1. Improved convergence of Hartree–Fock style excited-state wavefunctions using second-order optimisation with an exact Hessian

   • Gareth W. Richings
   • Peter B. Karadakov

   Regular Article 26 September 2013 Article: 1400

2. A dispersion-corrected density functional theory case study on ethyl acetate conformers, dimer, and molecular crystal

   • Jan Gerit Brandenburg
   • Stefan Grimme

   Regular Article 24 September 2013 Article: 1399

   

3. Shortcomings of CVD modeling of SiC today

   • Ö. Danielsson
   • P. Sukkaew
   • E. Janzén

   Regular Article 01 October 2013 Article: 1398

   

4. Theoretical study on excited-state intermolecular proton transfer reactions of 1H-pyrrolo[3,2-h]quinoline with water and methanol

   • Nawee Kungwan
   • Rathawat Daengngern
   • Mario Barbatti

   Regular Article 21 September 2013 Article: 1397

   

5. Probing the performances of HISS functionals for the description of excited states of molecular systems

   • Romain Paulino Neto
   • Denis Jacquemin
   • Ilaria Ciofini

   Regular Article 27 September 2013 Article: 1396

   

6. Naphthalene dimer and naphthalene dimer with Ar: calibration calculations and the effect of Ar on the stability and vibrational frequencies

   • Charles W. Bauschlicher
   • Alessandra Ricca

   Regular Article 17 September 2013 Article: 1395

   

7. Theoretical study of the complex reaction of O(³P) with cis-2-butene

   • Boulanouar Messaoudi
   • Sidi Mohamed Mekelleche
   • Nelaine Mora-Diez

   Regular Article 11 September 2013 Article: 1394

   

8. Modeling triplet flavin-indole electron transfer and interradical dipolar interaction: a perturbative approach

   • Laura Zanetti-Polzi
   • Paolo Marracino
   • Andrea Amadei

   Regular Article 13 September 2013 Article: 1393

   

9. How does the ambiguity of the electronic stress tensor influence its ability to reveal the atomic shell structure

   • K. Finzel
   • M. Kohout

   Regular Article 15 September 2013 Article: 1392