1. Mikhail S. Tsvet—pioneer of chromatography—150 years from his birth

   • Ekaterina P. Altova
   • Istvan Hargittai

   EDITORIAL 09 July 2021 Pages: 1 - 3

   

2. The second kind of forgetting

   • Marjorie Senechal

   Review Article 03 December 2021 Pages: 5 - 8

   

3. π-hole interactions of group III–VI elements with π-systems and Lewis bases: a comparative study

   • Mahmoud A. A. Ibrahim
   • Al-shimaa S. M. Rady
   • Nayra A. M. Moussa

   Original Research 02 August 2021 Pages: 9 - 21

   

4. Gas-phase acidities of organic acids based on 9H-fluorene scaffold: a DFT study

   • Baharak Farzin
   • Hamid Saeidian
   • Javad Mokhtari Aliabad

   Original Research 09 August 2021 Pages: 23 - 33

   

5. Role of pH in the stability of cytosine-cytosine mismatch and canonical AT and GC base pairs mediated with silver ion: a DFT study

   • Surjit Bhai
   • Bishwajit Ganguly

   Original Research 12 August 2021 Pages: 35 - 47

   

6. A theoretical study on gas-phase reaction of methylketene with OH: mechanism, kinetics, and insights

   • Yunju Zhang
   • Yongguo Liu
   • Zhiguo Wang

   Original Research 16 August 2021 Pages: 49 - 56

   

7. Structural and energetic effect of the intramolecular hydrogen bonding in 4,6-dihaloresorcinols: ab initio calculation, vibrational spectroscopy, and molecular docking studies

   • Saheed A. Popoola
   • Abdulmujeeb T. Onawole
   • Abdulaziz A. Al-Saadi

   Original Research 16 August 2021 Pages: 57 - 69

   

8. SnO₂ nanocluster interaction with noble and environmental gases: a DFT study

   • Mudar Ahmed Abdulsattar
   • Rashid Hashim Jabbar
   • Suaad Abbas Alkharkhe

   Original Research 20 August 2021 Pages: 71 - 79

   

9. Features of molecular structures of some IPR isomers of C₉₆ fullerene

   • Ayrat R. Khamatgalimov
   • Tatiana P. Gerasimova
   • Valeri I. Kovalenko

   Original Research 25 August 2021 Pages: 81 - 89

   

10. Protonated MF^– (M=Au, Ir, Os, Re, Ta, W) behave as superacids and are building blocks of new class of salt

    • Anoop Kumar Pandey
    • D. V. Shukla
    • Apoorva Dwivedi

    Original Research 26 August 2021 Pages: 91 - 100

    

11. Influence of multiple and cooperative hydrogen bonding on the acidity of polyhydroxylated piperidines: electron density topological analysis

    • Marjan Jebeli Javan

    Original Research 30 August 2021 Pages: 101 - 111

    

12. Equilibrium Molecular Structure of 3,3,6-trimethyl-1,5-diazabicyclo[3.1.0]hexane: the joint analysis of the gas-phase electron diffraction data and quantum chemical simulations

    • Georgiy G. Ageev
    • Anatoliy N. Rykov
    • Sergei S. Bukalov

    Original Research 27 August 2021 Pages: 113 - 122

    

13. Theoretical study of the catalytic effect of TM-C_mH_m (TM = Cr, Mn, Sc, Ti, V, and m = 4, 5) on the activation of oxygen at the cathode and methane at the anode in the fuel cell reaction “CH₄–O₂”: a DFT study

    • Maryam Khalkhali
    • Mehran Aghaie
    • Hossein Aghaie

    Original Research 06 September 2021 Pages: 123 - 130

    

14. A comparative DFT study of the effect of doping atoms of groups III, IV, and V on the electronic properties of phosphorene

    • Tahereh Mahboobi
    • Mohammad Reza Zardoost
    • Mohammad Reza Toosi

    Original Research 06 September 2021 Pages: 131 - 145

    

