1. Preface

   • ZhiGang Shuai

   Editorial 26 September 2014 Pages: 1315 - 1316

2. Evolution of computers and simulations: from science and technology to the foundations of society

   • Enrico Clementi

   Feature Articles 30 July 2014 Pages: 1317 - 1329

3. Theoretical description of the geometric and electronic structures of organic-organic interfaces in organic solar cells: a brief review

   • Yao-Tsung Fu
   • YuanPing Yi
   • Jean-Luc Brédas

   Feature Articles 30 August 2014 Pages: 1330 - 1339

4. Comparison of reduced point charge models of proteins: Molecular Dynamics simulations of Ubiquitin

   • Laurence Leherte
   • Daniel P. Vercauteren

   Articles 09 August 2014 Pages: 1340 - 1354

5. The Fourier space restricted Hartree-Fock method for the electronic structure calculation of linear poly(tetrafluoroethylene)

   • Joseph G. Fripiat
   • Frank E. Harris

   Articles 28 August 2014 Pages: 1355 - 1362

6. Analyzing excited-state processes and optical signatures of a ratiomeric fluorine anion sensor: a quantum look

   • Adèle D. Laurent
   • Denis Jacquemin

   Articles 19 August 2014 Pages: 1363 - 1368

7. Facile interconversions of topology and aromaticity of expanded porphyrin in solution

   • ZeYu Liu
   • Jing Ma

   Articles 30 August 2014 Pages: 1369 - 1374

8. Effective polarization energy of the naphthalene molecular crystal: a study on the polarizable force field

   • Tao Xu
   • ShiWei Yin

   Articles 29 August 2014 Pages: 1375 - 1382

9. Can electrons attract one another?

   • Lucjan Piela

   Articles 28 August 2014 Pages: 1383 - 1392

10. The relative energies of polypeptide conformers predicted by linear scaling second-order Møller-Plesset perturbation theory

    • Yang Guo
    • Wei Li
    • ShuHua Li

    Articles 04 September 2014 Pages: 1393 - 1398

11. RRS-PBC: a molecular approach for periodic systems

    • Igor Ying Zhang
    • Jun Jiang
    • Yi Luo

    Articles 04 September 2014 Pages: 1399 - 1404

12. Ab initio simulation of the sum-frequency generation response of optically active liquids in the presence of a dc electric field—determination of the absolute molecular configuration

    • Benoît Champagne
    • Olivier Quinet

    Articles 16 August 2014 Pages: 1405 - 1408

13. VBEFP/PCM: a QM/MM/PCM approach for valence-bond method and its application for the vertical excitations of formaldehyde and acetone in aqueous solution

    • Jing Huang
    • FuMing Ying
    • Wei Wu

    Articles 02 September 2014 Pages: 1409 - 1417

14. Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds

    • Marco De La Pierre
    • Roberto Orlando
    • Roberto Dovesi

    Article 20 August 2014 Pages: 1418 - 1426