1. Calculation of acidic dissociation constants in water: solvation free energy terms. Their accuracy and impact

   • Nina Sadlej-Sosnowska

   Regular Article 19 January 2007 Pages: 281 - 293

2. A barrier-free molecular radical-molecule reaction: \({^{3}C_{2} (a^{3}\Pi) {+} O_{2} (X^{3} \Sigma)}\)

   • Ming-Hui Zuo
   • Ji-Lai Li
   • Chia-Chung Sun

   Regular Article 20 January 2007 Pages: 295 - 303

3. Cationic dye dimers: a theoretical study

   • P. Homem-de-Mello
   • B. Mennucci
   • A. B. F. da Silva

   Regular Article 22 February 2007 Pages: 305 - 314

4. On the kinetic mechanism of reactions of hydroxyl radical with CHF₂CH_3 − n F _n (n = 1–3)

   • Yue-meng Ji
   • Ze-sheng Li
   • Jing-yao Liu

   Regular Article 23 February 2007 Pages: 315 - 323

5. Understanding the chemical reactivity of phenylhalocarbene systems: an analysis based on the spin-polarized density functional theory

   • Doris Guerra
   • Juan Andrés
   • Patricia Pérez

   Regular Article 24 February 2007 Pages: 325 - 335

6. Theoretical study on the mechanism of OH + HCNO reaction

   • Song Wang
   • Jian-Kang Yu
   • Chia-Chung Sun

   Regular Article 21 February 2007 Pages: 337 - 345

7. A relativistic 4-component general-order multi-reference coupled cluster method: initial implementation and application to HBr

   • Timo Fleig
   • Lasse K. Sørensen
   • Jeppe Olsen

   Regular Article 02 March 2007 Pages: 347 - 356

8. DFT studies of the phosphinidene derivative HPNaF and its insertion reaction with R–H(R=F, OH, NH₂, CH₃)

   • Xiaojun Tan
   • Weihua Wang
   • Zhuangdong Yuan

   Regular Article 10 March 2007 Pages: 357 - 362

9. A study of influence of temperature and N, N-acyl protected keto ylides structure on their predominant transformations

   • D. A. Chuvashov
   • I. V. Vakulin
   • R. F. Talipov

   Regular Article 28 February 2007 Pages: 363 - 369

10. On the electronegativity nonlocality paradox

    • Paul W. Ayers

    Regular Article 13 April 2007 Pages: 371 - 381

11. Theoretical study on structures and stability of triplet SiC₃O isomers

    • Fei Li
    • Xu-Ri Huang
    • Chia-Chung Sun

    Regular Article 26 April 2007 Pages: 383 - 397

12. Density functional theoretical study of A series of pentazolide compounds \(\hbox{A}_{\it n}(\hbox{N}_5)_{\rm 6-{\it n}}^{\it q}\) (A = B, Al, Si, P, and S; n = 1–3; q = +1, 0, −1, −2, and −3)

    • Qian Shu Li
    • Yan Zhang

    Regular Article 30 March 2007 Pages: 399 - 405

13. Classical kinetic energy, quantum fluctuation terms and kinetic-energy functionals

    • I. P. Hamilton
    • Ricardo A. Mosna
    • L. Delle Site

    Regular Article 05 April 2007 Pages: 407 - 415

14. The solvation dynamics of Na⁺ and K⁺ ions in liquid methanol

    • Cristian Faralli
    • Marco Pagliai
    • Vincenzo Schettino

    Regular Article 18 April 2007 Pages: 417 - 423

15. Can semi-empirical models describe HCl dissociation in water?

    • O. I. Arillo-Flores
    • M. F. Ruiz-López
    • M. I. Bernal-Uruchurtu

    Regular Article 06 April 2007 Pages: 425 - 435

16. Spectroscopy of sodium atom in liquid helium cluster: a symmetry adapted cluster-configuration interaction (SAC-CI) study

    • B. Saha
    • R. Fukuda
    • P. K. Mukherjee

    Regular Article 07 June 2007 Pages: 437 - 441

17. Free volume from molecular dynamics simulations and its relationships to the positron annihilation lifetime spectroscopy

    • Dušan Račko
    • Riccardo Chelli
    • Josef Bartoš

    Regular Article 21 April 2007 Pages: 443 - 448