. Lee, Ralf I. Kaiser, N. Galland, M. T. Rayez, Y. Hannachi
    Gas-phase detection of the HBCC (X1) molecule: a combined crossed beam and computational study of the B(2P)+C2H2(1g+) reaction . [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1359-1365 [Journal]
  11. Stanislav Ya. Umanskii, Konstantin P. Novoselov, Airat Kh. Minushev, Magdalena Siodmiak, Gernot Frenking, Anatoli A. Korkin
    Thermodynamics and kinetics of initial gas phase reactions in chemical vapor deposition of titanium nitride. Theoretical study of TiCl4 ammonolysis. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1366-1376 [Journal]
  12. Amnon Stanger, Elena Tkachenko
    Strain induced bond localization in strained aromatic compounds with extended systems. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1377-1386 [Journal]
  13. Petar M. Mitrasinovic
    Quantitative characterization of the PC bonds in ylides of phosphorus. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1387-1395 [Journal]
  14. Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger
    Molecular mechanics (MM4) calculations on carbonyl compounds part I: aldehydes. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1396-1425 [Journal]
  15. Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger
    Molecular mechanics calculations on carbonyl compounds. II. Open-chain ketones. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1426-1450 [Journal]
  16. Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger
    Molecular mechanics calculations on carbonyl compounds. III. Cycloketones. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1451-1475 [Journal]
  17. Charles H. Langley, Jenn-Huei Lii, Norman L. Allinger
    Molecular mechanics calculations on carbonyl compounds. IV. Heats of formation. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1476-1483 [Journal]
  18. Cheol Ho Choi, Klaus Ruedenberg, Mark S. Gordon
    New parallel optimal-parameter fast multipole method (OPFMM). [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1484-1501 [Journal]
  19. Masahiko Hada, Jian Wan, Ryoichi Fukuda, Hiroshi Nakatsuji
    Quasirelativistic study of 125Te nuclear magnetic shielding constants and chemical shifts. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1502-1508 [Journal]
  20. Asit K. Chandra, Tadafumi Uchimaru
    Reaction of OH radical with mono-, di-, and trichloroacetaldehyde: an ab initio study. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1509-1521 [Journal]
  21. Trung Ngoc Le, Alexander M. Mebel, Ralf I. Kaiser
    Ab initio study of C4H3 potential energy surface and reaction of ground-state carbon atom with propargyl radical. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1522-1535 [Journal]
  22. Masae Takahashi, Mitsuo Kira, Kenkichi Sakamoto, Thomas Müller, Yitzhak Apeloig
    Theoretical prediction of vertical transition energies of diaminosilylenes and aminosubstituted disilenes. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1536-1541 [Journal]
  23. Eluvathingal D. Jemmis, M. Ramalingam, Elambalassery G. Jayasree
    Cationic Closo Carboranes - Promising Weakly Coordinating Ions. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1542-1551 [Journal]
  24. Brian J. Duke
    Choice of Spin-Orbit Correction Terms in Gaussian Model Chemistries. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1552-1556 [Journal]
  25. Corinne Lacaze-Dufaure, Tzonka Mineva, Nino Russo
    On the interaction of Mo and Mo2 with NH3, C2H4, and C3H6 . [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1557-1564 [Journal]
  26. David A. Hrovat, Richard Vaughan Williams, Alan C. Goren, Weston Thatcher Borden
    B3LYP calculations on bishomoaromaticity in substituted semibullvalenes*. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1565-1573 [Journal]
  27. Matthew L. Leininger, C. David Sherrill, Wesley D. Allen, Henry F. Schaefer III
    Systematic Study of Selected Diagonalization Methods for Configuration Interaction Matrices. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1574-1589 [Journal]
  28. Kathryn N. Rankin, Russell J. Boyd
    A density functional theory study of the dimers of HX (X = F, Cl, and Br). [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1590-1597 [Journal]
  29. R. B. Sunoj, P. Lakshminarasimhan, V. Ramamurthy, J. Chandrasekhar
    Configuration interaction and density functional study of the influence of lithium cation complexation on vertical and adiabatic excitation energies of enones. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1598-1604 [Journal]
  30. Matthias Prall, Alexander Wittkopp, Andrey A. Fokin, Peter R. Schreiner
    Substituent effects on the Bergman cyclization of (Z)-1, 5-hexadiyne-3-enes: a systematic computational study. [Citation Graph (0, 0)][DBLP]
    Journal of Computational Chemistry, 2001, v:22, n:13, pp:1605-1614 [Journal]
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