Structure And Bonding

Latest research

1. A new design principle for damage tolerant structural bonding in aerospace applications

   • Martin Blacha
   • Thomas Joachim

   in CEAS Aeronautical Journal

   Article 21 October 2025

   

2. Quantum Chemical Studies of the Impacts of Various Aspects of Hydrogen Bonds on the NMR and NQR Parameters of Nitrogen and Carbon Nuclei Within the MraY_AA–Nucleoside Inhibitor Binding Pockets

   • Elahe K. Astani
   • Hossein Iravani
   • Soroush Sardari

   in Applied Magnetic Resonance

   Article 20 October 2025

   

3. From nonpolar to polar: the reconstruction mechanism of electronic structure in alkane C–C bonds induced by fluorine substitution

   • Chuan Wang
   • Ziqiu Wang
   • Nayang Li

   in Journal of Molecular Modeling

   Article 17 October 2025

   

4. A serendipitous synthesis of N,N′-Diethyloxamide: crystallographic and computational analysis of its solid-state structure

   • Mahdi Jemai
   • Miquel Barceló-Oliver
   • Rafel Prohens

   in Chemical Papers

   Article Open access 17 October 2025

   

5. DFT-based evaluation of covalent organic frameworks for adsorption, optoelectronic, clean energy storage, and gas sensor applications

   • Abhay P. Srivastava
   • Brijesh K. Pandey

   in Journal of Molecular Modeling

   Article 16 October 2025

   

6. Response of Ni(II) Bonds to Stretching Deformations of Ni(II)-Pyridinedicarboxamide Crystal

   • Yu. V. Matveychuk
   • E. V. Bartashevich

   in Theoretical Foundations of Chemical Engineering

   Article 14 October 2025

   

7. Solution to structural analogy challenge

   • Reinhard Meusinger

   in Analytical and Bioanalytical Chemistry

   Article 14 October 2025

   

8. Molecular simulation of B-N systems: insights into the interactions and properties of borospherene–pyridine hybrids

   • Ling Pei
   • Li-Juan Zhang
   • Hai-Bo Yao

   in Journal of Molecular Modeling

   Article 10 October 2025

   

9. First-principles investigation of 6H-SiC dominated by strong covalent bonding: electronic structure, mechanical properties and optical properties

   • Jing-Yi Xia
   • Zheng-Tang Liu
   • Qi-Jun Liu

   in Journal of Molecular Modeling

   Article 08 October 2025

   

10. Excited-state hydrogen bond strengthening drives ultrafast electron transfer in coumarin 153/dimethylaniline complex: A TDDFT study

    • Li-lin Jiang
    • Wei-long Liu
    • Gui-rong Wu

    in Journal of Chemical Sciences

    Article 06 October 2025

    

11. Understanding the Role of Noncovalent Interactions in Gas Sensing with Metal-Coordinated Complexes (MCCs)

    • Brij Mohan

    in Topics in Current Chemistry

    Article 06 October 2025

    

12. Structures and Bonding of Lanthanide-Doped Endohedral Borospherenes Ln@B₄₀^0/+ (Ln = Ce, Pr, Nd, Pm, Sm, Eu, Gd)

    • Xiao-Ni Zhao
    • Ting Zhang
    • Si-Dian Li

    in Journal of Cluster Science

    Article 05 October 2025

    

13. Quantum chemical study on the weak intermolecular interaction between 3,4-bis(3-nitrofurazan-4-yl) furoxan (DNTF) and microcrystalline wax

    • Jianfei Xu
    • Zhiwei Han
    • Jianing Zhang

    in Journal of Molecular Modeling

    Article 04 October 2025

    

14. Influence of Bonding Properties on the Penetration Resistance of UHMWPE Fiber Rigid Laminates

    • Xiaoping Zhang
    • Can Ding
    • Susu Liu

    in Mechanics of Solids

    Article 03 October 2025

    

15. Synergistic enhancement of bonding properties of glued laminates by biomass binders and chemical bonding interface

    • Lin Liu
    • Weiyan Kang
    • Long Yang

    in Cellulose

    Article 28 September 2025

    

16. Trends in actinide electronic structure revealed from asymmetric, isostructural transuranic metallocenes

    • Cambell S. Conour
    • Mikaela Mary F. Pyrch
    • Polly L. Arnold

    in Communications Chemistry

    Article Open access 26 September 2025

    

17. First-principles study on the influence of tensile deformation on the optoelectronic properties of the F-HfSe₂ system

    • Tong Yuan
    • Guili Liu
    • Guoying Zhang

    in Journal of Molecular Modeling

    Article 25 September 2025

    

18. Multiple hydrogen bonds as tools to enhance the mechanical and mechanoresponsive properties of polymers

    • Rena Tajima
    • Shintaro Nakagawa
    • Naoko Yoshie

    in Polymer Journal

    Article Open access 18 September 2025

    

19. A tale of two systems of electron counting

    • Joseph Q. Nguyen
    • Haruko Tateyama

    in Nature Reviews Chemistry

    Article 16 September 2025

    

20. Theoretical Insights into the Structure, Bonding, and Nonlinear Optical Properties of Rb₂Co(SeO₃)₂: A DFT and QTAIM Study

    • T. H. Yotova
    • R. Z. Yankova

    in Russian Journal of Inorganic Chemistry

    Article 10 September 2025

    

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