Quantum chemical study on the reaction mechanism and kinetics of Cl-initiated oxidation of methyl n-propyl ether Subrata PaulRamesh Chandra DekaNand Kishor Gour Regular Article 27 March 2018 Article: 62
Theoretical spectroscopy of a NIR-absorbing benziphthalocyanine dye Pauline M. VeriteCloé AzariasDenis Jacquemin Regular Article 24 March 2018 Article: 61
Direct inversion of the iterative subspace (DIIS) convergence accelerator for crystalline solids employing Gaussian basis sets Lorenzo Maschio Regular Article 23 March 2018 Article: 60
DFT calculations on subnanometric metal catalysts: a short review on new supported materials Remedios CorteseRoberto SchimmentiDario Duca Feature Article 23 March 2018 Article: 59
Low-energy stereodynamics in the ion–molecule reactions D+ + D2/HD and H+ + H2/HD: reagent vibrational excitation effect and mass factor effect Rui Lü Regular Article 15 March 2018 Article: 58
The acid strength of the HClO4/n(AlF3) and HClO4/n(SbF5) (n = 1–3) Lewis–Brønsted superacids containing the excess of the Lewis acid component Jakub BrzeskiIwona AnusiewiczPiotr Skurski Regular Article 14 March 2018 Article: 57
Theoretical perspectives on carbocation chemistry from energy decomposition analysis Rodrigo M. Pontes Regular Article 13 March 2018 Article: 56
Structural and energetic properties of tautomeric forms of phosphonyl thioamides Riadh HanachiSalima BoughdiriMajdi Hochlaf Regular Article 13 March 2018 Article: 55
Structure, fragmentation patterns, and electronic properties of small indium oxide clusters R. H. Aguilera-del-ToroF. Aguilera-GranjaA. Vega Regular Article 10 March 2018 Article: 54
Adsorption of rare earth yttrium and ammonium ions on kaolinite surfaces: a DFT study Guanshi WangYuanming LaiChenliang Peng Regular Article 09 March 2018 Article: 53
Energy conversion process of substituted phthalocyanines with potential application to DSSC: a theoretical study Cristian Linares-FloresEduardo SchottXimena Zarate Regular Article 09 March 2018 Article: 52
Theoretical investigation on the effect of fluorine and carboxylate substitutions on the performance of benzodithiophene-diketopyrrolopyrrole-based polymer solar cells Zhi-Wen ZhaoQing-Qing PanZhong-Min Su Regular Article 07 March 2018 Article: 51
Coupled cluster evaluation of the second and third harmonic scattering responses of small molecules Pierre BeaujeanBenoît Champagne Regular Article 07 March 2018 Article: 50
Modeling magnetic circular dichroism within the polarizable embedding approach Morten Steen NørbySonia CorianiJacob Kongsted Regular Article 07 March 2018 Article: 49
Computational analysis of the competitive bonding and reactivity pattern of a bifunctional cyclooctyne on Si(001) Lisa PecherRalf Tonner Regular Article 07 March 2018 Article: 48