1. Charge density studies of an inorganic-organic hybrid p-phenylenediammonium tetrachlorocuprate

   • Roman Gajda
   • Krzysztof Woźniak

   Original Research 07 June 2017 Pages: 1607 - 1622

   

2. Constructing a novel nonlinear optical materials: substituents and heteroatoms in π-π systems effect on the first hyperpolarizability

   • Yao-Dong Song
   • Liang Wang
   • Li-Ming Wu

   Original Research 20 February 2017 Pages: 1623 - 1630

   

3. Molecular recognition of cyclodecapeptides to ibuprofen and naproxen enantiomers: a theoretical study

   • Xue Li
   • Yanyan Zhu
   • Mingsheng Tang

   Original Research 01 April 2017 Pages: 1631 - 1644

   

4. Molecular dynamics simulation studies of the ε-CL-20/HMX co-crystal-based PBXs with HTPB

   • Xiao Jiao Wang
   • Ji Jun Xiao

   Original Research 28 February 2017 Pages: 1645 - 1651

   

5. Two small molecular propellers and their rotational potential energy surfaces

   • M. Owen Hurst Jr.
   • Ryan C. Fortenberry

   Original Research 21 March 2017 Pages: 1653 - 1662

   

6. An integrated ligand-based modelling approach to explore the structure-property relationships of influenza endonuclease inhibitors

   • Sk. Abdul Amin
   • Nilanjan Adhikari
   • Tarun Jha

   Original Research 15 March 2017 Pages: 1663 - 1678

   

7. Theoretical investigation for the reaction of N₂O with CO catalyzed by Pt-Graphene

   • Yongchun Tong
   • Yongcheng Wang
   • Qingyun Wang

   Original Research 28 March 2017 Pages: 1679 - 1685

   

8. Theoretical investigation on the performance of simple and doped graphenes for the surface adsorption of various ions and water desalination

   • Hossein Tavakol
   • Fateme Hashemi
   • Mohammad Reza Molavian

   Original Research 15 March 2017 Pages: 1687 - 1695

   

9. Strength of Si–H ⋯ B charge-inverted hydrogen bonds in 1-silacyclopent-2-enes and 1-silacyclohex-2-enes

   • Mirosław Jabłoński

   Original Research Open access 23 March 2017 Pages: 1697 - 1706

   

10. Chlorofluorofullerenes (CFFs)

    • Maryam Anafcheh
    • Fereshteh Naderi
    • Mansour Zahedi

    Original Research 03 April 2017 Pages: 1707 - 1716

    

11. A theoretical study on the hydrogen storage properties of planar (AlN)_n clusters (n = 3-5)

    • Chen Guo
    • Chong Wang

    Original Research 03 April 2017 Pages: 1717 - 1722

    

12. Bonding interactions in oxydiacetate and thiodiacetate cobalt(II) and nickel(II) complexes

    • Aleksandra Tesmar
    • Iwona Anusiewicz
    • Lech Chmurzyński

    Original Research Open access 07 April 2017 Pages: 1723 - 1730

    

13. Effect of halogen bonding on supramolecular assembly and photophysical properties of diaryl oxalates

    • Dong-En Wu
    • Yang-Hui Luo
    • Bai-Wang Sun

    Original Research 17 April 2017 Pages: 1731 - 1742

    

14. DFT studies on the acid-catalyzed Curtius reaction: the Schmidt reaction

    • Rita Kakkar
    • Ritu Arora
    • Sheza Zaidi

    Original Research 03 May 2017 Pages: 1743 - 1756

    

15. In silico studies of the magnetic octahedral B₆ ⁻ cluster—nitric oxide and [B₆ ⁻–NO]⁻–O₂ interactions

    • E. Chigo-Anota
    • M. Salazar Villanueva
    • M. Castro

    Original Research 18 April 2017 Pages: 1757 - 1764

    

16. Noncovalent interactions of free-base phthalocyanine with elongated fullerenes as carbon nanotube models

    • Eduardo Chávez-Colorado
    • Vladimir A. Basiuk

    Original Research 18 April 2017 Pages: 1765 - 1773

    

17. Rapid insight into C60 influence on biological functions of proteins

    • A. Giełdoń
    • M. M. Witt
    • T. Puzyn

    Original Research Open access 27 April 2017 Pages: 1775 - 1788

    

18. DFT study of structural and electronic properties of gallic acid and its anions in gas phase and in aqueous solution

    • Bharti Badhani
    • Rita Kakkar

    Original Research 11 May 2017 Pages: 1789 - 1802

    

