1. Mark S. Gordon

   • Kim K. Baldridge
   • Michael W. Schmidt

   Introduction 16 May 2007 Pages: 1 - 4

2. A microsolvation approach to the prediction of the relative enthalpies and free energies of hydration for ammonium ions

   • G. N. Merrill
   • G. D. Fletcher

   Regular Article 05 May 2007 Pages: 5 - 22

3. Calculating molecular vibrational spectra beyond the harmonic approximation

   • Ching Yeh Lin
   • Andrew T. B. Gilbert
   • Peter M. W. Gill

   Regular Article 27 April 2007 Pages: 23 - 35

4. Improved wood–kirkwood detonation chemical kinetics

   • Kurt R. Glaesemann
   • Laurence E. Fried

   Regular Article 11 May 2007 Pages: 37 - 43

5. Structure, vibrational frequencies, ionization energies, and photoelectron spectrum of the para-benzyne radical anion

   • Vitalii Vanovschi
   • Anna I. Krylov
   • Paul G. Wenthold

   Regular Article 09 May 2007 Pages: 45 - 58

6. Application of renormalized coupled-cluster methods to potential function of water

   • Piotr Piecuch
   • Marta Włoch
   • António J. C. Varandas

   Regular Article 15 May 2007 Pages: 59 - 78

7. Cluster study of surface radicals of Si(111)-7 × 7 reconstructed surface

   • Hee Soon Lee
   • Cheol Ho Choi

   Regular Article 21 April 2007 Pages: 79 - 83

8. Tetra-hydrides of the third-row transition elements: spin–orbit coupling effects on geometrical deformation in WH₄ and OsH₄

   • Taka-aki Hisashima
   • Takeshi Matsushita
   • Azumao Toyota

   Regular Article 08 May 2007 Pages: 85 - 94

9. Quantum chemical prediction of the ¹³C NMR shifts in alkyl and chlorocorannulenes: correction of chlorine effects

   • Kim K. Baldridge
   • Jay S. Siegel

   Regular Article 23 May 2007 Pages: 95 - 106

10. Kinetics of the hydrogen abstraction CHO + Alkane → HCHO + Alkyl reaction class: an application of the reaction class transition state theory

    • Lam K. Huynh
    • Thanh N. Truong

    Regular Article 24 July 2007 Pages: 107 - 118

11. Core-valence correlation consistent basis sets for second-row atoms (Al–Ar) revisited

    • Scott Yockel
    • Angela K. Wilson

    Regular Article 07 June 2007 Pages: 119 - 131

12. Towards a special-purpose computer for Hartree–Fock computations

    • Tirath Ramdas
    • Gregory Egan
    • Kim Baldridge

    Regular Article 28 April 2007 Pages: 133 - 153

13. Ab initio molecular orbital study of the insertion of H₂ into POSS compounds

    • T. Kudo
    • M. Akasaka
    • M. S. Gordon

    Regular Article 10 May 2007 Pages: 155 - 166

14. Effects of conjugation in length and dimension on two-photon properties of fluorene-based chromophores

    • Kiet A. Nguyen
    • Paul N. Day
    • Ruth Pachter

    Regular Article 04 May 2007 Pages: 167 - 175

15. Criteria for pericyclic and pseudopericyclic character of electrocyclization of (Z)-1,2,4,6-heptatetraene and (2Z)-2,4,5-hexatriene-1-imine

    • Shogo Sakai

    Regular Article 01 May 2007 Pages: 177 - 183

16. A new algorithm of two-electron repulsion integral calculations: a combination of Pople–Hehre and McMurchie–Davidson methods

    • Kazuya Ishimura
    • Shigeru Nagase

    Regular Article 18 April 2007 Pages: 185 - 189

17. An ab initio molecular dynamics study on the dissociative recombination reaction of HD₂O⁺ + e⁻

    • Megumi Kayanuma
    • Tetsuya Taketsugu
    • Keisaku Ishii

    Regular Article 28 April 2007 Pages: 191 - 198

18. Spectral-product methods for electronic structure calculations

    • P. W. Langhoff
    • R. J. Hinde
    • J. A. Boatz

    Regular Article 12 June 2007 Pages: 199 - 213

19. 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-class functionals and 12 other functionals

    • Yan Zhao
    • Donald G. Truhlar

    Regular Article Open access 12 July 2007 Pages: 215 - 241

20. A theoretical study of the reaction of Ti⁺ with propane

    • Jerzy Moc
    • Mark S. Gordon

    Regular Article 07 June 2007 Pages: 243 - 261

21. Theoretical study of environmental effects on proton transfer reaction through the peptide bond in a model system

    • Toshio Asada
    • Tadayoshi Takahashi
    • Shiro Koseki

    Regular Article 15 May 2007 Pages: 263 - 271

22. Anharmonic vibrational spectroscopy calculations with electronic structure potentials: comparison of MP2 and DFT for organic molecules

    • Galina M. Chaban
    • R. Benny Gerber

    Regular Article 05 May 2007 Pages: 273 - 279

23. Intrinsic local constituents of molecular electronic wave functions. I. Exact representation of the density matrix in terms of chemically deformed and oriented atomic minimal basis set orbitals

    • Joseph Ivanic
    • Gregory J. Atchity
    • Klaus Ruedenberg

    Regular Article 08 May 2007 Pages: 281 - 294

24. Intrinsic local constituents of molecular electronic wave functions. II. Electronic structure analyses in terms of intrinsic oriented quasi-atomic molecular orbitals for the molecules FOOH, H₂BH₂BH₂, H₂CO and the isomerization HNO → NOH

    • Joseph Ivanic
    • Klaus Ruedenberg

    Regular Article 22 May 2007 Pages: 295 - 305

25. Assessment of Two Surface Monte Carlo (TSMC) method to find stationary points of (H₂O)₁₅ and (H₂O)₂₀ clusters

    • Pradipta Bandyopadhyay

    Regular Article 01 May 2007 Pages: 307 - 312

26. The strength of the σ-, π- and δ-bonds in Re₂Cl ₈ ²⁻

    • Andreas Krapp
    • Matthias Lein
    • Gernot Frenking

    Regular Article 08 May 2007 Pages: 313 - 320