1. Numerical solution methods for large, difficult kinetic master equations

   • Terry J. Frankcombe
   • Sean C. Smith

   Feature Article 19 August 2009 Pages: 303 - 317

   

2. Structural and electronic structure differences due to the O–H···O and O–H···S bond formation in selected benzamide derivatives: a first-principles molecular dynamics study

   • Aneta Jezierska
   • Jarosław J. Panek
   • Riccardo Mazzarello

   Regular Article 08 August 2009 Pages: 319 - 330

   

3. Substituent effects in the tuning of excited-state intramolecular proton transfer and optical properties of the derivatives of 2-(2-hydroxyphenyl)-5-phenyl-1,3,4-oxadiazole

   • Ruifa Jin
   • Jingping Zhang

   Regular Article 31 July 2009 Pages: 331 - 338

   

4. Effect of one ligand substitution on charge transfer and optical properties in mer-Alq3: a theoretical study

   • Ahmad Irfan
   • Jingping Zhang

   Regular Article 06 August 2009 Pages: 339 - 344

   

5. Structure, stability and electronic property of the gold-doped germanium clusters: AuGe _n (n = 2–13)

   • Xiao-Jun Li
   • Ke-He Su

   Regular Article 14 August 2009 Pages: 345 - 354

   

6. Reaction force analyses of nitro-aci tautomerizations of trinitromethane, the elusive trinitromethanol, picric acid and 2,4-dinitro-1H-imidazole

   • Jane S. Murray
   • Pat Lane
   • Peter Politzer

   Regular Article 19 August 2009 Pages: 355 - 363

   

7. On finite basis set implementation of the exchange-only optimized effective potential method

   • Vitaly N. Glushkov
   • Sergiy I. Fesenko
   • Hariton M. Polatoglou

   Regular Article 21 August 2009 Pages: 365 - 376

   

8. On the combined use of discrete solvent models and continuum descriptions of solvent effects in ligand exchange reactions: a case study of the uranyl(VI) aquo ion

   • Pernilla Wåhlin
   • Bernd Schimmelpfennig
   • Valérie Vallet

   Regular Article 16 September 2009 Pages: 377 - 384

   

9. First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO₃ and SrTiO₃ perovskites

   • Valéria M. Longo
   • Laécio S. Cavalcante
   • Elson Longo

   Regular Article 03 September 2009 Pages: 385 - 394

   

10. Electronic structure and optical properties of chelating heteroatomic conjugated molecules: a SAC-CI study

    • Yun-Peng Lu
    • Masahiro Ehara

    Regular Article 03 September 2009 Pages: 395 - 408

    

11. Theoretical study on the ion–molecule reaction of HCN⁺ with NH₃

    • Yan Li
    • Hui-ling Liu
    • Chia-chung Sun

    Regular Article 19 September 2009 Pages: 409 - 420

    

12. Zwitterionic structures of strained cis-pyramidalized disilenes: fact or artifact

    • Zoran Glasovac
    • Ivana Antol
    • Davor Margetić

    Regular Article 22 September 2009 Pages: 421 - 430

    

13. Study on structures and electron affinities of small potassium–silicon clusters Si _n K (n = 2–8) and their anions with Gaussian-3 theory

    • Dong-Sheng Hao
    • Jin-Rong Liu
    • Ju-Cai Yang

    Regular Article 22 September 2009 Pages: 431 - 437

    

14. Theoretical study of the potential energy surface for CH₃ and CH₄ losses from ethyltoluenes

    • Guzel G. Garifzianova
    • Grigorii M. Khrapkovskii

    Regular Article 23 September 2009 Pages: 439 - 444

    

15. Phenomenological description of the transition state, and the bond breaking and bond forming processes of selected elementary chemical reactions: an information-theoretic study

    • Rodolfo O. Esquivel
    • Nelson Flores-Gallegos
    • Juan Antolín

    Regular Article 29 September 2009 Pages: 445 - 460