1. Electron localizability indicator for correlated wavefunctions. III: singlet and triplet pairs

   • M. Kohout
   • F. R. Wagner
   • Yu. Grin

   Regular Article Open access 14 November 2007 Pages: 413 - 420

2. Harmonic averaging of smooth permittivity functions in finite-difference Poisson–Boltzmann Electrostatics

   • Stephen T. Kottmann

   Regular Article 27 November 2007 Pages: 421 - 427

3. Current–voltage curves for molecular junctions: the issue of the basis set for the metal contacts

   • Charles W. Bauschlicher Jr.
   • John W. Lawson

   Regular Article 27 November 2007 Pages: 429 - 435

4. Computation of large systems with an economic basis set: systems in excited states

   • Q. S. Li
   • R. Q. Zhang

   Regular Article 06 December 2007 Pages: 437 - 443

5. Theoretical studies on the reactions of acetone with chlorine atom and methyl radical

   • Hui Zhang
   • Gui-ling Zhang
   • Ze-sheng Li

   Regular Article 04 January 2008 Pages: 445 - 451

6. A theoretical study of thermodynamics and kinetics of nitrosamines: a potential no carrier

   • Chin-Hung Lai
   • Pi-Tai Chou

   Regular Article 22 December 2007 Pages: 453 - 462

7. A quantitative prediction of the electronic spectra of thiocarbonyl chromophores: TD-DFT versus SAC-CI

   • Julien Preat
   • Denis Jacquemin
   • Eric A. Perpète

   Regular Article 04 January 2008 Pages: 463 - 468

8. Intramolecular charge transfer in π-conjugated oligomers: a theoretical study on the effect of temperature and oxidation state

   • Massimiliano Aschi
   • Maira D’Alessandro
   • Andrea Amadei

   Regular Article 11 January 2008 Pages: 469 - 476

9. Car-Parrinello molecular dynamics simulations and EPR property calculations on aqueous ubisemiquinone radical anion

   • James R. Asher
   • Martin Kaupp

   Regular Article 19 January 2008 Pages: 477 - 487

10. Theoretical design of blue emitting materials based on symmetric and asymmetric spirosilabifluorene derivatives

    • Miao Sun
    • Ben Niu
    • Jingping Zhang

    Regular Article 16 February 2008 Pages: 489 - 500

11. Theoretical study on the structures, isomerization and stability of SiC₃H isomers

    • Hao Sun
    • Nannan Tan
    • Rongshun Wang

    Regular Article 29 February 2008 Pages: 501 - 509

12. Can extrapolation to the basis set limit be an alternative to the counterpoise correction? A study on the helium dimer

    • A. J. C. Varandas

    Regular Article 29 February 2008 Pages: 511 - 521

13. Dyall K G, Fægri K, Jr.: Introduction to Relativistic Quantum Chemistry

    • Christopher J. Cramer

    Book Review 27 November 2007 Pages: 523 - 524

14. The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06 functionals and 12 other functionals

    • Yan Zhao
    • Donald G. Truhlar

    Erratum Open access 15 January 2008 Pages: 525 - 525