1. Molecular dynamics simulation study reveals polar nature of pathogenic mutations responsible for stabilizing active conformation of kinase domain in leucine-rich repeat kinase II

   • Sagar S. Bhayye
   • K. Roy
   • A. Saha

   Original Research 25 November 2017 Pages: 657 - 666

   

2. Solvent impact on the planarity and aromaticity of free and monohydrated zinc phthalocyanine: a theoretical study

   • Łukasz Gajda
   • Teobald Kupka
   • Małgorzata A. Broda

   Original Research Open access 01 December 2017 Pages: 667 - 679

   

3. A quantum chemical study of the interactions of uracil as a constituent of ribonucleic acid (RNA) with thiazolidinedione and rhodanine bioactive molecules: an insight into energetic and structural features

   • Behzad Khalili
   • Mehdi Rimaz

   Original Research 02 December 2017 Pages: 681 - 702

   

4. Self-assembly mechanism based on charge density topological interaction energies

   • Błażej Dziuk
   • Christopher G. Gianopoulos
   • Bartosz Zarychta

   Original Research Open access 04 December 2017 Pages: 703 - 713

   

5. Spectroscopic and time-dependent density functional investigation of the role of structure on the acid-base effects of citrinin detection

   • Michael Appell
   • Kervin O. Evans
   • Wayne B. Bosma

   Original Research 08 December 2017 Pages: 715 - 723

   

6. Structural diversity of homobinuclear transition metal complexes of the phenazine ligand: theoretical investigation

   • Noura Naili
   • Bachir Zouchoune

   Original Research 16 December 2017 Pages: 725 - 739

   

7. Reactivity indexes of antioxidant molecules from Rosmarinus officinalis

   • D. Alejandro Hernandez
   • Francisco J. Tenorio

   Original Research 19 December 2017 Pages: 741 - 751

   

8. Structural, electronic, and reactivity parameters of some triorganotin(IV) carboxylates: a DFT analysis

   • Bharti Badhani
   • Rita Kakkar

   Original Research 27 December 2017 Pages: 753 - 763

   

9. Fullerene quinazolinone conjugates targeting Mycobacterium tuberculosis: a combined molecular docking, QSAR, and ONIOM approach

   • Ali Mirchi
   • Natalia Sizochenko
   • Jerzy Leszczynski

   Original Research 10 March 2018 Pages: 765 - 775

   

10. Molecular structures of metal macrocyclic compounds with nitrogen, oxygen, and sulfur atoms in macrocycles arising in “self-assembly” processes: quantum-chemical modeling

    • O. V. Mikhailov

    Review Article 26 February 2018 Pages: 777 - 802

    

11. The structure of tris(chloromethyl)amine in the gas phase using quantum chemical calculations and gas electron diffraction and as a solid and melt using Raman spectroscopy

    • Conor D. Rankine
    • Sandra J. Atkinson
    • Derek A. Wann

    Original Research 26 February 2018 Pages: 803 - 813

    

12. 3-Cyclopropyl-1,2-dimethyldiaziridine: synthesis and study of molecular structure by gas electron diffraction method

    • Ekaterina P. Altova
    • Vladimir V. Kuznetsov
    • Igor F. Shishkov

    Original Research 19 March 2018 Pages: 815 - 822

    

13. Structural analysis and probing the conformational space of dansylamide by means of gas-phase electron diffraction and quantum chemistry

    • Marwan Dakkouri
    • Georgiy Girichev
    • Valentina Petrova

    Original Research 17 April 2018 Pages: 823 - 835

    

14. Searching for a new family of modified CL-20 cage derivatives with high energy and low sensitivity

    • Yue Jiao
    • Zhichao Liu
    • Weihua Zhu

    Original Research 02 January 2018 Pages: 837 - 845

    

15. The influence of the negative hyperconjugation is relevant for the analysis of the π-π^* conjugation with the mono-substitution and di-substitution of H₂C= by O= and/or HN= in trans-buta-1,3-diene?

    • Renato P. Orenha
    • Ricardo Vessecchi
    • Sérgio E. Galembeck

    Original Research 08 January 2018 Pages: 847 - 857

    

16. Hydrides, alkalides, and halides of calcium metal chain: electronic structure and NLO property

    • Paramita Banerjee
    • Prasanta K. Nandi

    Original Research 12 January 2018 Pages: 859 - 870

    

17. An NMR and DFT investigation on the interconversion of 9-substituented-N ⁶ -hydrazone-8-azaadenine derivatives: proton migration or conformational isomerization?

    • Qiangwen Fan
    • Yeming Wang
    • Hong Yan

    Original Research 15 January 2018 Pages: 871 - 879

    

18. Theoretical analysis of tautomerization of succinimide and analogous compounds: insights from DFT approach

    • Subhendu Sarkar
    • Tamalika Ash
    • Abhijit K. Das

    Original Research 15 January 2018 Pages: 881 - 896

    

19. Computational study of the thermal decomposition and the thermochemistry of allyl ethers and allyl sulfides

    • Lucía Aristizabal
    • Mariana Ángel
    • Rafael Notario

    Original Research 16 January 2018 Pages: 897 - 907

    

20. Novel X- and Y-substituted heterofullerenes X ₄ Y ₄ C ₁₂ developed from the nanocage C ₂₀ , where X = B, Al, Ga, Si and Y = N, P, As, Ge: a comparative investigation on their structural, stability, and electronic properties at DFT

    • Maryam Koohi
    • Somayeh Soleimani-Amiri
    • Minoo Shariati

    Original Research 22 January 2018 Pages: 909 - 920

    

21. Trends in bond dissociation energies of brominated flame retardants from density functional theory

    • Dan Maftei
    • Dragoș-Lucian Isac
    • Alin-Constantin Dîrțu

    Original Research 23 January 2018 Pages: 921 - 927

    

22. Potential application of doped hexa-peri-hexabenzocoronene as NH₃ gas sensor: a computational investigation

    • Nabi Javadi
    • Morteza Vatanparast

    Original Research 23 January 2018 Pages: 929 - 935

    

23. Stability and possible multiple metal-metal bonding in tetranuclear sandwich complexes of cyclooctatetraene ligand

    • Bachir Zouchoune

    Original Research 24 January 2018 Pages: 937 - 945

    

24. Interplay of thermochemistry and Structural Chemistry, the journal (volume 28, 2017, issues 1–2) and the discipline

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

    Review Article 10 March 2018 Pages: 947 - 955