Computational study on the mechanism of the reaction of carbon dioxide with siloxy silanes Rositha KuniyilFeliu Maseras Regular Article 29 April 2017 Article: 65
Calculation of the rate constants for concerted elimination reaction class of hydroperoxyl-alkyl-peroxyl radicals Xiao-Hui SunQian YaoXiang-Yuan Li Regular Article 25 April 2017 Article: 64
Exploring from ab initio calculations the structural and electronic properties of supported metal linear atomic chains on the NiAl (110) surface Bruno Fedosse ZornioEdison Zacarias da SilvaMiguel Angel San-Miguel Regular Article 21 April 2017 Article: 63
Insight into the excited-state intramolecular double-proton transfer of the 2,5-bis(benzoxazol-2-yl)thiophene-3,4-diol: one-step or stepwise mechanism? Meiheng LuYunfan YangTianshu Chu Regular Article 19 April 2017 Article: 62
From nitrogen inversion in amines to stereoinversion in aminium salts: role of a single water molecule Ramanpreet KaurVikas Regular Article 19 April 2017 Article: 61
Theoretical study on the reaction mechanism of carbaryl with NO3 radical Su ChengShengmin SunHui Zhang Regular Article 17 April 2017 Article: 60
Breakdown of the vibrationally adiabatic approximation in the early-barrier CH3 + HBr → CH4 + Br reaction Yan WangLeilei PingMinghui Yang Regular Article 17 April 2017 Article: 59
Structural and electronic properties of lead sulfide quantum dots from screened hybrid density functional calculations including spin–orbit coupling effects Antonio M. MárquezLaura C. PachecoJavier Fdez. Sanz Regular Article 12 April 2017 Article: 58
Performance of the RI and RIJCOSX approximations in the topological analysis of the electron density José Manuel Guevara-VelaTomás Rocha-RinzaÁngel Martín Pendás Regular Article 12 April 2017 Article: 57
Computational prediction of the endohedral metalloborofullerenes Ti n @B40 (n = 1, 2) Peng JinLe YangLanlan Li Regular Article 11 April 2017 Article: 56