1. Editorial

   • Christopher J. Cramer
   • Donald G. Truhlar

   Editorial 22 February 2011 Pages: 1 - 1

2. Using multipole point charge distributions to provide the electrostatic potential in the variational explicit polarization (X-Pol) potential

   • Hannah R. Leverentz
   • Jiali Gao
   • Donald G. Truhlar

   Regular Article 26 January 2011 Pages: 3 - 13

3. The effect of local approximations on first-order properties from expectation-value coupled cluster theory

   • Tatiana Korona

   Original Paper 24 December 2010 Pages: 15 - 30

   

4. Modeling quantum vibrational excitations in condensed-phase molecular systems

   • Andrea Amadei
   • Isabella Daidone
   • Massimiliano Aschi

   Regular Article 13 January 2011 Pages: 31 - 43

   

5. Determination of the charge transport abilities of polymorphs [C₆F₅Cu]₂(4,4′-bipy) with different interactions: a density functional theoretical investigation

   • Fei Yu
   • Guochun Yang
   • Zhongmin Su

   Regular Article 11 January 2011 Pages: 45 - 51

   

6. Electronic spectrum of F₂CO: theoretical calculations of vertical excitation energies and intensities

   • C. Lavín
   • A. M. Velasco
   • J. Sánchez-Marín

   Regular Article 13 January 2011 Pages: 53 - 61

7. Theoretical design study on photophysical property of the organoboron quinolate derivatives

   • Lu-Yi Zou
   • Ai-Min Ren
   • Ji-Kang Feng

   Regular Article 19 January 2011 Pages: 63 - 71

   

8. Hydrogen abstraction reactions of OH radicals with CF₂ClCClXH (X = F, Cl) and CFCl₂CClXH (X = F, Cl): a mechanistic and kinetic study

   • Li Wang
   • Yuan Zhao
   • Jinglai Zhang

   Regular Article 29 January 2011 Pages: 73 - 84

   

9. Theoretical study of phenol adsorption on the (8, 0) silicon carbide nanotube

   • Jing-xiang Zhao
   • Bo Gao
   • Xuan-zhang Wang

   Regular Article 16 February 2011 Pages: 85 - 92

   

10. Reduction mechanism in class A methionine sulfoxide reductases: a theoretical chemistry investigation

    • E. Thiriot
    • G. Monard
    • M. F. Ruiz-López

    Regular Article 18 February 2011 Pages: 93 - 103

    

11. A computational study of the radical–radical reaction of O(³P) + C₂H₅ with comparisons to gas-phase kinetics and crossed-beam experiments

    • Se-Hee Jung
    • Yong-Pal Park
    • Jong-Ho Choi

    Regular Article 23 February 2011 Pages: 105 - 118

    

12. Theoretical insights into the catalytic mechanism of β-hexosaminidase

    • Óscar Passos
    • Pedro Alexandrino Fernandes
    • Maria João Ramos

    Regular Article 26 February 2011 Pages: 119 - 129