1. Olga Kennard (1924–2023) and the Cambridge Crystallographic Data Centre

   • Magdolna Hargittai
   • István Hargittai

   Editorial 24 April 2023 Pages: 751 - 753

   

2. The role of hydrogen bonds on the stability of anticancer drug compounds TG/uracil, TG/5-fluorouracil and TG/gimeracil

   • Batoul Makiabadi
   • Mohammad Zakarianezhad
   • Elham Zeydabadi

   Original Research 10 August 2022 Pages: 755 - 767

   

3. Possible new routes to 3′-thionucleotides and their polymers of pharmacological and prebiotic interest

   • Joseph Nagyvary

   Research 23 February 2023 Pages: 769 - 775

4. Aperiodic crystals, Riemann zeta function, and primes

   • Alexey E. Madison
   • Pavel A. Madison
   • Sergey V. Kozyrev

   Original Research 07 March 2022 Pages: 777 - 790

   

5. Investigation of [³H]diazepam derivatives as allosteric modulators of GABAA receptor α₁β₂γ₂ subtypes: combination of molecular docking/dynamic simulations, pharmacokinetics/drug-likeness prediction, and QSAR analysis

   • Rachida Djebaili
   • Samir Kenouche
   • Fouzia Mesli

   Original Research 11 August 2022 Pages: 791 - 823

   

6. Electronic structures and energetic of metal(II)-superoxo species: a DFT exploration

   • Monika
   • Azaj Ansari

   Original Research 19 August 2022 Pages: 825 - 835

   

7. Computational insight to structural aspects of Crispine-DNA binding

   • Lokesh Kumar Agarwal
   • Priyanka Gopi
   • Neelima Gupta

   Original Research 20 August 2022 Pages: 837 - 848

   

8. Unfolding of an alpha-helical peptide exposed to high temperature: suggesting a critical residue in the process

   • Joulia Alizadeh-Rahrovi
   • Azadeh Ebrahim-Habibi

   Original Research 24 August 2022 Pages: 849 - 858

   

9. Structure elucidation study of aminoglycoside phosphotransferase from B. cereus sensu lato: a comprehensive outlook for drug discovery

   • Rishikesh S. Parulekar
   • Kailas D. Sonawane

   Original Research 26 August 2022 Pages: 859 - 865

   

10. Cluster formation between an oxadiazole derivative with metal nanoclusters (Ag/Au/Cu), graphene quantum dot sheets, SERS studies, and solvent effects

    • Jamelah S.Al-Otaibi
    • Y. Sheena Mary
    • Renjith Thomas

    Original Research 05 September 2022 Pages: 867 - 877

    

11. Structure of ethylammonium hydrogen sulfate protic ionic liquid through DFT calculations and MD simulations: the role of hydrogen bonds

    • Irina V. Fedorova
    • Mikhail A. Krestyaninov
    • Lyubov P. Safonova

    Original Research 05 September 2022 Pages: 879 - 890

    

12. Effects of solvents and substituents on the adsorptive and photovoltaic properties of porphyrins for dye-sensitized solar cell application: a theoretical consideration

    • Kayode Sanusi
    • Odunayo C. Atewolara-Odule
    • Ümit Ceylan

    Original Research 05 September 2022 Pages: 891 - 904

    

13. A DFT approach to the adsorption of the Levodopa anti-neurodegenerative drug on pristine and Al-doped boron nitride nanotubes as a drug delivery vehicle

    • Melina Shadi
    • Shahla Hamedani

    Original Research 13 September 2022 Pages: 905 - 914

    

14. Investigation of structure–activity relationship: In silico studies of [1, 2, 4]triazolo[4, 3-a]pyridine ureas as P38 kinase inhibitors

    • Choudhary Aasiya
    • Khandekar Mangala
    • Ravindra Kulkarni

    Original Research 13 September 2022 Pages: 915 - 929

    

15. Theoretical studies on the mechanism, kinetics, and degradation pathways of auxin mimic herbicides by ^•OH radical in aqueous media

    • Hari P. Upadhyaya

    Original Research 16 September 2022 Pages: 931 - 943

    

16. Molecular simulations of thermodynamic properties of trigeminal tri-cationic ionic liquids: number of rings and anion type effects

    • Azim Soltanabadi

    Original Research 20 September 2022 Pages: 945 - 958

    

17. Mechanistic elucidation of Diels–Alder cycloaddition reactions between quinoflavonoid and substituted butadiene using LOL, ELF, QTAIM, and DFT studies

    • Imad Hammoudan
    • Aziz Aboulmouhajir
    • Samir Chtita

    Original Research 22 September 2022 Pages: 959 - 969

    

18. Metal free activation of water and ammonia by neutral tricoordinate pyramidal boron: a computational study

    • Amlan J. Kalita
    • Siddhartha K. Purkayastha
    • Ankur K. Guha

    Original Research 27 September 2022 Pages: 971 - 977

    

