1. Our science and the Covid-19 pandemic—Katalin Karikó’s research idea and her perseverance

   • Istvan Hargittai
   • Magdolna Hargittai

   EDITORIAL 25 May 2021 Pages: 1353 - 1356

   

2. Density functional theory investigation on the degradation mechanisms of 3-nitro-1,2,4-triazol-5-one (NTO) in water

   • Jing Wang
   • Manoj K. Shukla

   Original Research 25 May 2021 Pages: 1357 - 1363

   

3. Simplex representation of molecular structure as universal QSAR/QSPR tool

   • Victor Kuz’min
   • Anatoly Artemenko
   • Eugene N. Muratov

   Review Article 22 June 2021 Pages: 1365 - 1392

   

4. Applications of Hückel-Su-Schrieffer-Heeger method

   • Jan H. Kwapisz
   • Leszek Z. Stolarczyk

   Original Research Open access 11 May 2021 Pages: 1393 - 1406

   

5. Fighting cancer with translation inhibitors: a quantum mechanics view on the complex between the antitumor marine alkaloid agelastatin A and the yeast 80S ribosome

   • Francesco Pietra

   Original Research 07 January 2021 Pages: 1407 - 1414

   

6. Combination and tricombination therapy to destabilize the structural integrity of COVID-19 by some bioactive compounds with antiviral drugs: insights from molecular docking study

   • H. R. Abd El-Mageed
   • Doaa A. Abdelrheem
   • Hussein S. Mohamed

   Original Research 08 January 2021 Pages: 1415 - 1430

   

7. Metal-catalyzed aziridination of alkenes by organic azides: a mechanistic DFT investigation

   • Shougaijam Premila Devi
   • R. H. Duncan Lyngdoh

   Original Research 08 January 2021 Pages: 1431 - 1449

   

8. Theoretical insight on antioxidant potency of kanzakiflavone-2 and its derivatives

   • K. Anbazhakan
   • R. Praveena
   • K. Sadasivam

   Original Research 12 January 2021 Pages: 1451 - 1458

   

9. A combined experimental and computational investigation of the binary mixtures of 2-methylcyclohexanol and isobutanol

   • Zahra Fakhri
   • Shahram Ranjbar
   • Azim Soltanabadi

   Original Research 14 January 2021 Pages: 1459 - 1472

   

10. Electronic structures, bonding, and spin state energetics of biomimetic mononuclear and bridged dinuclear iron complexes: a computational examination

    • Monika
    • Oval Yadav
    • Azaj Ansari

    Original Research 15 January 2021 Pages: 1473 - 1488

    

11. H₂ storage and equilibrium isotope effect for Be, Li, and Ti-doped closoborate complexes

    • Ravinder Konda
    • Mohammad Solimannejad
    • Ajay Chaudhari

    Original Research 15 January 2021 Pages: 1489 - 1504

    

12. Structural determination of midazolam/beta-cyclodextrin inclusion complex by an already proposed protocol and molecular docking studies by quantitative analysis

    • Shah Imtiaz
    • Syqa Banoo
    • Syed Mashhood Ali

    Original Research 16 January 2021 Pages: 1505 - 1516

    

13. Methane adsorption properties of N-doped graphdiyne: a first-principles study

    • Wenhui Xu
    • Yuhong Chen
    • Cairong Zhang

    Original Research 16 January 2021 Pages: 1517 - 1527

    

14. A comparative study of interplay effects between the cation-π and intramolecular hydrogen bond interactions in the various complexes of methyl salicylate with Mn⁺, Fe²⁺, Co⁺, Ni²⁺, Cu⁺, and Zn²⁺ cations

    • Mahsa Pirgheibi
    • Marziyeh Mohammadi
    • Azadeh Khanmohammadi

    Original Research 18 January 2021 Pages: 1529 - 1539

    

15. DFT study of carbaryl pesticide adsorption on vacancy and nitrogen-doped graphene decorated with platinum clusters

    • Mandeep
    • Archa Gulati
    • Rita Kakkar

    Original Research 19 January 2021 Pages: 1541 - 1551

    