15. A robust three-component synthesis of dispiroheterocycles containing aurone scaffold via 1,3-dipolar cycloaddition reaction of azomethine ylides: regioselectivity and mechanistic overview using DFT calculations

    • Zohreh Esmaeeli
    • Mohammad Reza Khodabakhshi
    • Hamid Saeidian

    Original Research 06 September 2021 Pages: 147 - 157

    

16. Interactions between favipiravir and a BNC cage towards drug delivery applications

    • Azar Asgari Pari
    • Mohammad Yousefi

    Original Research 08 September 2021 Pages: 159 - 167

    

17. Ideal polymethine state of merocyanines in the crystal

    • Svitlana V. Shishkina
    • Viktoriya V. Dyakonenko
    • Andrii V. Kulinich

    Original Research 14 September 2021 Pages: 169 - 178

    

18. Electronic structure, stability, and cooperativity of chalcogen bonding in sulfur dioxide and hydrated sulfur dioxide clusters: a DFT study and wave functional analysis

    • Natarajan Sathiyamoorthy Venkataramanan

    Original Research 14 September 2021 Pages: 179 - 193

    

19. A DFT investigation of the host–guest interactions between boron-based aromatic systems and β-cyclodextrin

    • Seyfeddine Rahali
    • Youghourta Belhocine
    • Mahamadou Seydou

    Original Research 14 September 2021 Pages: 195 - 206

    

20. Structural and vibrational study of molecular interaction in a ternary liquid mixture of benzylamine, ethanol and benzene

    • Hema
    • Tara Bhatt
    • Kamal Devlal

    Original Research 22 September 2021 Pages: 207 - 218

    

21. Computational study of halogen-halogen interactions in polyhalide ionic liquids

    • Yanmin Xu
    • Jiaqiang Zhang
    • Yunxiang Lu

    Original Research 22 September 2021 Pages: 219 - 227

    

22. Valence tautomerism and recyclisation of type B mesoionic tetrazoles: a computational study

    • Wojciech Piotr Oziminski
    • Christopher Antony Ramsden

    Original Research Open access 29 September 2021 Pages: 229 - 235

    

23. Rod tetrahedral structures based on polytope 240

    • E. A. Zheligovskaya

    Original Research 06 October 2021 Pages: 237 - 245

    

24. On using DFT to construct an IR spectrum database for PFAS molecules

    • Sonjae Wallace
    • Samuel G. Lambrakos
    • Lou Massa

    Original Research 06 October 2021 Pages: 247 - 256

    

25. Halogen…π interactions in the complexes of fluorenonophane with haloforms

    • Svitlana V. Shishkina
    • Viktoriya V. Dyakonenko
    • Tatiana I. Kirichenko

    Original Research 19 October 2021 Pages: 257 - 266

    

26. Antioxidant activities of Alyssum virgatum plant and its main components

    • Emre Koç
    • Ayhan Üngördü
    • Ferda Candan

    Original Research 27 November 2021 Pages: 267 - 279

    

27. A unique venue of discoveries in structural chemistry and structural biology: the 75-year and 60-year jubilees of the MRC Laboratory of Molecular Biology—a personal tribute

    • Istvan Hargittai
    • Magdolna Hargittai

    BriefCommunication Open access 28 September 2021 Pages: 281 - 289

    

28. Jack D. Dunitz (1923–2021): a chemists’ crystallographer

    • Istvan Hargittai

    BriefCommunication Open access 30 October 2021 Pages: 291 - 297

    

29. Kozo Kuchitsu (1927‒2021): a molecular scientist

    • Istvan Hargittai

    OBITUARY 24 November 2021 Pages: 299 - 302

    

30. The 2021 chemistry Nobel laureates and asymmetric organocatalysis

    • Istvan Hargittai

    BriefCommunication Open access 02 December 2021 Pages: 303 - 305

    

31. Kai M. Siegbahn (1918‒2007): a pioneer in high-resolution electron spectroscopy

    • Magdolna Hargittai

    IN MEMORIAM 12 January 2022 Pages: 307 - 310