Articles

1. On the shoulder of giants

   • J. C. Sancho-García

   Editorial 24 April 2024 Article: 40

2. Performance of C₆₀ fullerene, pristine, and Si/Al-doped B₁₂N₁₂ fullerenes as potential sensor for dacarbazine drug

   • Afsaneh Maleki
   • Sheida Esmaielzadeh
   • Sara Fakhraee

   Research 22 April 2024 Article: 39

   

3. Silatranes and germatranes as the systems with intramolecular tetrel bonds

   • Ekaterina V. Bartashevich
   • Roman L. Regel
   • Vladimir G. Tsirelson

   Correspondence 16 April 2024 Article: 38

   

4. Quenching of reactive species by Avenanthramides: theoretical insight to the thermodynamics of electron transfer

   • P. C. Sumayya
   • K. Muraleedharan

   Research 13 April 2024 Article: 37

   

5. First-principles calculations on the structures and electronic properties of the TMW₂O_n (TM = Mn–Ni, n = 1–6) clusters

   • Zhi Li
   • Zi-hao Wu
   • Zhen Zhao

   Research 12 April 2024 Article: 36

   

6. Reaction of [2-(3-hetaryl-1,2,4-triazol-5-yl)phenyl]amines with ketones: a density functional theory study

   • Olena O. Pylypenko
   • Liudmyla K. Sviatenko
   • Sergiy I. Okovytyy

   Research 04 April 2024 Article: 35

   

7. Redox properties of PbO₂, IrO₂ and SnO₂ (110) surfaces with an adsorbed OH molecule: a chemical reactivity study in the grand canonical ensemble

   • Claudia Islas-Vargas
   • Alfredo Guevara-García
   • Marcelo Galván

   Research 30 March 2024 Article: 34

   

8. Theoretical investigation on phosphorescent platinum complexes based on two tetradentate bipyridine ligands

   • Hadj Mezouar
   • Houari Brahim
   • Abdelkrim Guendouzi

   Research 25 March 2024 Article: 33

   

9. Adsorption and separation effects of typical metal nuclides on the WS₂ surface: a DFT study

   • Haifei Chen
   • Yawei Chen
   • Xuan Chen

   Research 25 March 2024 Article: 32

   

10. Size-dependent optical properties of [6]-, [8]- and [10]Cycloparaphenylene dications: the role of degenerate states

    • Akhil Chakravarthy Kakarlamudi
    • Probal Nag
    • Sivaranjana Reddy Vennapusa

    Research 22 March 2024 Article: 31

    

11. Foreword to the special issue on the “Electronic structure: principles and applications (ESPA 2022)” conference

    • Manuel F. Ruiz-López
    • Angeles Peña-Gallego

    Editorial 22 March 2024 Article: 30

    

12. Formation of alkoxymethyl hydroperoxides and alkyl formates from simplest Criegee intermediate (CH₂OO) + ROH (R=CH₃, CH₃CH₂, and (CH₃)₂CH) reaction systems

    • Manas Ranjan Dash
    • Balaganesh Muthiah
    • Subhashree Subhadarsini Mishra

    Research 22 March 2024 Article: 29

    

13. Insights into the HO^· and HOO^· radical scavenging activity of aryl carbamate derivative: a computational mechanistic and kinetic investigation

    • Chhinderpal Kaur
    • Debasish Mandal

    Research 19 March 2024 Article: 28

    

14. Exploring nonlinear optical properties of perylene diimide and biomolecules complexes: a computational supramolecular study

    • Wajid Hussain
    • Hafiz Saqib Ali
    • Hui Li

    Research 15 March 2024 Article: 27

    

15. Isomerization pathway of a C–C sigma bond in a bis(octaazamacrocycle)dinickel(II) complex activated by deprotonation: a DFT study

    • Ingrid Jelemenska
    • Michal Zalibera
    • Lukas Bucinsky

    Research Open access 13 March 2024 Article: 26

    

16. A topological analysis of the bonding interaction within the tri-nuclear heterometallic cluster [Mo–Ru–Co(µ₃–S)(CO)₈(Cp)COOCH₃], (Cp = η⁵-C₅H₄)

