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Electronic Journal of Theoretical Chemistry

Cover image for Electronic Journal of Theoretical Chemistry

1997

Volume 2, Issue 1

Pages 1–364

  1. Research Articles

    1. Top of page
    2. Research Articles
    3. Software Reviews
    4. Research Articles
    5. Book Reviews
    6. Research Articles
    1. You have free access to this content
      A scaled quantum mechanical force field for hexachlorocyclotriphosphazene trimer (NPCl2)3 (pages 1–10)

      A. Elass, G. Vergoten, P. Dhamelincourt, R. Becquet and R. De Jaeger

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.31

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      A scaled quantum mechanical force field for hexachlorocyclophosphazene trimer (NPCl2)3. Force field transferability to the octachlorocyclophosphazene tetramer (NPCl2)4 and the decachlorocyclophosphazene pentamer (NPCl2)5 (pages 11–23)

      A. Elass, G. Vergoten, P. Dhamelincourt and R. Becquet

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.32

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      The prediction of the 11B NMR signal positions of trigonal boranes using statistical methods (pages 24–48)

      J. R. Nanney, R. E. Jetton and C. A. L. Mahaffy

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.33

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      Ab initio study of the static dipole polarizability of neutral and charged naphthalene (pages 49–55)

      H. J. S. Machado and A. Hinchliffe

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.28

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      Alkaline and acidic hydrolysis of the β-lactam ring (pages 56–65)

      J. Frau, M. Coll, J. Donoso, F. Muñoz, B. Vilanova and F. García-Blanco

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.34

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      Explicit formulae for integrals of s and p type GTFs (pages 66–70)

      C. A Baxter and D. B Cook

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.36

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      A theoretical study using ab initio triple-zeta basis sets of some mesoionic compounds (pages 71–84)

      J. W. Wiench, L. Stefaniak, A. Tabaszewska and G. A. Webb

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.35

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      A quantum mechanical force field for amidocyano-pyridinium methylide. Force field transferability to the cycloimmonium ylides (pages 85–95)

      Y. Karzazi, G. Vergoten and G. Surpateanu

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.39

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      Solids modeled by ab initio crystal field methods. Part 14. Structure of four polymorphic forms of sulfapyridine (pages 96–108)

      K. Franckaerts, A. Peeters, A. T. H. Lenstra and C. Van Alsenoy

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.41

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      Ab initio study on fullerene C44 and its hydrogenates (pages 109–117)

      M. Lin, M. Chen, Q. Zhang, Y.-N. Chiu and S.-T. Lai

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.38

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      Molecular conformations and intramolecular hydrogen bonding of 3-formylmalondialdehyde and 3-formylacetylacetone. An ab initio study (pages 118–129)

      G. Buemi and F. Zuccarello

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.42

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      Ionic to covalent bonding: a density functional theory study of linear and bent X2Y3 monomers (X = B, Al, Ga, In; Y = O, S, Se) (pages 130–138)

      E. D. Jemmis, K. T. Giju and J. Leszczynski

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.37

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      First principles prediction of crystal structures of CO2 (pages 139–148)

      N. Tajima, S. Tsuzuki, K. Tanabe, K. Aoki and T. Hirano

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.40

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      Theoretical study of the stable C2 and Cs symmetry isomers of urea (pages 149–159)

      M. Spoliti, A. Pieretti, L. Bencivenni and N. Sanna

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.49

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      Vicinal ring H/H Coupling Constants of γ-lactones containing two hydroxyl groups (pages 160–167)

      I. Dinarés, A. Entrena, C. Jaime, C. Segura and J. Font

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.43

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      Solids modeled by ab initio crystal field methods. Part 16: An ab initio study of the geometry of 2-(2-methyl-3-chloroanilino) nicotinic acid: gas phase and solid state calculations (pages 168–179)

      K. Franckaerts, A. Peeters, A. T. H. Lenstra and C. Van Alsenoy

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.50

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      Interactions of C2H2 and HCN with ground-state atoms from hydrogen to argon (pages 180–194)

      S. Hoshino and K. Ohno

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.44

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      Conformational investigations of two diastereoisomers of the tripeptide Nα-Z-Nϵ-Bz-Lys-Ala-Sar-OBzl. 1. Molecular dynamics simulations using the AMBER and the SPASIBA force fields (pages 195–205)

