.. _apply: .. toctree:: :hidden: ========================== Application of LModeA-nano ========================== **N-N bonding in N₆** .. figure:: _static/application-abstract/nature-2025.png :width: 600 :align: center | W. Qian, A. Mardyukov, P. R. Schreiner, `Preparation of A Neutral Nitrogen Allotrope Hexanitrogen C2h-N6 `_, Nature 642, 356–360 (2025). | | **Tetrel Bonding and C-H Stretching** .. figure:: _static/application-abstract/tetral-2025-paper.png :width: 600 :align: center .. figure:: _static/application-abstract/tetral-2025-1.png :width: 600 :align: center .. figure:: _static/application-abstract/tetral-2025-2.png :width: 300 :align: center | N. Lu, G. Gurumallappa, P. Liu, K. Chan, Y. Huang, Y. Lin, Y. Hsieh, P. Zeng, Y. Gowda, M. Tsai, E. Tessema, H. Chang, J. S. Francisco, `Neutron Diffraction and Spectroscopic Studies of Intramolecular Tetrel Bonds in Three Fluorinated Zinc Complexes: Significant Redshift in the sp3 C−H Stretch Confirmed by Experiments and Theory `_, J. Am. Chem. Soc. 147, 45270 (2025) | | **Defect Formation Energy Explained by Chemical Bond Strength** .. figure:: _static/application-abstract/the-a-ni-2024-08-05-paper.png :width: 600 :align: center .. figure:: _static/application-abstract/the-a-ni-2024-08-05.png :width: 600 :align: center | Q. Chen, L. Ma, J. Yang, L. Xi, `The A-Ni Chemical Bond in AᴵᴵᴵNiSb (Aᴵᴵᴵ=Sc, Y, Er) half-Heusler Materials Triggers the Formation of Anomalous Vacancy Defects `_, Mater. Today Phys. 46, 101531 (2024) | | **Interpreting Vibrational Spectra of Solids** .. figure:: _static/application-abstract/local-force-2024-05-03-paper.png :width: 700 :align: center .. figure:: _static/application-abstract/local-force-2024-05-03.png :width: 700 :align: center | A. A. Mikhailov, A. Gansmüller, K. A. Konieczny, S. Pillet, G. Kostin, P. Klüfers, T. Woike, D. Schaniel, `Local Force Constants and Charges of the Nitrosyl Ligand in Photoinduced NO Linkage Isomers in A Prototypical Ruthenium Nitrosyl Complex `_, Phys. Chem. Chem. Phys. 26, 15255 (2024) | | **Thermal Decomposition Mechanism and Bond Strength** .. figure:: _static/application-abstract/insights-into-2024-02-06-paper.png :width: 700 :align: center .. figure:: _static/application-abstract/insights-into-2024-02-06.png :width: 650 :align: center | J. Zhang, L. Chen, P. Han, C. Li, Y. Yuan, B. Wu, F. Chen, W. He, `Insights Into the 5,5’-bis(1H-tetrazolyl)amine Monohydrate (BTA∙H₂O) Pyrolysis Mechanism: Integrated Experimental and Kinetic Model Analysis `_, New J. Chem. 48, 5840 (2024) | .. figure:: _static/application-abstract/thermal-behaviors-2023-04-16-paper.png :width: 520 :align: center .. figure:: _static/application-abstract/thermal-behaviors-2023-04-16.png :width: 550 :align: center | J. Zhang, L. Chen, J. Yang, C. Bian, W. He, `Thermal Behaviors, Thermal Decomposition Mechanism, Kinetic Model Analysis and Thermal Hazard Prediction of 3,6,7-triamino-7H-[1,2,4]triazolo[4,3-b][1,2,4]triazole (TATOT) `_, Thermochim. Acta. 724, 179515 (2023) | | **Mechanical Brittleness Explained by Chemical Bond Strength** .. figure:: _static/application-abstract/origin-of-2024-01-10-paper.png :width: 700 :align: center .. figure:: _static/application-abstract/origin-of-2024-01-10.png :width: 450 :align: center | I. V. Chepkasov, A. G. Kvashnin, A. D. Radina, N. A. Matsokin, F. N. Jalolov, D. G. Kvashnin, A. R. Oganov, Z. Dashevsky, `Origin of Brittle Behavior of Doped PbTe-based Thermoelectric Materials `_, Appl. Phys. Lett. 124, 022104 (2024) | | **Bond Strength in Inner Coordination Sphere** .. figure:: _static/application-abstract/separation-of-2023-11-29-paper.png :width: 550 :align: center .. figure:: _static/application-abstract/separation-of-2023-11-29.png :width: 450 :align: center | A. I. Carrick, J. Patrick, E. R. Schofield, P. O’Shaughnessy, B. Breeze, J. B. Love, C. A. Morrison, `Separation of Rhodium from Iridium Through Synergistic Solvent Extraction `_, Sep. Purif. Technol. 333, 125893 (2024) | | **Non-covalent Bonding** .. figure:: _static/application-abstract/revisiting-conventional-2023-10-23-paper.png :width: 700 :align: center .. figure:: _static/application-abstract/revisiting-conventional-2023-10-23.png :width: 450 :align: center | C.-T. Phan Dang, N. M. Tam, T.-N. Huynh, N. T. Trung, `Revisiting Conventional Noncovalent Interactions towards A Complete Understanding: From Tetrel to Pnicogen, Chalcogen, and Halogen Bond `_, RSC Adv. 13, 31507 (2023) | | **Mechanical Stiffness Explained via Chemical Bond Strength** .. figure:: _static/application-abstract/anisotropic-ductility-2023-09-14-paper.png :width: 600 :align: center .. figure:: _static/application-abstract/anisotropic-ductility-2023-09-14.png :width: 450 :align: center | X. Jiang, T. Zhao, D. Wang, `Anisotropic Ductility and Thermoelectricity of van der Waals GeAs `_, Phys. Chem. Chem. Phys. 25, 27542 (2023) | | **Novel Pd Compound Characterization** .. figure:: _static/application-abstract/an-iconic-2022-12-22-paper.png :width: 700 :align: center .. figure:: _static/application-abstract/an-iconic-2022-12-22.png :width: 350 :align: center | J. Evers, W. Beck, G. Oehlinger, P. Mayer, M. B. R. Völkl, T. M. Klapötke, A. Zimina, S. Wolf, R. Köppe, `PdCl(NO) – An Iconic Compound with Corrugated Pd₄Cl₄ Octagons Built Up by Pd₂Cl₂(NO)₂ Moieties `_, Z. Anorg. Allg. Chem. 649, e202200337 (2023) | | **Bonding in Silylene** .. figure:: _static/application-abstract/2022-ANIE-Roesky.png :width: 700 :align: center | R. Yadav, X. Sun, R. Köppe, M. T. Gamer, F. Weigend, P. W. Roesky, `Stimuli Responsive Silylene: Electromerism Induced Reversible Switching Between Mono- and Bis-Silylene `_, Angew. Chem. Int. Ed. 61, e202211115 (2022) | | **Hydrogen Bonding in Ice Polymorphs** .. figure:: _static/application-abstract/2022-JCTC-Nanayakkara.png :width: 700 :align: center | S. Nanayakkara, Y. Tao, E. Kraka, `Capturing Individual Hydrogen Bond Strengths in Ices via Periodic Local Vibrational Mode Theory: Beyond the Lattice Energy Picture `_, J. Chem. Theory. Comput. 18, 562 (2022)