A universal approach for continuum solvent pK a calculations: are we there yet? Junming HoMichelle L. Coote Feature Article 19 November 2009 Pages: 3 - 21
Static and dynamic ionization levels of transition metal-doped zinc chalogenides Cesar Tablero Regular Article 21 October 2009 Pages: 23 - 34
Understanding on absorption and fluorescence electronic transitions of carbazole-based conducting polymers: TD-DFT approaches Songwut SuramitrWichanee MeetoSupa Hannongbua Regular Article 30 October 2009 Pages: 35 - 44
Theoretical investigation on mechanism for OH-initiated oxidation of CH2=C(CH3)CH2OH Weichao ZhangBenni DuChangjun Feng Regular Article 29 October 2009 Pages: 45 - 55
Theoretical studies of decomposition kinetics of CF3CCl2O radical Hari Ji SinghBhupesh Kumar MishraNand Kishor Gour Regular Article 29 October 2009 Pages: 57 - 64
CASPT2 and CASSCF studies on the low-lying electronic states of the HCCO radical and its anion Yue-Jie LiuZeng-Xia ZhaoChia-Chung Sun Regular Article 06 November 2009 Pages: 65 - 73
Dual-level direct dynamics studies on the reactions of tetramethylsilane with chlorine and bromine atoms Hui ZhangGui-ling ZhangZe-sheng Li Regular Article 05 November 2009 Pages: 75 - 82
Molecular structure and spectroscopic properties of polyaromatic heterocycles by first principle calculations: spectroscopic shifts with the adsorption of thiophene on phyllosilicate surface Claro Ignacio Sainz-DíazMisaela Francisco-MárquezAnnik Vivier-Bunge Regular Article Open access 07 November 2009 Pages: 83 - 95
Revised relativistic basis sets for the 5d elements Hf–Hg Kenneth G. DyallAndre S. P. Gomes Letter 20 December 2009 Pages: 97 - 100