19. Investigation of the influence of Z/E configuration on the antioxidant and antiradical activities of lapachol and its derivatives: DFT assessment

    • Djafarou Ngouh Pajoudoro
    • Inocent Djacktayang
    • Désiré Bikele Mama

    Original Research 27 September 2022 Pages: 979 - 993

    

20. A theoretical characterization of mechanisms of action of osmium(III)-based drug Os-KP418: hydrolysis and its binding with guanine

    • Pramod Kumar Shah
    • Nihar R. Jena
    • Pradeep Kumar Shukla

    Original Research 29 September 2022 Pages: 995 - 1003

    

21. Identification of FDA-approved drugs against SARS-CoV-2 RNA-dependent RNA polymerase (RdRp) through computational virtual screening

    • Dhananjay Jade
    • Areej Alzahrani
    • Michael A. Harrison

    Original Research Open access 25 November 2022 Pages: 1005 - 1019

    

22. An insight into interaction of the uracil, thymine and cytosine biomolecules with methimazole anti-thyroid drug: DFT and GD3‑DFT approaches

    • Behzad Khalili
    • Khatereh Ghauri
    • Narjes Pourhasan

    Original Research 29 September 2022 Pages: 1021 - 1042

    

23. Structurally modulated D-π-D-A_{(Semiconductor)} anchoring dyes to enhance the tunable NLO response: a DFT/TDDFT quest for new photovoltaic materials

    • Abrar U. Hassan
    • Sajjad H. Sumrra
    • Muhammad N. Zafar

    Original Research 30 September 2022 Pages: 1043 - 1060

    

24. Size-dependent adsorption performance of ZnO nanoclusters for drug delivery applications

    • Mustafa Kurban
    • İskender Muz

    Original Research 30 September 2022 Pages: 1061 - 1071

    

25. An integrated computational approach towards the screening of active plant metabolites as potential inhibitors of SARS-CoV-2: an overview

    • Susankar Kushari
    • Iswar Hazarika
    • Himangshu Sarma

    Review Article 01 October 2022 Pages: 1073 - 1104

    

26. Screening single metal atom supported on h-BN as the efficient adsorptive desulfurization adsorbent

    • Naixia Lv
    • Jinrui Zhang
    • Hongping Li

    Original Research 03 October 2022 Pages: 1105 - 1114

    

27. In silico and biological exploration of greenly synthesized curcumin-incorporated isoniazid Schiff base and its ruthenium complexes

    • Porkodi Jeyaraman
    • Samuel Michael
    • Anto Arockia Raj Adaikalam

    Original Research 03 October 2022 Pages: 1115 - 1132

    

28. A DFT study on adsorption of diazinon and fenitrothion on nanocages B₁₂N₁₂ and B₁₂P₁₂

    • Hossein Dashti Khavidaki
    • Mousa Soleymani
    • Shadi Shirzadi

    Original Research 07 October 2022 Pages: 1133 - 1142

    

29. Synthesis, characterizations, and computational studies of new tetrasubstituted imidazole containing a benzothiazole moiety

    • Kamal Rashid Al-Jorani
    • Ammar Ferman Abbood
    • Salam Dawood Hamdan

    Original Research 10 October 2022 Pages: 1143 - 1156

    

30. Pharmacophore modeling, docking and molecular dynamics simulation for identification of novel human protein kinase C beta (PKCβ) inhibitors

    • Sergiy A. Starosyla
    • Galyna P. Volynets
    • Sergiy M. Yarmoluk

    Original Research 11 October 2022 Pages: 1157 - 1171

    

31. Computational approaches to discover a Kaempferol derivative extracted from Senna alexandrina as Escherichia coli enzyme (MurF) inhibitor by molecular docking, molecular dynamics simulation, and ADME-Tox

    • Oumayma Abdessadak
    • Marwa Alaqarbeh
    • Mohammed Bouachrine

    Original Research 11 October 2022 Pages: 1173 - 1187

    

32. Computational investigation of dimethoate and β-cyclodextrin inclusion complex: molecular structures, intermolecular interactions, and electronic analysis

    • Amina Benaïssa
    • Abdelaziz Bouhadiba
    • Fatiha Madi

    Research 29 March 2023 Pages: 1189 - 1204

    

33. Paradoxes and paradigms: elements and compounds—similar names, very different energetics

    • Maja Ponikvar‑Svet
    • Kathleen Frances Edwards
    • Joel Fredric Liebman

    Review 10 December 2022 Pages: 1205 - 1217

    

34. Correction to: Paradoxes and paradigms: elements and compounds—similar names, very different energetics 

    • Maja Ponikvar‑Svet
    • Kathleen Frances Edwards
    • Joel Fredric Liebman

    Correction 16 March 2023 Pages: 1219 - 1219

35. Paul Berg (1926–2023)—“father of genetic engineering,” organizer of the Asilomar meeting

    • Istvan Hargittai

    OBITUARY 13 March 2023 Pages: 1221 - 1224