1. In celebration of 30 years of Structural Chemistry: a “delocalized” special issue

   • Istvan Hargittai

   EDITORIAL 01 August 2020 Pages: 1633 - 1633

2. A structural chemistry practitioner: a fox rather than a hedgehog. Reversibility of Friedel–Crafts acyl rearrangements

   • Israel Agranat
   • Tahani Mala’bi

   Review Article 13 August 2020 Pages: 1635 - 1659

   

3. Opening crystallography

   • Marjorie Senechal
   • Jean E. Taylor

   Review Article 07 August 2020 Pages: 1661 - 1674

   

4. 3D-QSAR and Pharmacophore modeling of 3,5-disubstituted indole derivatives as Pim kinase inhibitors

   • Bhushan D. Varpe
   • Shailaja B. Jadhav
   • Amol A. Kulkarni

   Original Research 06 April 2020 Pages: 1675 - 1690

   

5. DFT computational study towards investigating Cladribine anticancer drug adsorption on the graphene and functionalized graphene

   • Najme Dastani
   • Ali Arab
   • Heidar Raissi

   Original Research 13 April 2020 Pages: 1691 - 1705

   

6. π-Stacking effects on acid capacity of p-aminobenzoic acid

   • Ebrahim Khalilinia
   • Ali Ebrahimi

   Original Research 21 April 2020 Pages: 1707 - 1716

   

7. Solvent influence on intramolecular interactions and aromaticity in meta and para nitroanilines

   • Krzysztof K. Zborowski
   • Halina Szatyłowicz
   • Tadeusz M. Krygowski

   Original Research Open access 06 July 2020 Pages: 1717 - 1728

   

8. Structure and properties of 4-phenyl-5H-1,2,3-dithiazole-5-thione polyiodide with S−I⁺−S bridged complex

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

   Original Research 07 July 2020 Pages: 1729 - 1737

   

9. Applying the Monte Carlo technique to build up models of glass transition temperatures of diverse polymers

   • Andrey A. Toropov
   • Alla P. Toropova
   • Sayyora Sh. Rashidova

   Original Research 11 July 2020 Pages: 1739 - 1743

10. A conceptual DFT analysis of the plausible mechanism of some pericyclic reactions

    • Alejandro Morales-Bayuelo
    • Jesús Sánchez-Márquez
    • Pratim Kumar Chattaraj

    Original Research 21 April 2020 Pages: 1745 - 1756

    

11. Ab initio calculations and molecular dynamics simulation of H₂ adsorption on CN₃Be₃⁺ cluster

    • Mohammad Solimannejad
    • Ravinder Konda
    • Ajay Chaudhari

    Original Research 21 April 2020 Pages: 1757 - 1763

    

12. Computational study of homogenous gold-catalyzed oxime–oxime rearrangement: Balci–Güven rearrangement

    • Sinan Basceken

    Original Research 22 April 2020 Pages: 1765 - 1776

    

13. Insights into the inhibitory potential of selective phytochemicals against Mpro of 2019-nCoV: a computer-aided study

    • Nouman Rasool
    • Ammara Akhtar
    • Waqar Hussain

    Original Research 01 May 2020 Pages: 1777 - 1783

    

14. Theoretical calculation on the substituent effect of strontium para-tetraphenyl porphyrins

    • Junping Du
    • Shanshan Feng
    • Liancai Xu

    Original Research 06 May 2020 Pages: 1785 - 1792

    

15. Synthesis and structural studies of novel aminopolychloroethylated chelate acetylacetonate complexes of aluminum (III) and chromium (III)

    • Spartak S. Khutsishvili
    • Gulnur N. Chernysheva
    • Igor B. Rozentsveig

    Original Research 06 May 2020 Pages: 1793 - 1800

    

16. On the metal ion selectivity of PNP-lariat ether—an insight from density functional theory calculations

    • Ines Despotović

    Original Research 08 May 2020 Pages: 1801 - 1819

    

17. The reactivity enhancement in Diels–Alder cycloaddition of 1,3-diene by cation encapsulation to C₆₀: a computational insight

    • Javad Karimi
    • Mohammad Izadyar
    • Ali Nakhaeipour

    Original Research 12 May 2020 Pages: 1821 - 1829

    

18. In silico fight against novel coronavirus by finding chromone derivatives as inhibitor of coronavirus main proteases enzyme

    • Nayim Sepay
    • Nadir Sepay
    • Mohd. Muddassir

    Original Research 13 May 2020 Pages: 1831 - 1840

    

19. Experimental distribution of electron density in crystals of Ph₃Sb(O₂CCH=CH–CH=CH–CH₃)₂ complex: the selection of a reference point for the source function in the absence of a bond critical point between atoms

    • Georgy K. Fukin
    • Evgeny V. Baranov
    • Aleksey V. Gushchin

    Original Research 13 May 2020 Pages: 1841 - 1849

    

20. Interaction studies of volatiles from jackfruit on α-phosphorene nanosheet—a DFT outlook

    • V. Nagarajan
    • R. Keerthi Bhavadharani
    • R. Chandiramouli

    Original Research 13 May 2020 Pages: 1851 - 1860

    

21. First-principle calculations on the structures and electronic properties of the CO-adsorbed (SnO₂)₂ clusters

    • Zhen Zhao
    • Zhi Li

    Original Research 14 May 2020 Pages: 1861 - 1867

    

22. Molecular dynamics simulation involved in expounding the activation of adrenoceptors by sympathetic nervous system signaling

