1. A model-integrated computing approach to nanomaterials simulation

   • Christopher R. Iacovella
   • Gergely Varga
   • Peter T. Cummings

   Regular Article 12 December 2012 Article: 1315

   

2. Br₂ dissociation in water clusters: the catalytic role of water

   • J. J. Santoyo-Flores
   • A. Cedillo
   • M. I. Bernal-Uruchurtu

   Regular Article 12 December 2012 Article: 1313

   

3. Ice growth from supercooled aqueous solutions of reactive oxygen species

   • Thilanga P. Liyana-Arachchi
   • Kalliat T. Valsaraj
   • Francisco R. Hung

   Regular Article 09 December 2012 Article: 1309

   

4. First-principles study of structure and stability in Si–C–O-based materials

   • A. Morales-García
   • M. Marqués
   • J. M. Recio

   Regular Article 11 December 2012 Article: 1308

   

5. Search of manifolds of nonsymmetric Valley-Ridge inflection points on the potential energy surface of HCN

   • Benjamin Schmidt
   • Wolfgang Quapp

   Regular Article 05 December 2012 Article: 1305

   

6. Repulsion integrals involving Slater-type functions and Yukawa potential

   • Jaime Fernández Rico
   • Rafael López
   • Ignacio Ema

   Regular Article 11 December 2012 Article: 1304

7. Atomistic simulations of an antimicrobial molecule interacting with a model bacterial membrane

   • Yongle Li
   • Hua Guo

   Regular Article 04 December 2012 Article: 1303

   

8. Theoretical investigations on electronic structures and photophysical properties of N-heteroaryl carbazole derivatives as host materials

   • Ling-Ling Zhang
   • He Ren
   • Xiu-Mei Pan

   Regular Article 30 November 2012 Article: 1302

   

9. Density functional and chemical model study of the competition between methyl and hydrogen scission of propane and β-scission of the propyl radical

   • Marc E. Segovia
   • Kenneth Irving
   • Oscar N. Ventura

   Regular Article 05 December 2012 Article: 1301

   

10. Electronic structure analysis of small gold clusters Au _m (m ≤ 16) by density functional theory

    • Giuseppe Zanti
    • Daniel Peeters

    Regular Article 01 December 2012 Article: 1300

    

11. Solvent effects on the two lowest-lying singlet excited states of 5-fluorouracil

    • Carlos Bistafa
    • Sylvio Canuto

    Regular Article 30 November 2012 Article: 1299

    

12. A simple DFT-based diagnostic for nondynamical correlation

    • Uma R. Fogueri
    • Sebastian Kozuch
    • Jan M. L. Martin

    Regular Article 05 December 2012 Article: 1291