    • Ali Abdulhasan Rasool Al-Karaawi
    • Muhsen Abood Muhsen Al-Ibadi

    Research 13 March 2024 Article: 25

    

17. Constructing one-dimensional supramolecular polymer structures using particle swarm optimization technique

    • Arunima Ghosh
    • Rahul Sahu
    • Sandeep K. Reddy

    Research 05 March 2024 Article: 24

    

18. Unraveling the reaction pathways of cyclotrisilenes: a computational analysis

    • Amrutha Kizhuvedath
    • Jose John Mallikasseri
    • Jomon Mathew

    Research 01 March 2024 Article: 23

    

19. The graphene-supported transition metal cluster as efficient electrocatalyst for nitrogen reduction reaction

    • Jinqiang Li
    • Jiale Liu
    • Wei Song

    Correspondence 27 February 2024 Article: 22

    

20. Chelating effect of alizarin-oxalate on La³⁺ and Nd³⁺ in acidic, basic and neutral medium: a DFT study

    • Anindita Pati
    • T. K. Kundu
    • Snehanshu Pal

    Research 24 February 2024 Article: 21

    

21. The global low-energy structures of Al–Si eutectic and hypereutectic

    • Lin Zhang
    • Hongshan Chen

    Research 21 February 2024 Article: 20

    

22. Three isoelectronic families of X\(_4\)Y\(_4\) cubic systems

    • Véronique Brumas
    • Stefano Evangelisti
    • Nadia Ben Amor

    Research 12 February 2024 Article: 19

    

23. Foreword for the Festschrift on the occasion of the 65th birthday of Professor Pratim Kumar Chattaraj

    • Frank De Proft
    • Paul W. Ayers
    • Utpal Sarkar

    Editorial 05 February 2024 Article: 18

24. A DFT study on spring property of helicenes

    • Xunshan Liu
    • Xingyuan Cui
    • Chengshuo Shen

    Research 05 February 2024 Article: 17

    

25. Using first-principles study on the characteristics of γ-GeSe as anode of sodium-ion battery

    • Kui Tang
    • Jianping Sun
    • Yangbo Lv

    Research 30 January 2024 Article: 16

    

26. Evaluation of picture change effects on fractional occupation number states in noble gas atoms

    • Chinami Takashima
    • Hiromi Nakai

    Research Open access 27 January 2024 Article: 15

    

27. Decoding the impact of solvents in altering the conversion rates and stereoselectivity in proline-catalyzed asymmetric aldol reaction

    • Arati S. Gavali
    • Parimal J. Maliekal
    • Purav M. Badani

    Research 24 January 2024 Article: 14

    

28. Computational insights on the adsorption of glycine, methionine, tyrosine and phenylalanine on the zinc oxide nanocluster Zn₁₂O₁₂

    • Seyfeddine Rahali
    • Maamar Damous
    • Mahamadou Seydou

    Research 16 January 2024 Article: 13

    

29. Computational design of a molecularly imprinted polymer to cyhalothrin

    • Vitória S. Reis
    • Pollyanna P. Maia
    • Clebio S. Nascimento Jr.

    Research 15 January 2024 Article: 12

    

30. Insight into solvent-polarity-regulated photoinduced excited state behaviors for E-HBT fluorophore: a theoretical investigation

    • Chaozheng Li
    • Hao Dong
    • Rivaille Liu

    Research 12 January 2024 Article: 11

    

31. Adsorption and diffusion properties of tobacco composition and additive: a multiscale theoretical study

    • Qian Xia
    • Jun Wang
    • Guilin Zhuang

    Research 10 January 2024 Article: 10

    

32. A theoretical method to assess cyclability of intercalation electrode materials using DFT

    • Hatef Yousefi-Mashhour
    • Samin Hassani
    • Afshin Namiranian

    Research 30 December 2023 Article: 9

    

33. Enthalpy of formation of sodium, magnesium and lithium compounds with composite methods

    • Cleuton de Souza Silva

    Regular Article 27 December 2023 Article: 8

    

