Radical electrophilicities in solvent Freija De VleeschouwerPaul GeerlingsFrank De Proft Regular Article 16 June 2012 Article: 1245
Quantum chemical study of self-doping PPV oligomers: spin distribution of the radical forms D. GeldofA. KrishtalC. Van Alsenoy Regular Article 14 June 2012 Article: 1243
Si-embedded graphene: an efficient and metal-free catalyst for CO oxidation by N2O or O2 Jing-xiang ZhaoYing ChenHong-gang Fu Regular Article 02 June 2012 Article: 1242
The Boron conundrum: the case of cationic clusters B n + with n = 2–20 Truong Ba TaiNguyen Minh TamMinh Tho Nguyen Regular Article 07 June 2012 Article: 1241
Assessing the accuracy of a QM/MM//MD combined protocol to compute spectromagnetic properties of polyfunctional nitroxides in solution Céline HouriezNicolas FerréMichel Masella Regular Article 13 June 2012 Article: 1240
Structural, energetic and response electric properties of cyclic selenium clusters: an ab initio and density functional theory study Andrea Alparone Regular Article 05 June 2012 Article: 1239
Spectrum simulation and decomposition with nuclear ensemble: formal derivation and application to benzene, furan and 2-phenylfuran Rachel Crespo-OteroMario Barbatti Regular Article 09 June 2012 Article: 1237
Laser control in open quantum systems: preliminary analysis toward the Cope rearrangement control in methyl-cyclopentadienylcarboxylate dimer G. DiveR. RobietteM. Desouter-Lecomte Regular Article 08 June 2012 Article: 1236
Intermolecular exchange-induction energies without overlap expansion Rainer SchäfferGeorg Jansen Regular Article 30 May 2012 Article: 1235
Proton exchange reactions of C2–C4 alkanes sorbed in ZSM-5 zeolite Kanjarat SukratDaniel TunegaVudhichai Parasuk Regular Article 30 May 2012 Article: 1232
Effects of Ti doping at the reduced SnO2(110) surface with different oxygen vacancies: a first principles study Hua JinWei LinWenkai Chen Regular Article 22 May 2012 Article: 1231
Self-consistent methods constrained to a fixed number of particles in a given fragment and its relation to the electronegativity equalization method Andrés CedilloDimitri Van NeckPatrick Bultinck Regular Article 03 June 2012 Article: 1227
Preface to the special collection in honour of Vincenzo Barone Nino RussoNadia RegaCarlo Adamo Preface 05 June 2012 Article: 1226
Some recent developments in photoelectrochemical water splitting using nanostructured TiO2: a short review Paul SzymanskiMostafa A. El-Sayed Feature Article 30 May 2012 Article: 1202