1. Electronic spectra of EuF studied by a four-component relativistic configuration interaction method

   • Shigeyoshi Yamamoto
   • Hiroshi Tatewaki
   • Hiroko Moriyama

   Regular Article 15 May 2012 Article: 1230

   

2. Identifying the intermediates during the folding/unfolding of protein GB1 with MD simulations

   • Xiaomin Wu
   • Gang Yang
   • Lijun Zhou

   Letter 11 May 2012 Article: 1229

   

3. Ab initio investigation of the structural stability and optical properties of low-density amorphous carbon doped with N, B, and Fe

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

   Regular Article 13 May 2012 Article: 1228

   

4. Theoretical and experimental investigation on the near-infrared and UV–vis spectral regions of a newly synthesized triarylamine electrochromic system

   • Bruna Clara De Simone
   • Angelo Domenico Quartarolo
   • Nino Russo

   Regular Article 08 May 2012 Article: 1225

   

5. Insights into conformational changes of procarboxypeptidase A and B from simulations: a plausible explanation for different intrinsic activity

   • Jitrayut Jitonnom
   • Adrian J. Mulholland

   Regular Article 01 May 2012 Article: 1224

   

6. Methods of continuous translation of the origin of the current density revisited

   • P. Lazzeretti

   Regular Article 29 April 2012 Article: 1222

   

7. Effects of mutations on the absorption spectra of copper proteins: a QM/MM study

   • Antonio Monari
   • Thibaut Very
   • Xavier Assfeld

   Regular Article 25 April 2012 Article: 1221

   

8. A simple analysis of the influence of the solvent-induced electronic polarization on the ¹⁵N magnetic shielding of pyridine in water

   • Rodrigo M. Gester
   • Herbert C. Georg
   • Sylvio Canuto

   Regular Article 04 May 2012 Article: 1220

   

9. Tuning of the anion–π interaction

   • Antonio Bauzá
   • David Quiñonero
   • Antonio Frontera

   Regular Article 22 April 2012 Article: 1219

   

10. DFT/TDDFT investigation of the stepwise deprotonation in tetracycline: pK_a assignment and UV–vis spectroscopy

    • Anna Amat
    • Simona Fantacci
    • Fausto Elisei

    Regular Article 26 April 2012 Article: 1218

    

11. Core correlating basis functions for elements 31–118

    • Kenneth G. Dyall

    Regular Article 17 April 2012 Article: 1217

12. Ab initio parametrized polarizable force field for rutile-type SnO₂

    • Wojciech Miiller
    • Gordon J. Kearley
    • Chris D. Ling

    Regular Article 17 April 2012 Article: 1216

    

13. Structure and electronic properties of hydrated mesityl oxide: a sequential quantum mechanics/molecular mechanics approach

    • Marcus V. A. Damasceno
    • Benedito J. Costa Cabral
    • Kaline Coutinho

    Regular Article 22 April 2012 Article: 1214

    

14. The two-component quantum theory of atoms in molecules (TC-QTAIM): foundations

    • Mohammad Goli
    • Shant Shahbazian

    Regular Article 29 April 2012 Article: 1208