Theoretical studies of \({{\mathrm{{CN} + {H}}_{2}({\mathrm{D}}_{2})}}\) reactions: competition between H(D)-abstractions in \({\mathrm{H(D) + HCN(DCN)/HNC(DNC)}} \) channels Alessandra F. AlbernazPatricia R. P. Barreto Regular Article 19 June 2019 Article: 93
Understanding structure of small \({\hbox {TiO}}_2\) nanoparticles and adsorption mechanisms of PbS quantum dots for solid-state applications: a combined theoretical and experimental study T. G. Díaz-RodríguezM. PacioJesús Muñiz Regular Article 14 June 2019 Article: 92
Theoretical investigation on the structures, electronic and magnetic properties of new 2D/1D composite nanosystems by adsorbing superhalogen MnCl3 on the BN monolayer/nanoribbons Xiaopeng ShenGuangtao YuWei Chen Regular Article 13 June 2019 Article: 91
The mechanism of electrophilic addition of singlet oxygen to pyrrolic ring Nassim ZeinaliIbukun OluwoyeBogdan Z. Dlugogorski Regular Article 11 June 2019 Article: 90
Performance of the NOF-MP2 method in hydrogen abstraction reactions Xabier LopezMario Piris Regular Article 10 June 2019 Article: 89
Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO2(101) surface from first-principles calculations Lilian W. C. PaesJ. Amaya SuarezJavier Fdez Sanz Regular Article 08 June 2019 Article: 88
A density functional theory study on the [3 + 2] cycloaddition of N-(p-methylphenacyl)benzothiazolium ylide and 1-nitro-2-(p-methoxyphenyl) ethene: the formation of two diastereomeric adducts via two different mechanisms Mousa Soleymani Regular Article 06 June 2019 Article: 87
Photophysical properties of bichromophoric Fe(II) complexes bearing an aromatic electron acceptor Antonio Francés-MonerrisPhilippe C. GrosAntonio Monari Regular Article 06 June 2019 Article: 86
Molecular insights into the carbon dioxide–carboxylate anion interactions and implications for carbon capture Walid HarbFrancesca IngrossoManuel F. Ruiz-López Regular Article 06 June 2019 Article: 85
Structures and relative stabilities of Na+Nen (n = 1–16) clusters via pairwise and DFT calculations Mouna Ben Hadj AyedTringa OsmaniHoucine Ghalla Regular Article 05 June 2019 Article: 84