1. Jerzy Leszczynski—congratulations

   • Istvan Hargittai

   Editorial 08 August 2019 Pages: 1527 - 1528

   

2. On the relations between aromaticity and substituent effect

   • Halina Szatylowicz
   • Anna Jezuita
   • Tadeusz M. Krygowski

   Review Article Open access 12 July 2019 Pages: 1529 - 1548

   

3. Structural Chemistry, the journal, the discipline, bridge building, and our personal and professional practice

   • Maja Ponikvar-Svet
   • Joel F. Liebman

   Review Article 31 July 2019 Pages: 1549 - 1556

4. Relative energy of organic compounds V. structure-energy comparisons

   • Árpád Furka

   Original Research 31 July 2019 Pages: 1557 - 1563

   

5. Using of quantum-chemical calculations to molecular crystals studying

   • Svitlana V. Shishkina

   Review Article 01 August 2019 Pages: 1565 - 1577

   

6. The linkage between reversible Friedel–Crafts acyl rearrangements and the Scholl reaction

   • Israel Agranat
   • Yaacov Netanel Oded
   • Shmuel Cohen

   Original Research 18 July 2019 Pages: 1579 - 1610

   

7. Design of monomeric units for rigid aromatic polymers

   • I. A. Ronova
   • I. I. Ponomarev

   Review Article 08 August 2019 Pages: 1611 - 1627

   

8. Paradigms and paradoxes: revisiting the relation of oxidation state and acidity of polyhydride cations

   • Arthur Greenberg
   • Joel F. Liebman

   Original Research 05 August 2019 Pages: 1629 - 1630

9. The resonance energy of amides and their radical cations

   • Joel F. Liebman
   • Arthur Greenberg

   Original Research 08 August 2019 Pages: 1631 - 1634

10. Complexes of damirone A/C, batzelline A/D, makaluvamine O and makaluvone with guanidinium and magnesium cations: a theoretical study

    • Saber Mohammadi Chalanchi
    • Ali Ebrahimi
    • Alireza Nowroozi

    Original Research 10 April 2019 Pages: 1635 - 1646

    

11. A comparative DFT study about surface reactivity and catalytic activity of Pd- and Ni-doped BN nanosheets: NO reduction by CO molecule

    • Mehdi D. Esrafili
    • Safa Heydari
    • Leila Dinparast

    Original Research 29 May 2019 Pages: 1647 - 1657

    

12. Self-association of carbon tetrachloride in gas and condensed phase

    • Iosif Grinvald
    • Ivan Kalagaev
    • Rostislav Kapustin

    Original Research 14 May 2019 Pages: 1659 - 1664

    

13. Thermochemistry of phosphorus sulfide cages: an extreme challenge for high-level ab initio methods

    • Asja A. Kroeger
    • Amir Karton

    Original Research 27 May 2019 Pages: 1665 - 1675

    

14. QSAR as a random event: criteria of predictive potential for a chance model

    • Andrey A. Toropov
    • Alla P. Toropova

    Review Article 06 June 2019 Pages: 1677 - 1683

    

15. Impact of the ΔPhe configuration on the Boc-Gly-ΔPhe-NHMe conformation: experiment and theory

    • Aneta Buczek
    • Dawid Siodłak
    • Małgorzata A. Broda

    Original Research Open access 18 July 2019 Pages: 1685 - 1697

    

16. The equilibrium molecular structure of 2-cyanopyridine from combined analysis of gas-phase electron diffraction and microwave data and results of ab initio calculations

    • Natalja Vogt
    • Leonid S. Khaikin
    • Igor F. Shishkov

    Original Research 18 July 2019 Pages: 1699 - 1706

    

17. Studies on predicting reactive sites of 3,9-diazatetraasteranes by conceptual density functional theory and experiment

    • Zhichang Zhao
    • Peng Li
    • Hong Yan

    Original Research 02 March 2019 Pages: 1707 - 1714

    

18. Molecular alteration in drug susceptibility against subtype B and C-SA HIV-1 proteases: MD study

    • Amit Kumar Halder
    • Bahareh Honarparvar

    Original Research 06 March 2019 Pages: 1715 - 1727

    

19. Multinuclear NMR spectra and GIAO/DFT calculations of N-benzylazoles and N-benzylbenzazoles

    • Wolfgang Holzer
    • Laura Castoldi
    • José Elguero

    Original Research 07 March 2019 Pages: 1729 - 1735

    

20. DFT investigation on some nitrogen-doped fullerenes with more antiradical and antioxidant activities than C₆₀

    • A-Reza Nekoei
    • Sanaz Haghgoo

    Original Research 07 March 2019 Pages: 1737 - 1748

    

21. Quantum chemical investigation of the detection properties of alternariol and alternariol monomethyl ether

    • Yi-Shu Tu
    • Yufeng J. Tseng
    • Michael Appell

    Original Research 08 March 2019 Pages: 1749 - 1759

    

22. Determination of comprehensive in silico determinants as a strategy for identification of novel PI3Kα inhibitors

    • Shubham Srivastava
    • Ajeesh Vengamthodi
    • Ruchi Malik

    Original Research 08 March 2019 Pages: 1761 - 1778

    

23. Mechanistic insights into the inhibition mechanism of cysteine cathepsins by chalcone-based inhibitors—a QM cluster model approach

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

    Original Research 08 March 2019 Pages: 1779 - 1793

    

24. A quantum chemical study on the reactivity of four licorice flavonoids scavenging ·OOCl₃C

    • Aihua Wang
    • Yang Lu
    • Hui Zhang

    Original Research 16 March 2019 Pages: 1795 - 1803

    

