Numerical solution methods for large, difficult kinetic master equations Terry J. FrankcombeSean C. Smith Feature Article 19 August 2009 Pages: 303 - 317
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 JezierskaJarosław J. PanekRiccardo Mazzarello Regular Article 08 August 2009 Pages: 319 - 330
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 JinJingping Zhang Regular Article 31 July 2009 Pages: 331 - 338
Effect of one ligand substitution on charge transfer and optical properties in mer-Alq3: a theoretical study Ahmad IrfanJingping Zhang Regular Article 06 August 2009 Pages: 339 - 344
Structure, stability and electronic property of the gold-doped germanium clusters: AuGe n (n = 2–13) Xiao-Jun LiKe-He Su Regular Article 14 August 2009 Pages: 345 - 354
Reaction force analyses of nitro-aci tautomerizations of trinitromethane, the elusive trinitromethanol, picric acid and 2,4-dinitro-1H-imidazole Jane S. MurrayPat LanePeter Politzer Regular Article 19 August 2009 Pages: 355 - 363
On finite basis set implementation of the exchange-only optimized effective potential method Vitaly N. GlushkovSergiy I. FesenkoHariton M. Polatoglou Regular Article 21 August 2009 Pages: 365 - 376
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 WåhlinBernd SchimmelpfennigValérie Vallet Regular Article 16 September 2009 Pages: 377 - 384
First principles calculations on the origin of violet-blue and green light photoluminescence emission in SrZrO3 and SrTiO3 perovskites Valéria M. LongoLaécio S. CavalcanteElson Longo Regular Article 03 September 2009 Pages: 385 - 394
Electronic structure and optical properties of chelating heteroatomic conjugated molecules: a SAC-CI study Yun-Peng LuMasahiro Ehara Regular Article 03 September 2009 Pages: 395 - 408
Theoretical study on the ion–molecule reaction of HCN+ with NH3 Yan LiHui-ling LiuChia-chung Sun Regular Article 19 September 2009 Pages: 409 - 420
Zwitterionic structures of strained cis-pyramidalized disilenes: fact or artifact Zoran GlasovacIvana AntolDavor Margetić Regular Article 22 September 2009 Pages: 421 - 430
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 HaoJin-Rong LiuJu-Cai Yang Regular Article 22 September 2009 Pages: 431 - 437
Theoretical study of the potential energy surface for CH3 and CH4 losses from ethyltoluenes Guzel G. GarifzianovaGrigorii M. Khrapkovskii Regular Article 23 September 2009 Pages: 439 - 444
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. EsquivelNelson Flores-GallegosJuan Antolín Regular Article 29 September 2009 Pages: 445 - 460