19. Exploring the impacts of the vinylogous anomeric effect on the synchronous early and late transition states of the hydrogen molecule elimination reactions of cis-3,6-dihalocyclohexa-1,4-dienes

    • Mahdieh Asgari
    • Davood Nori-Shargh

    Original Research 02 June 2017 Pages: 1803 - 1814

    

20. The effects of single-walled carbon nanotubes (SWCNTs) on the structure and function of human serum albumin (HSA): Molecular docking and molecular dynamics simulation studies

    • Mehdi Sahihi
    • Ghazal Borhan

    Original Research 12 May 2017 Pages: 1815 - 1822

    

21. Lewis acid-base behavior of hypervalent halogen fluorides in gas phase

    • Gabriel J. Buralli
    • Darío J. R. Duarte
    • Nélida M. Peruchena

    Original Research 27 May 2017 Pages: 1823 - 1830

    

22. Computational study on the mechanism and kinetics of Cl-initiated oxidation of ethyl acrylate

    • Shiqing Zhang
    • Jianfei Sun
    • Maoxia He

    Original Research 30 May 2017 Pages: 1831 - 1842

    

23. Pnicogen bond interaction between PF₂Y (Y = –C☰N, –N☰C) with NH₃, CH₃OH, H₂O, and HF molecules

    • Eslam Abroushan
    • Abedien Zabaradsti
    • Ahmad Abodolmaleki

    Original Research 25 May 2017 Pages: 1843 - 1851

    

24. Structural characteristics of cyclopentane-modified peptide nucleic acids from molecular dynamics simulations

    • Anna K. Manukyan

    Original Research 01 June 2017 Pages: 1853 - 1885

    

25. Mn@B₃N₃Si₈ ⁺: a stable singlet manganese-doped hetero-atom-mixed silicon fullerene

    • Hung Tan Pham
    • Huyen Thi Nguyen
    • Minh Tho Nguyen

    Original Research 01 June 2017 Pages: 1887 - 1893

    

26. Computational studies on the mechanism and selectivity of Al₈O₁₂ nanocluster for different elimination reactions

    • Santu Biswas
    • Anup Pramanik
    • Pranab Sarkar

    Original Research 09 June 2017 Pages: 1895 - 1906

    

27. DFT computational studies, biological and antioxidant activities, and kinetic of thermal decomposition of 1,10-phenanthroline lanthanide complexes

    • Ziyad A. Taha
    • Abdulaziz M. Ajlouni
    • Huda Hammad

    Original Research 15 June 2017 Pages: 1907 - 1918

    

28. A theoretical study on the electronic sensitivity of the pristine and Al-doped B₂₄N₂₄ nanoclusters to F₂CO and Cl₂CO gases

    • Kamellia Nejati
    • Akram Hosseinian
    • Ladan Edjlali

    Original Research 05 June 2017 Pages: 1919 - 1926

    

29. Asymmetric triiodide-diiodine interactions in the crystal of (Z)-4-chloro-5-((2-((4-chloro-5H-1,2,3-dithiazol-5-ylidene)amino)phenyl)amino)-1,2,3-dithiazol-1-ium oligoiodide

    • O.I. Bol’shakov
    • I.D. Yushina
    • O.A. Rakitin

    Original Research 23 June 2017 Pages: 1927 - 1934

    

30. DFT-based investigation on adsorption of methane on pristine and defected graphene

    • V. S. Anithaa
    • R. Shankar
    • S. Vijayakumar

    Original Research 17 July 2017 Pages: 1935 - 1952

    

31. Thermodynamic and orbital studies of the reactivity of amidine with phosphoryl chloride and thionyl chloride

    • Maroua Bourkhis
    • Sameh Ayadi
    • Raoudha Abderrahim

    Original Research 28 June 2017 Pages: 1953 - 1958

    

32. A theoretical study on synthesis mechanisms of α,β-unsaturated carbon γ-amino ester catalyzed by PPh₃

    • Hao Xu
    • Yue Li
    • Mingsheng Tang

    Original Research 03 July 2017 Pages: 1959 - 1968

    

33. Mechanism study on the copper-free click reaction of a coumarin-conjugated cyclooctyne

    • Setayesh Ghandiyar
    • Mahshid Hamzehloueian
    • Rahman Hosseinzadeh

    Original Research 29 June 2017 Pages: 1969 - 1979

    

34. Interplay of thermochemistry and Structural Chemistry, the journal (Volume 27, 2016, Issues 5 and 6) and the discipline

    • Maja Ponikvar-Svet
    • Diana N. Zeiger
    • Joel F. Liebman

    Original Research 29 August 2017 Pages: 1981 - 1988