1. Hydrogen physisorption in metal–organic frameworks: concepts and quantum chemical calculations

   • German Sastre

   Feature Article 22 May 2010 Pages: 259 - 270

   

2. Theoretical advances in the dissolution studies of mineral–water interfaces

   • Shikha Nangia
   • Barbara J. Garrison

   Feature Article 06 June 2010 Pages: 271 - 284

   

3. Higher hydrogen uptake capacity of C₂H₄Ti⁺ than C₂H₄Ti: a quantum chemical study

   • Nitin Wadnerkar
   • Vijayanand Kalamse
   • Ajay Chaudhari

   Regular Article 19 December 2009 Pages: 285 - 292

   

4. An amber compatible molecular mechanics force field for the anticancer drug topotecan

   • Giovanni Chillemi
   • Andrea Coletta
   • Alessandro Desideri

   Regular Article 19 December 2009 Pages: 293 - 302

   

5. Ab initio study of the cooperativity between NH···N and NH···C hydrogen bonds in H₃N–HNC–HNC complex

   • Baoan Gong
   • Bo Jing
   • Jiazhong Sun

   Regular Article 19 December 2009 Pages: 303 - 309

   

6. The role of orbital transformations in coupled-pair functionals

   • Christian Kollmar
   • Andreas Heßelmann

   Regular Article 27 December 2009 Pages: 311 - 325

   

7. Thermal unimolecular decomposition mechanism of 2,4,6-trinitrotoluene: a first-principles DFT study

   • Xiao-Fang Chen
   • Ji-Feng Liu
   • Ke-Li Han

   Regular Article 14 January 2010 Pages: 327 - 344

   

8. Enhanced detonation sensitivities of silicon analogs of PETN: reaction force analysis and the role of σ–hole interactions

   • Jane S. Murray
   • Pat Lane
   • Peter Politzer

   Regular Article 12 January 2010 Pages: 345 - 354

   

9. Predicting rate constants of OH radical reactions with organic substances: advances for oxygenated organics through a molecular orbital HF/6-31G** approach

   • Anna Böhnhardt
   • Ralph Kühne
   • Gerrit Schüürmann

   Regular Article 16 January 2010 Pages: 355 - 367

   

10. Relativistic double-zeta, triple-zeta, and quadruple-zeta basis sets for the lanthanides La–Lu

    • André S. P. Gomes
    • Kenneth G. Dyall
    • Lucas Visscher

    Regular Article Open access 23 January 2010 Pages: 369 - 381

    

11. The low-lying electronic states of BeAs: a first principles characterization

    • Tiago Vinicius Alves
    • Willian Hermoso
    • Fernando R. Ornellas

    Regular Article 22 January 2010 Pages: 383 - 391

    

12. A localized electrons detector for atomic and molecular systems

    • Hugo J. Bohórquez
    • Russell J. Boyd

    Regular Article 09 February 2010 Pages: 393 - 400

    

13. Adsorption of tetralin and hydrogenated intermediates and products on the (100) surfaces of Ir, Pt and Pd: a DFT study

    • Xiang Li
    • Madaliene S. M. Wong
    • Kok Hwa Lim

    Regular Article 11 February 2010 Pages: 401 - 409

    

14. Oscillator strengths and photoionisation cross sections for Rydberg transitions in acetaldehyde

    • M. V. Vega
    • C. Lavín
    • I. Martín

    Regular Article 11 February 2010 Pages: 411 - 418

    

15. Theoretical study on dithieno[3,2-b:2′,3′-d]phosphole derivatives: high-efficiency blue-emitting materials with ambipolar semiconductor behavior

    • Jie Wu
    • Shuixing Wu
    • Zhongmin Su

    Regular Article 14 February 2010 Pages: 419 - 427