1. A systematic electronic structure study of the O–O bond dissociation energy of hydrogen peroxide and the electron affinity of the hydroxyl radical

   • Danilo J. Carmona
   • David R. Contreras
   • Esteban Vöhringer-Martinez

   Regular Article 12 September 2018 Article: 126

   

2. Stability constants of Cu(II)/indomethacin mononuclear complexes in solution

   • Raúl Flores
   • Luis I. Reyes-García
   • Rodolfo Gómez-Balderas

   Regular Article 10 September 2018 Article: 125

   

3. QM–MM Ehrenfest dynamics from first principles: photodissociation of diazirine in aqueous solution

   • Francisco Ramírez
   • Gonzalo Díaz Mirón
   • Damian A. Scherlis

   Regular Article 08 September 2018 Article: 124

   

4. Designed model for the Morita–Baylis–Hillman reaction mechanism in the presence of CaO and CaO modified with ionic liquid as a solid base catalyst: a DFT and MP2 investigation

   • Rahman Zobeydi
   • Shahrbanoo Rahman Setayesh

   Regular Article 01 September 2018 Article: 123

   

5. Elucidation of novel mechanisms to produce value-added chemicals from vapour phase conversion of ferulic acid

   • Anand Mohan Verma
   • Kushagra Agrawal
   • Nanda Kishore

   Regular Article 30 August 2018 Article: 122

   

6. Mechanism of the ethanol-based (C₂H₅OH₂)⁺(SbF₆)⁻ salt formation by the superacid-catalyzed acetaldehyde hydrogenation

   • Olimpia Rybacka
   • Piotr Skurski

   Regular Article 30 August 2018 Article: 121

   

7. Uniform electron gas limit of an exact expression for the Kohn–Sham exchange-correlation potential

   • Viktor N. Staroverov

   Regular Article 27 August 2018 Article: 120