1. Direct dynamics calculations of multiple proton transfer through hydrogen-bonded wire and the role of micro-solvation in ClONO₂ + H₂O → HNO₃ + HOCl reactions

   • Youbin Bang
   • Seon-Ho Kim
   • Yongho Kim

   Regular Article 25 October 2017 Article: 132

   

2. A theoretical investigation on the mechanism and kinetics of the gas-phase reaction of naphthalene with OH radical

   • M. Gnanaprakasam
   • L. Sandhiya
   • K. Senthilkumar

   Regular Article 25 October 2017 Article: 131

   

3. Development of hydrophilicity on the proton exchange using sulfonic acid on PEEK in the presence of water: a density functional theory study

   • Taeyoon Kim
   • Yongju Kwon
   • Soonchul Kwon

   Regular Article 24 October 2017 Article: 130

   

4. Understanding the mechanism of the decomposition reaction of nitroethyl benzoate through the Molecular Electron Density Theory

   • Agnieszka Kącka-Zych
   • Luis R. Domingo
   • Radomir Jasiński

   Regular Article Open access 20 October 2017 Article: 129

   

5. Foreword to the special issue on the “Electronic Structure: Principles and Applications (ESPA 2016)” Conference

   • Manuel F. Ruiz-López
   • Juan Andrés

   Editorial 20 October 2017 Article: 128

   

6. Solubility of functionalized single-wall carbon nanotubes in water: a theoretical study

   • Erik Díaz-Cervantes
   • Marco A. García-Revilla
   • Faustino Aguilera-Granja

   Regular Article 20 October 2017 Article: 127