The aromaticity and electronic properties of monosubstituted benzene, borazine and diazadiborine rings: an ab initio MP2 study Ambrish Kumar SrivastavaSarvesh Kumar PandeyNeeraj Misra Regular Article 03 June 2016 Article: 158
A first principles investigation on the electron donor ability of synthetic melatonin derivatives: implications for their antioxidant activity Annia Galano Regular Article 03 June 2016 Article: 157
Predicting light absorption properties of anthocyanidins in solution: a multi-level computational approach Ivo CacelliAlessandro FerrettiGiacomo Prampolini Regular Article 02 June 2016 Article: 156
Tryptophan versus nitric oxide, nitrogen dioxide and carbonate radicals: differences in reactivity and implications for oxidative damage to proteins Adriana Pérez-GonzálezLeonardo Muñoz-RugelesJuan Raúl Alvarez-Idaboy Regular Article 01 June 2016 Article: 155
Mechanism and kinetic study on the degradation of unsaturated esters initiated by OH radical Shengmin SunSu ChengHui Zhang Regular Article 27 May 2016 Article: 154
Performance of Shannon-entropy compacted N-electron wave functions for configuration interaction methods Diego R. AlcobaAlicia TorreDimitri Van Neck Regular Article 25 May 2016 Article: 153
DFT modeling of plasma-assisted atomic layer deposition for Si(110) passivation: formation of boehmite-like chains as γ-Al2O3 precursors Andrey A. RybakovAlexander V. LarinGeorgy M. Zhidomirov Regular Article 20 May 2016 Article: 152
Choice of hybrid functional and basis set optimization to calculate the structural, electronic, mechanical, and vibrational properties of BaSnO3 Thiago M. DuartePrescila G. C. BuzolinJulio R. Sambrano Regular Article 20 May 2016 Article: 151
The absorption and emission spectra in solution of oligothiophene-based push–pull biomarkers: a PCM/TD-DFT vibronic study Emiliano StendardoFrancisco Avila FerrerRoberto Improta Regular Article 17 May 2016 Article: 150
Characterizing off-diagonal regions of one-electron density matrix Jacinto Sandoval-LiraMinhhuy HôJulio M. Hernández-Pérez Regular Article 14 May 2016 Article: 149
About the atomic shell structure in real space and the Pauli exclusion principle K. Finzel Regular Article 12 May 2016 Article: 148
Effect of beryllium bonds on the keto–enol tautomerism of formamide derivatives: a subtle basicity–acidity balance Al Mokhtar LamsabhiMargarita M. VallejosManuel Yáñez Regular Article 12 May 2016 Article: 147
The stability of the double amino acid with respect to deamination in gas and aqueous phases Sylwia Freza Regular Article 10 May 2016 Article: 146
Substituent effects on the properties related to detonation performance and stability for pentaprismane derivatives Wei-Jie ChiYan-Yan GuoZe-Sheng Li Regular Article 06 May 2016 Article: 145
Mechanism for Ag (I)-catalyzed decarboxylative chlorination: a DFT study Xiang Zhang Regular Article 06 May 2016 Article: 144
