1. Electronic structure of kaempferol–Cu²⁺ coordination compounds: a DFT, QTAIM and NBO study in the gas phase

   • María del Carmen Ramírez Avi
   • Ana África Márquez García
   • Francisco Partal Ureña

   Regular Article 05 April 2015 Article: 52

   

2. Montmorillonite interlayer surface chemistry: effect of magnesium ion substitution on cation adsorption

   • Lasse P. Lavikainen
   • Jukka T. Tanskanen
   • Tapani A. Pakkanen

   Regular Article 05 April 2015 Article: 51

   

3. Reactivity of transition metal atoms supported or not on TiO₂(110) toward CO and H adsorption

   • Zeineb Helali
   • Abdesslem Jedidi
   • Manef Abderrabba

   Regular Article 05 April 2015 Article: 50

   

4. Lateral interaction and spectroscopic constants of CO adsorbed on ZnO

   • Ítalo P. de Lima
   • José R. dos S. Politi
   • João B. L. Martins

   Regular Article 04 April 2015 Article: 49

   

5. Scavenger mechanism of methylglyoxal by metformin. A DFT study

   • Christian Solís-Calero
   • Joaquín Ortega-Castro
   • Francisco Muñoz

   Regular Article 04 April 2015 Article: 48

   

6. Additional diffuse functions in basis sets for dipole-bound excited states of anions

   • W. James Morgan
   • Ryan C. Fortenberry

   Regular Article 02 April 2015 Article: 47

   

7. Separating nuclear spin isomers using a pump–dump laser scheme

   • Rana Obaid
   • Daniel Kinzel
   • Leticia González

   Regular Article 29 March 2015 Article: 46

   

8. Revisiting the Kolbe–Schmitt reaction of sodium 2-naphthoxide

   • Svetlana Marković
   • Igor Đurović
   • Zoran Marković

   Regular Article 26 March 2015 Article: 45

   

9. Exploring the sensitization properties of thienyl-functionalized tripyrrole Ru(II) complexes on TiO₂ (101) surface: a theoretical study

   • Miao Xie
   • Jie Chen
   • Hong-Xing Zhang

   Regular Article 20 March 2015 Article: 44

   

10. Prototypical metal–oxo bonds: the reactions of Cr(PF₃)₆, Fe(PF₃)₅, and Ni(PF₃)₄ with oxygen

    • Zhi Sun
    • Henry F. Schaefer III
    • Rugang Zhong

    Regular Article 20 March 2015 Article: 43

    

11. A density functional theory study on the interaction of paraffins, olefins, and acetylenes with Na-ETS-10

    • Renjith S. Pillai
    • Miguel Jorge
    • José R. B. Gomes

    Regular Article 20 March 2015 Article: 42

    

12. Density functional theoretical analysis of structure, bonding, interaction and thermodynamic selectivity of hexavalent uranium (UO₂ ²⁺) and tetravalent plutonium (Pu⁴⁺) ion complexes of tetramethyl diglycolamide (TMDGA)

    • S. Pahan
    • A. Boda
    • Sk. M. Ali

    Regular Article 13 March 2015 Article: 41

    

13. Evaluation of solvent effect on the amine-based CO₂ absorbents by theory and experiment

    • Ruilei Zhang
    • Jian Chen
    • Jianguo Mi

    Regular Article 11 March 2015 Article: 40

    

14. Ultrafast dynamics of electronically excited diborane radical cation

    • V. Sivaranjana Reddy
    • Samala Nagaprasad Reddy
    • S. Mahapatra

    Regular Article 10 March 2015 Article: 39