    • Rahul Suresh
    • Vijayakumar Subramaniam

    Original Research 16 May 2020 Pages: 1869 - 1885

    

23. Structural transformation of energetic cyclo-pentazolate salt under the pressure

    • Yunqiu Li
    • Bin Li
    • Lifeng Xie

    Original Research 18 May 2020 Pages: 1887 - 1896

    

24. Atmospheric chemistry of CHBr₂O₂: a theoretical study on mechanisms and kinetics of the CHBr₂O₂ + ClO reaction

    • Yunju Zhang
    • Zhiguo Wang
    • Yuxi Sun

    Original Research 19 May 2020 Pages: 1897 - 1908

    

25. The Lewis acidities of gold(I) and gold(III) derivatives: a theoretical study of complexes of AuCl and AuCl₃

    • Cristina Trujillo
    • Goar Sánchez-Sanz
    • Ibon Alkorta

    Original Research 05 August 2020 Pages: 1909 - 1918

    

26. Bis-l-Cysteinium sulfate and l-cysteinium methanesulfonate

    • V. V. Ghazaryan
    • T. N. Drebushchak
    • A. M. Petrosyan

    Original Research 13 August 2020 Pages: 1919 - 1925

    

27. Stereochemistry and tautomerism of silicon-containing 1,2,3-triazole: ab initio and NMR study

    • Valentin A. Semenov
    • Lyudmila I. Larina
    • Maria M. Demina

    Original Research 09 July 2020 Pages: 1927 - 1933

    

28. Behavior of anchor functionalized ZnPc molecules on a graphene nanoflake near membrane cell

    • Fabien Picaud
    • Eric Duverger
    • Philippe Sonnet

    Original Research 19 May 2020 Pages: 1935 - 1943

    

29. Crystal structure of novel R₃Fe(Co, Ni)_0.5SnS₇ (R = Y, La, Ce, Pr, Nd, Sm, Gd, Tb, Dy and Ho) compounds

    • Khrystyna Melnychuk
    • Oleg Marchuk
    • Lubomir Gulay

    Original Research 19 May 2020 Pages: 1945 - 1957

    

30. The study of thiazole adsorption upon BC₂N nanotube: DFT/TD-DFT investigation

    • Nafiseh Abdolahi
    • Masoud Bezi Javan
    • Sara Kaveh

    Original Research 20 May 2020 Pages: 1959 - 1967

    

31. Chemometric modeling of PET imaging agents for diagnosis of Parkinson’s disease: a QSAR approach

    • Priyanka De
    • Joyita Roy
    • Kunal Roy

    Original Research 25 May 2020 Pages: 1969 - 1981

    

32. Adsorption of methyl isocyanate on M₄ (M=Fe, Ni, and Cu) cluster-decorated graphene and vacancy graphene: a DFT-D2 study

    • Jogender
    • Mandeep
    • Rita Kakkar

    Original Research 25 May 2020 Pages: 1983 - 1997

    

33. Preorganization-enhanced halogen bonding via intramolecular hydrogen bonding: a theoretical study

    • Yanling Huang
    • Shaoze Zhang
    • Yunxiang Lu

    Original Research 29 May 2020 Pages: 1999 - 2009

    

34. Endocrine disruption: molecular interactions of chlorpyrifos and its degradation products with estrogen receptor

    • Jnyandeep Hazarika
    • Mausumi Ganguly
    • Rita Mahanta

    Original Research 06 June 2020 Pages: 2011 - 2021

    

35. Molecular docking, linear and nonlinear QSAR studies on factor Xa inhibitors

    • Monireh Ramandi
    • Siavash Riahi
    • Mohammad Mohammadi-Khanaposhtani

    Original Research 09 June 2020 Pages: 2023 - 2040

    

36. Detection of bendamustine anti-cancer drug via AlN and Si-doped C nanocone and nanosheet sensors by DFT

    • Mojgan Ayoubi-Chianeh
    • Mohamad Z. Kassaee

    Original Research 13 June 2020 Pages: 2041 - 2050

    

37. A new insight into encapsulation process of a drug molecule in the polymer/surfactant system: a molecular simulation study

    • Mahboobeh Eslami
    • Sousa Javan Nikkhah
    • Seyed Majid Hashemianzadeh

    Original Research 13 June 2020 Pages: 2051 - 2062

    

38. Synthesis, characterization, and hypoglycemic efficacy of nitro and amino acridines and 4-phenylquinoline on starch hydrolyzing compounds: an in silico and in vitro study

    • Lohitha Narayanaswamy
    • Suresh Yarrappagaari
    • V. Vijayakumar

    Original Research 15 June 2020 Pages: 2063 - 2074

    

39. Theoretical study of hydrogen bonds and electronic properties in hexagonal arrangements composed of self-assembled DNA analogues

    • Sotoodeh Bagheri

    Original Research 16 June 2020 Pages: 2075 - 2085

    

40. A DFT study of reactions of Ru(III) anticancer drug KP1019 with 8-oxoguanine and 8-oxoadenine

    • Pramod Kumar Shah
    • P. K. Shukla

    Original Research 16 June 2020 Pages: 2087 - 2092

    

41. Structural investigation of group 10 metal complexes with thiosemicarbazone: crystal structure, mass spectrometry, Hirshfeld surface and in vitro antitumor activity

    • Carolane M. Almeida
    • João G. M. de Carvalho
    • Claudia C. Gatto

    Original Research 20 June 2020 Pages: 2093 - 2103