Calculations and assignments of endohedral helium-3 chemical shifts of open-cage fullerenes and higher fullerenes Guan-Wu WangPing Wu Regular Article 06 February 2009 Pages: 375 - 381
Thermodynamic features and environmental effects in a two-states molecular device under strict electrochemical control Costantino ZazzaGiordano ManciniMassimiliano Aschi Regular Article 17 February 2009 Pages: 383 - 390
A theoretical study of the thermodynamics and kinetics of small organosulfur compounds Aäron G. VandeputteMarie-Françoise ReyniersGuy B. Marin Regular Article 22 February 2009 Pages: 391 - 412
An adaptive density-guided approach for the generation of potential energy surfaces of polyatomic molecules Manuel SpartaDaniele ToffoliOve Christiansen Regular Article 01 March 2009 Pages: 413 - 429
Theoretical study on the mechanism of C2Cl3 + NO2 reaction Yan LiHui-ling LiuAu-chin Tang Regular Article 14 March 2009 Pages: 431 - 441
Density functional study on rare gas-noble metal closed-shell interaction in XeMX (M = Au, Ag, Cu; X = F, Cl, Br) systems Hua FangXiao-Gang Zhang Regular Article 17 March 2009 Pages: 443 - 453
DNA bindings of a novel anticancer drug, trans-[PtCl2(isopropylamine)(3-picoline)], and kinetic competition of purine bases with protein residues in the bifunctional substitutions: a theoretical DFT study Yan GaoLixin Zhou Regular Article 08 April 2009 Pages: 455 - 468
Structure and stability of AuXe n Z (n = 1–3, Z = −1, 0, +1) clusters Li XinyingCao XueZhao Yongfang Regular Article 18 April 2009 Pages: 469 - 475
Locating seam minima for macromolecular systems Søren MadsenFrank Jensen Regular Article 25 April 2009 Pages: 477 - 485
Study of water clusters in the n = 2–34 size regime, based on the ABEEM/MM model Ping QianLi-nan LuZhong-zhi Yang Regular Article 30 April 2009 Pages: 487 - 500
Is high electric field capable of selectively inducing a covalent-like bond between polar and non-polar molecular species? Dhurba RaiAnant D. KulkarniRajeev K. Pathak Regular Article 15 May 2009 Pages: 501 - 511
Informatics and magnetic behavior of [Fe6S6]3+ superclusters M. CzerwiñskiM. Matusiewicz Regular Article 23 May 2009 Pages: 513 - 520
Theoretical analysis on yellow emission of gallium nitride with vacancy defects or impurities Xiao-Lin HuJun-Qian LiYi Li Letter 04 June 2009 Pages: 521 - 525
