1. Theoretical chemistry: current applications to photochemistry and thermochemistry

   • Fernando R. Ornellas

   Regular Article 11 January 2012 Article: 1086

2. Conduction modulation of π-stacked ethylbenzene wires on Si(100) with substituent groups

   • Manuel Smeu
   • Robert A. Wolkow
   • Hong Guo

   Regular Article 07 January 2012 Article: 1085

   

3. Electron correlation methods based on the random phase approximation

   • Henk Eshuis
   • Jefferson E. Bates
   • Filipp Furche

   Regular Article 14 January 2012 Article: 1084

   

4. Calculation of the zero-point energy from imaginary-time quantum trajectory dynamics in Cartesian coordinates

   • Sophya Garashchuk

   Regular Article 11 January 2012 Article: 1083

   

5. Negative energy states in relativistic quantum chemistry

   • Christoph van Wüllen

   Regular Article 11 January 2012 Article: 1082

6. Exact decoupling of the relativistic Fock operator

   • Daoling Peng
   • Markus Reiher

   Regular Article Open access 07 January 2012 Article: 1081

7. Fully relativistic theories and methods for NMR parameters

   • Yunlong Xiao
   • Qiming Sun
   • Wenjian Liu

   Regular Article 11 January 2012 Article: 1080

8. Chemical accuracy in ab initio thermochemistry and spectroscopy: current strategies and future challenges

   • Kirk A. Peterson
   • David Feller
   • David A. Dixon

   Regular Article 11 January 2012 Article: 1079

   

9. Nanoparticle morphology and aspect ratio effects in Ag/PVDF nanocomposites

   • Christopher K. Rowan
   • Irina Paci

   Regular Article 11 January 2012 Article: 1078

   

10. Theoretical characterization of reaction dynamics in the gas phase and at interfaces

    • Hua Guo

    Regular Article 11 January 2012 Article: 1077

11. Toward ab initio refinement of protein X-ray crystal structures: interpreting and correlating structural fluctuations

    • Olle Falklöf
    • Charles A. Collyer
    • Jeffrey R. Reimers

    Regular Article 11 January 2012 Article: 1076

    

12. Time-dependent wave packet propagation using quantum hydrodynamics

    • Brian K. Kendrick

    Regular Article 11 January 2012 Article: 1075

    

13. Fifty years of TCA

    • Christopher J. Cramer

    Editorial 13 January 2012 Article: 1074

14. Electronically excited states and photodynamics: a continuing challenge

    • Felix Plasser
    • Mario Barbatti
    • Hans Lischka

    Regular Article 11 January 2012 Article: 1073

    

15. Dynamics of collisions of hydroxyl radicals with fluorinated self-assembled monolayers

    • Diego Troya

    Regular Article 11 January 2012 Article: 1072

    

16. Electronic structure theory: present and future challenges

    • So Hirata

    Regular Article 11 January 2012 Article: 1071

17. Explicitly correlated wave functions: summary and perspective

    • Seiichiro Ten-no

    Regular Article 13 January 2012 Article: 1070

    

18. Uniform electron gases

    • Peter M. W. Gill
    • Pierre-François Loos

    Regular Article 13 December 2011 Article: 1069

    

19. A full-dimensional time-dependent wave packet study of the OH + CO → H + CO₂ reaction

    • Shu Liu
    • Xin Xu
    • Dong H. Zhang

    Regular Article 11 January 2012 Article: 1068

    

20. Computational modeling of extended systems

    • Gino A. DiLabio

    Regular Article 13 January 2012 Article: 1067