1. Theoretical investigations into effects of adulteration crystal defect on properties of HMX by molecular dynamics method

   • Gui-Yun Hang
   • Wen-Li Yu
   • Jin-Tao Wang

   Regular Article 31 January 2019 Article: 33

   

2. Solvent effect on vibrational circular dichroism of chiral amino acids

   • Imrul Shahriar
   • Md Khalid Bin Islam
   • Mohammad A. Halim

   Regular Article 31 January 2019 Article: 32

   

3. Structural, electronic and mechanical properties of single-walled AlN and GaN nanotubes via DFT/B3LYP

   • Giovanne B. Pinhal
   • Naiara L. Marana
   • Julio R. Sambrano

   Regular Article 28 January 2019 Article: 31

   

4. A computational study of the ozonolysis of sabinene

   • M. H. Almatarneh
   • I. A. Elayan
   • J. W. Hollett

   Regular Article 25 January 2019 Article: 30

   

5. Computational modeling of curcumin-based fluorescent probe molecules

   • Vardhan Satalkar
   • Theo A. Rusmore
   • Yihan Shao

   Regular Article 23 January 2019 Article: 29

   

6. Fluorination of benzene with disubstituted N-fluoropyridinium salts in acetonitrile solution: a DFT study

   • Xia Du
   • Hui Zhang
   • Zesheng Li

   Regular Article 23 January 2019 Article: 28

   

7. Giant values obtained for first hyperpolarizabilities of methyl orange: a DFT investigation

   • Ângela C. M. Pimenta
   • T. Andrade-Filho
   • Rodrigo Gester

   Regular Article 21 January 2019 Article: 27

   

8. State-to-state dynamics of the Cl(²P) + C₂H₆(ν₅, ν₁ = 0, 1) → HCl(v′, j′) + C₂H₅ hydrogen abstraction reactions

   • Jose C. Corchado
   • Moises G. Chamorro
   • Joaquin Espinosa-Garcia

   Regular Article 14 January 2019 Article: 26

   

9. Evaluation of methods for obtaining dispersion energies used in density functional calculations of intermolecular interactions

   • Muhammad Shahbaz
   • Krzysztof Szalewicz

   Regular Article 14 January 2019 Article: 25

   

10. Theoretical study of transesterification of diethyl carbonate with methanol catalyzed by base and Lewis acid

    • Alexander Y. Samuilov
    • Yakov D. Samuilov

    Regular Article 14 January 2019 Article: 24

    

11. Role of alloying in Cu₂O conversion anode for Li-ion batteries

    • G. K. Kiran
    • Ganga Periyasamy
    • P. Vishnu Kamath

    Regular Article 11 January 2019 Article: 23

    

12. Defect analysis of TiO₂ doped with ytterbium and nitrogen by ab initio calculations

    • Matiullah Khan
    • Yi Zeng
    • Lan Zhenghua

    Regular Article 11 January 2019 Article: 22

    

13. Inhibition mechanism of cathepsin B by curcumin molecule: a DFT study

    • C. Pitchumani Violet Mary
    • S. Vijayakumar
    • R. Shankar

    Regular Article 09 January 2019 Article: 21