Intramolecular charge transfer model in fluorescence processes Alejandro PiedrasBadhin GómezJosé L. Gázquez Regular Article 24 September 2016 Article: 243
A benchmark for the non-covalent interaction (NCI) index or… is it really all in the geometry? Julia Contreras-GarcíaRoberto A. BotoMercedes Alonso Regular Article 24 September 2016 Article: 242
Stability constants of Cu(II)-piroxicam complexes in solution: a DFT study Lydia G. Ledesma-OlveraEsther Agacino-ValdésRodolfo Gómez-Balderas Regular Article 23 September 2016 Article: 241
Why CpAl–Cr(CO)5 is linear while CpIn–Cr(CO)5 is not? Understanding the structure and bonding of the CpE–Cr(CO)5 (E = Group 13 element) complexes Sukanta MondalEdison OsorioGabriel Merino Regular Article 19 September 2016 Article: 240
Systematic treatment of spin-reactivity indicators in conceptual density functional theory Ramón Alain Miranda-QuintanaPaul W. Ayers Regular Article 17 September 2016 Article: 239
Can fused thiophene–pyrrole-containing rings act as possible new electrochromic dyes? A computational prediction Bruna Clara De SimoneTiziana MarinoNino Russo Regular Article 13 September 2016 Article: 238
Semi-segmented contraction of generally contracted basis sets by property minimization Kenneth G. Dyall Regular Article 08 September 2016 Article: 237
Numerical test of SAC-CI methods for calculating vertical ionization energies H. H. CorzoJared M. KrosserJ. V. Ortiz Regular Article 06 September 2016 Article: 236
Quantum chemical study of the effect of π-bridge on the optical and electronic properties of sensitizers for DSSCs incorporating dioxythiophene and thiophene units Tomás Delgado-MontielJesús Baldenebro-LópezDaniel Glossman-Mitnik Regular Article 06 September 2016 Article: 235
Theoretical study of C–X [X = Cl, Br] bond activation on aluminum nanoclusters Tumpa SadhukhanBipasa SamantaSourav Pal Regular Article 06 September 2016 Article: 234
Tautomerism in some pyrimidine nucleoside analogues used in the treatment of cancer: an ab initio study Luis Mejía-MazariegosJuvencio RoblesMarco A. García-Revilla Regular Article 06 September 2016 Article: 233