1. Theoretical studies on the mechanisms of NCCO + O₂ reaction

   • Yi-Zhen Tang
   • Jing-Yu Sun
   • Rong-Shun Wang

   Regular Article 18 August 2007 Pages: 297 - 303

2. Modeling of the solid-state packing of charged chains (PEDOT) in the presence of the counterions (TSA) and the solvent (DEG)

   • A. Dkhissi
   • D. Beljonne
   • B. Groenendaal

   Regular Article 11 September 2007 Pages: 305 - 312

3. Geometry, electronic structure and energy barriers of all possible isomers of Fe₂C₃ nanoparticle

   • M. V. Ryzhkov
   • A. L. Ivanovskii
   • B. Delley

   Regular Article 02 September 2007 Pages: 313 - 318

4. Theoretical studies on the reactions of hydroxyl radicals with trimethylsilane and tetramethylsilane

   • Hui Zhang
   • Gui-Ling Zhang
   • Ze-Sheng Li

   Regular Article 05 October 2007 Pages: 319 - 327

5. Theoretical predication of third-order optical nonlinearities of [Al₄MAl₄] ⁿ⁻ (n = 0–2, M = Ti, V and Cr) clusters

   • L. Fang
   • G. C. Yang
   • Z. M. Su

   Regular Article 09 October 2007 Pages: 329 - 333

6. The Si-doped planar tetracoordinate carbon (ptC) unit CAl₃Si⁻ could be used as a building block or inorganic ligand during cluster-assembly

   • Li-Ming Yang
   • Yi-Hong Ding
   • Chia-Chung Sun

   Regular Article 09 October 2007 Pages: 335 - 342

7. Structural and vibrational theoretical analysis of protonated formaldehyde in its \(\tilde{X}^{1} A^{\prime}\) ground electronic state

   • María Eugenia Castro
   • Alfonso Niño
   • Camelia Muñoz-Caro

   Regular Article 10 October 2007 Pages: 343 - 354

8. Quantum computation of the properties of helium using two-body and three-body intermolecular potentials: a molecular dynamics study

   • Elaheh K. Goharshadi
   • Mohsen Abbaspour
   • Mahmood Baherololoom

   Regular Article 25 October 2007 Pages: 355 - 368

9. Global warming potential predictions for hydrofluoroethers with two carbon atoms

   • Paul Blowers
   • Kyle Franklin Tetrault
   • Yirla Trujillo-Morehead

   Regular Article 06 November 2007 Pages: 369 - 381

10. Shift equations iteration solution to n-level close coupled equations, and the two-level nonadiabatic tunneling problem revisited

    • Randall S. Dumont
    • Stephen W. K. Lam

    Regular Article 06 November 2007 Pages: 383 - 405

11. Counter-ion effect in the nucleophilic substitution reactions at silicon: a G2M(+) level theoretical investigation

    • Yi Ren
    • Xin Wang
    • Ning-Bew Wong

    Letter 26 September 2007 Pages: 407 - 411