      P. Chavatte, P. Lagant, J. P. Henichart, D. Lesieur and G. Vergoten

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.46

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      Conformational investigations of two diastereoisomers of the tripeptide Nα-Z-Nϵ-Bz-Lys-Ala-Sar-OBzl. 2. Infrared and Raman studies and normal modes analysis (pages 206–214)

      P. Chavatte, P. Lagant, J. P. Henichart, D. Lesieur and G. Vergoten

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.47

  2. Software Reviews

    1. Top of page
    2. Research Articles
    3. Software Reviews
    4. Research Articles
    5. Book Reviews
    6. Research Articles
    1. You have free access to this content
      CS Chem3D Pro 3.5 and CS MOPAC Pro (Mac and Windows) UK (pages 215–217)

      A. Hinchliffe

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.54

  3. Research Articles

    1. Top of page
    2. Research Articles
    3. Software Reviews
    4. Research Articles
    5. Book Reviews
    6. Research Articles
    1. You have free access to this content
      Theoretical study on rotational barriers of 1,3-dipoles and mechanisms of 1,3-dipolar reactions (pages 218–235)

      Y. Yoshioka, D. Yamaki, S. Kiribayashi, T. Tsunesada, M. Nishino, K. Yamaguchi, K. Mizuno and I. Saito

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.51

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      Theoretical study on electronic structures of oxygenated dipoles and mechanisms of ozonolysis reactions (pages 236–252)

      Y. Yoshioka, D. Yamaki, S. Kubo, M. Nishino, K. Yamaguchi, K. Mizuno and I. Saito

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.52

  4. Book Reviews

    1. Top of page
    2. Research Articles
    3. Software Reviews
    4. Research Articles
    5. Book Reviews
    6. Research Articles
    1. You have free access to this content
      CD-ROM Version 1.0, Tables of Integrals, Series and Products, Fifth Edition by I.S. Gradshteyn and I.M. Ryzhik edited by Alan Jeffery. Academic Press (1996) price $79.95 (pages 253–254)

      A. Hinchliffe

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.57

  5. Research Articles

    1. Top of page
    2. Research Articles
    3. Software Reviews
    4. Research Articles
    5. Book Reviews
    6. Research Articles
    1. You have free access to this content
      Density functional studies of molecular polarizabilities. Part 5: cyclopropane and related compounds (cyclo-C2H4XHη where XHη = BH, AlH, GaH, CH2, SiH2, GeH2, NH, PH, AsH, O, S and Se) (pages 255–262)

      A. Hinchliffe and H. J. S. Machado

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.58

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      Metal-ligand interactions of the Cu-NO complex at the ground and low-lying excited states: an ab initio MO study (pages 263–267)

      H. Tachikawa, T. Iyama and T. Hamabayashi

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.55

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      Modulating force constants in molecular springs (pages 268–272)

      M. Jalaie, S. Weatherhead, K. B. Lipkowitz and D Robertson

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.56

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      A density functional theory derived force field for the dicyano-pyridinium methylide (pages 273–282)

      Y. Karzazi, G. Vergoten and G. Surpateanu

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.59

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      A comparative X-Ray diffraction study and MO AM1 semi-empirical calculations on the 1-carbethoxymethyl-4 triazolium-4′nitrobenzoyl-2″,3″,4″ trinitrophenyl methylide (pages 283–290)

      Y. Karzazi, G. Surpateanu and G. Vergoten

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.60

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      On the performance of local coupled cluster theory at the complete basis set limit (pages 291–295)

      F. R. Bennett

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.45

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      The theoretical basis of electronegativity (pages 296–301)

      J. C. A. Boeyens and J. du Toit

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.61

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      Importance of steric effect on the hydrogen bond strength of malondialdehyde and acetylacetone 3-substituted derivatives. An ab initio study (pages 302–314)

      G. Buemi and F. Zuccarello

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.62

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      Density functional studies of molecular polarizabilities Part 3: ethene, buta-1,3-diene and hexa-1,3,5-triene (pages 315–324)

      A. Hinchliffe and H. J. Soscún-M

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.53

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      Density functional studies of molecular polarizabilities Part 4: the C10H8 molecules azulene, fulvalene and napthalene (pages 325–336)

      A. Hinchliffe, J. J. Perez and H. J. S. Machado

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.63

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      Symmetry-polarized unresticted Hartree-Fock approach to transition metals in solids (pages 337–364)

      E. G Noda and V. S Goroshkov

      Article first published online: 15 MAR 2001 | DOI: 10.1002/ejtc.48

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