25. Theoretical study of the thermodynamic parameters of (CaO)_n nanoclusters with n = 2–16 in the gas and solution phases: proton affinity, molecular basicity, and pK_b values

    • Rahman Zobeydi
    • Pegah Nazari
    • Shahrbanoo Rahman Setayesh

    Original Research 19 March 2019 Pages: 1805 - 1818

    

26. New insights into the dihydrogen bonds (MH^δ−···H^δ+X) in CpM(PMe₃)(L)₂H···HX (M=Cr, Mo, W; L=PMe_3, CO; X=F, OH, NH₂)

    • Yaru Dang
    • Na Zhang
    • Xiaoyan Li

    Original Research 20 March 2019 Pages: 1819 - 1830

    

27. DFT study on the regio- and stereoselectivity of the organocatalytic aza-Diels-Alder reaction of crotonaldehyde and cyclic 1-aza-1,3-butadiene

    • Mina Haghdadi
    • Atieh Abaszadeh
    • Zoleykhah Falahati

    Original Research 22 March 2019 Pages: 1831 - 1842

    

28. Water-gas-shift reaction over nickel catalysts: DFT studies and kinetic modeling

    • Ali Nakhaei Pour
    • Sayyed Faramarz Tayyari

    Original Research 22 March 2019 Pages: 1843 - 1852

    

29. Influence of non-metallic atoms on the absorption of amphetamines on B₁₂N₁₂ nano-cages

    • Mozhgan Sabzehzari
    • Marzieh Ajamgard
    • Hamid Reza Shamlouei

    Original Research 23 March 2019 Pages: 1853 - 1857

    

30. DFT investigation of homotrinuclear and heterotrinuclear [M₃(Phz)₂], [MM′₂(Phz)₂], [M₃(CO)₂(Phz)₂], [MM′₂(CO)₂(Phz)₂] sandwich complexes (M = Ti, Cr, Fe and Ni; M′ = V and Mn, Phz = C₁₂H₈N₂): predicted models and electronic structures

    • Bachir Zouchoune
    • Meriem Merzoug
    • Narimene Bensalem

    Original Research 26 March 2019 Pages: 1859 - 1871

    

31. Computational insights into the electronic structure of TCNDQ and TCNP: the effect of Si substitution

    • Steven M. Maley
    • Robert C Mawhinney

    Original Research 27 March 2019 Pages: 1873 - 1885

    

32. Quantum chemical study of the nature of interactions between the boraphosphinine and alumaphosphinine with some of the mono- and divalent cations: cation–π or cation–lone pair?

    • Sadeghali Bavafa
    • Alireza Nowroozi
    • Ali Ebrahimi

    Original Research 30 March 2019 Pages: 1887 - 1898

    

33. Synthesis and characterization of oxygen depleted tert-amine calix[4]arene ligands and study the effect on sigma non-opioid intracellular protein receptor

    • Navaneet Chaturvedi
    • Abha Mishra
    • Varun Rawat

    Original Research 30 March 2019 Pages: 1899 - 1910

    

34. X-ray, optical, vibrational, electrical, and DFT study of the polymorphic structure of ethylenediammonium bis iodate α-C₂H₁₀N₂(IO₃)₂ and β-C₂H₁₀N₂(IO₃)₂

    • Mohamed Amine Ben Abdallah
    • Alessia Bacchi
    • Slaheddine Kamoun

    Original Research 06 April 2019 Pages: 1911 - 1928

    

35. Synthesis, 1D and 2D NMR spectral assignments, and stereochemical studies of some 4,8,9,10-tetraaryl-1,3-diazaadamantan-6-one oximes

    • G. Vengatesh
    • M. Sundaravadivelu

    Original Research 08 April 2019 Pages: 1929 - 1939

    

36. Effect of solvent polarity on the regioselective hydroxyalkylation of indole with trifluoroacetaldehyde hemiacetals

    • Swarada Peerannawar
    • Abha Sood
    • Shainaz M. Landge

    Original Research 25 July 2019 Pages: 1941 - 1956

    

37. Theoretical study of cobalt and nickel complexes involved in methyl transfer reactions: structures, redox potentials and methyl binding energies

    • Patrycja Sitek
    • Aleksandra Chmielowska
    • Marzena Szczepańska

    Original Research Open access 29 July 2019 Pages: 1957 - 1970

    

38. Prototropic tautomerism of the addition products of N-heterocyclic carbenes to CO₂, CS₂, and COS

    • Ibon Alkorta
    • José Elguero

    Original Research 10 July 2019 Pages: 1971 - 1979

    

39. Comparison of non-covalent interactions and spectral properties in 1-methyl-3-methylthio-5-phenyl-1,2,4-triazinium mono- and tetraiodide crystals

    • Irina D. Yushina
    • Boris V. Rudakov
    • Ekaterina V. Bartashevich

    Original Research 04 July 2019 Pages: 1981 - 1991

    

40. Internal rotation and intramolecular hydrogen bonding in thiosalicylamide: gas phase electron diffraction study supported by quantum chemical calculations

    • Inna N. Kolesnikova
    • Anatolii N. Rykov
    • Igor F. Shishkov

    Original Research 21 June 2019 Pages: 1993 - 2001

    

41. Interplay of thermochemistry and Structural Chemistry: the journal (volume 29, 2018, issues 5–6) and the discipline

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

    Review Article 09 August 2019 Pages: 2003 - 2014