16. Synthesis and crystal structures of 7,8-bromo (dibromo)-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines

    • Sergey M. Ivanov
    • Denis S. Koltun

    Original Research 29 March 2021 Pages: 1553 - 1562

    

17. Mechanism investigation on the reaction of methylmethoxy radical with nitrogen monoxide

    • Yulei Guan
    • Xia Wang
    • Jirong Song

    Original Research 20 January 2021 Pages: 1563 - 1570

    

18. A combined structure-based pharmacophore modeling and 3D-QSAR study on a series of N-heterocyclic scaffolds to screen novel antagonists as human DHFR inhibitors

    • Safoura Hariri
    • Behnam Rasti
    • Jahan B. Ghasemi

    Original Research 22 January 2021 Pages: 1571 - 1588

    

19. Structural and electronic properties of amorphous bismuth calcium borate from first-principle calculations

    • Valdyster Shirley Santos Duarte
    • Aldimar Machado Rodrigues
    • Glaura Caroena Azevedo de Oliveira

    Original Research 22 January 2021 Pages: 1589 - 1595

    

20. Synthesis, characterization, and anti-cancer activity of chalcone derivatives as-potent anaplastic lymphoma kinase inhibitors

    • Sivalingam Lakshmanan
    • Dharman Govindaraj
    • S. Arul Antony

    Original Research 22 January 2021 Pages: 1597 - 1609

    

21. Michael addition of ethyl anthranilate and phenyl monothioanthranilate to acetylenic esters: experimental and theoretical results

    • Pratibha Sharma
    • Raakhi Gupta
    • Raj K. Bansal

    Original Research 29 January 2021 Pages: 1611 - 1618

    

22. 1,2,5-Oxadiazole-1,2,3,4-tetrazole-based high-energy materials: molecular design and screening

    • Menghui Xiao
    • Xinghui Jin
    • Bingcheng Hu

    Original Research 30 January 2021 Pages: 1619 - 1628

    

23. Topological characteristics of iterated line graphs in the QSAR problem: a multigraph in the description of properties of unsaturated hydrocarbons

    • Anton B. Zakharov
    • Dmytro K. Tsarenko
    • Vladimir V. Ivanov

    Original Research 09 February 2021 Pages: 1629 - 1639

    

24. Prediction of CO₂ and H₂ solubility, diffusion, and permeability in MFI zeolite by molecular dynamics simulation

    • Ardeshir Hassanzadeh
    • Fatemeh Sabzi

    Original Research 09 February 2021 Pages: 1641 - 1650

    

25. Theoretical investigations on the density, detonation performance and stability of fluorinated hexanitroadamantanes

    • Yimin Xu
    • Guixiang Wang
    • Xuedong Gong

    Original Research 09 February 2021 Pages: 1651 - 1657

    

26. Theoretical investigation on the biological activities of ginger and some of its combinations: an overview of the antioxidant activity

    • Bachir Zouchoune

    Original Research 12 February 2021 Pages: 1659 - 1672

    

27. A first principle study of hydrogen storage in titanium-doped small carbon clusters (C_2nTi_n, n = 2–6)

    • Rakesh K. Sahoo
    • Shakti S. Ray
    • Sridhar Sahu

    Original Research 26 March 2021 Pages: 1673 - 1683

    

28. Analysis of the nature of interaction between AlN nanocage and ibuprofen using quantum chemical study

    • Yu Wei
    • Peng Liu

    Original Research 20 February 2021 Pages: 1685 - 1692

    

29. The B-factor index for the binding site (BFI_bs) to prioritize crystal protein structures for docking

    • Liliana Halip
    • Sorin Avram
    • Cristian Neanu

    Original Research 23 February 2021 Pages: 1693 - 1699

    

30. Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis

    • Rituparna Hazarika
    • Bulumoni Kalita

    Original Research 08 March 2021 Pages: 1701 - 1715

    

31. Correction to: Elucidating the therapeutic activity of selective curcumin analogues: DFT-based reactivity analysis

    • Rituparna Hazarika
    • Bulumoni Kalita

    Correction 28 April 2021 Pages: 1717 - 1717