34. Computational insight of repurpose drug for treatment of COVID-19: a CDFT approach

    • Prabhat Ranjan
    • Tanmoy Chakraborty

    Research 27 December 2023 Article: 7

    

35. Theoretical study of the stability and reactivity of nitro-coumarins and amino-coumarins by DFT method

    • Abderrazzak Bouhaoui
    • Aziz Moumad
    • Latifa Bouissane

    Research 23 December 2023 Article: 6

    

36. Investigation of the [3 + 2] cycloaddition reaction of 3-phenacylbenzothiazolium ylide and 3-nitrochromene using molecular electron density theory

    • Mousa Soleymani
    • Hossein Dashti Khavidaki

    Regular Article 21 December 2023 Article: 5

    

37. Uncovering the mechanism of selective stabilization of high-energy diastereoisomers via inclusion

    • Meagan S. Oakley
    • Madaline R. Oakes
    • Jason K. Pearson

    Research Open access 12 December 2023 Article: 4

    

38. The linear response function as a descriptor of non-covalent interactions: hydrogen and halogen bonds

    • Paul Geerlings
    • Christian Van Alsenoy
    • Frank De Proft

    Research 11 December 2023 Article: 3

    

39. Computational analysis of photoisomerization of unsubstituted spirooxazine by TD-DFT: solvent effect and functional choice

    • Emil R. Galimov
    • Victor V. Kostjukov

    Research 05 December 2023 Article: 2

    

40. A new anticancer derivative of the natural alkaloid, theobromine, as an EGFR inhibitor and apoptosis inducer

    • Ibrahim H. Eissa
    • Reda G.Yousef
    • Ahmed M. Metwaly

    Research 04 December 2023 Article: 1

    

41. Theoretical insights into benzophenone pollutants removal from aqueous solutions using graphene oxide nanosheets

    • Samaneh Fazli
    • Foad Buazar
    • Abdolkarim Matroudi

    Research 01 December 2023 Article: 134

    

42. Harnessing the power of curvilinear internal coordinates: from molecular structure prediction to vibrational spectroscopy

    • Marco Mendolicchio

    Research Open access 29 November 2023 Article: 133

    

43. Theoretical study of reaction of urea with methylamine: nucleophilic addition pathway

    • Ekaterina P. Kozhanova
    • Yakov D. Samuilov
    • Alexander Y. Samuilov

    Research 25 November 2023 Article: 132

    

44. QTAIM based descriptors for the classification of acrylates

    • David A. Rincón
    • Ana J. Escorcia
    • Martha C. Daza

    Research Open access 22 November 2023 Article: 131

    

45. Effect of Ge-doping on the adsorption of anions (F⁻, Cl⁻, Br⁻) onto the outer surface of boron nitride nanotube: a DFT study

    • Marziyeh Mohammadi
    • Fahimeh Alirezapour
    • Azadeh Khanmohammadi

    Research 15 November 2023 Article: 130

    

46. Diastereoselective green synthesis of pyrrolo[1,2-a]quinolines via [3+2] cycloaddition reaction: insights from molecular electron density theory

    • Haydar Mohammad-Salim
    • Asmita Mondal
    • Nivedita Acharjee

    Research 15 November 2023 Article: 129

    

47. The B₃S monolayer as a high-capacity anode material for sodium-ion batteries: First-principles density functional theory approach

    • Mohamed J. Saadh
    • Manal A. Abbood
    • Ali Majdi

    Research 14 November 2023 Article: 128

    

48. The lowest singlet states of hexatriene revisited

    • Riccardo Guareschi
    • Celestino Angeli

    Research Open access 13 November 2023 Article: 127

    

49. Intermolecular charge-transfer complex between solute and ionic liquid: experimental and theoretical studies

    • Sumit Kumar
    • Sumit Kumar Panja

    Research 13 November 2023 Article: 126

    

50. On the study of dye-sensitized solar cells with high light harvesting efficiency and correlation of its chemical reactivity parameters with overall performance

    • Harkishan Dua
    • Savaş Kaya
    • Utpal Sarkar

    Research 10 November 2023 Article: 125