1. Role of non-covalent interactions in deciding the fate of product formation in bifunctional thiourea-assisted chiral organic reactions

   • Parimal J. Maliekal
   • Nitin Gulvi
   • Purav M. Badani

   Regular Article 02 August 2022 Article: 43

   

2. Intramolecular force field for carboxylate Pt(II)-complexes

   • Diego F. S. Paschoal
   • Hélio F. Dos Santos

   Regular Article 01 August 2022 Article: 42

   

3. Theoretical study of the radical–radical reactions between HOCH₂OO and OH

   • Hongyan Si
   • Tiancheng Xiang

   Regular Article 27 July 2022 Article: 41

   

4. The promoting mechanism of SO₄²⁻ on CeO₂ for selective catalytic reduction of NO by NH₃: A DFT study

   • Yankun Zhang
   • Kexin Zhang
   • Qiulin Zhang

   Regular Article 26 July 2022 Article: 40

   

5. Theoretical investigation on properties of CL-20/HMX cocrystal explosive with crystal defect by molecular dynamics method

   • Gui-yun Hang
   • Tao Wang
   • Hui-ming Shen

   Regular Article 15 July 2022 Article: 39

   

6. A DFT theoretical investigation on the interplay effects between cation-π and intramolecular hydrogen bond interactions in the mesalazine⋯Fe²⁺ binary complex

   • Marziyeh Mohammadi
   • Fatemeh Hoseinpour
   • Azadeh Khanmohammadi

   Regular Article 13 July 2022 Article: 38