Transfer learning for predicting reorganization energy

Zhang, Xicheng; Ye, Guodong; Wen, Chuanxue; Bi, Zhisheng

doi:10.1016/j.commatsci.2023.112361

Cited by 3 publications

(2 citation statements)

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“…Especially when it comes to exploring the salient features of molecular frameworks on optoelectronic applications, these FMOs play a vital role that is witnessed from literature [45,46] . Hence a detailed FMO analysis is taken up here using the optimized geometries [47,48] . Table 3 illustrates the energy levels of the FMOs such as HOMO‐2, HOMO‐1, HOMO, LUMO, LUMO+1, and LUMO+2 of all the molecules along with their HOMO‐LUMO energy gap (in eV).…”

Section: Resultsmentioning

confidence: 99%

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Rational Design of Selenophene‐infused BODIPY Molecules as Fluorogenic Probes for Lung Tumor Imaging – A Computational Approach

Kumar,

Ebenezer,

Jaccob

et al. 2024

ChemistrySelect

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The BODIPY based molecules show promising properties towards bioimaging applications due to its structural flexibility and versatile optoelectronic characteristic features. Among many strategies in the development of such molecules, fusion of heterocyclic units into the BODIPY core structure is vital in tuning the π‐delocalization and spectral properties. Recently reported Thieno [3,2b] Thiophene based BODIPY (TTB) attracts a lot of attention while the caliber of their Selenophene derivatives are interesting and yet to be explored. Therefore, a systematic replacement of Sulphur by Selenium has been done on TTB and seven new selenophene fused TTB molecules are computationally designed and evaluated for their optoelectronic properties towards bioimaging of CDK2 kinase tumor cells. The optimized geometries indicate that all these molecules are showing excellent π‐delocalization and further stabilized by a range of intra‐molecular C−H−F and B−F−S/Se interactions. Molecular docking studies show that these TTB molecules are potential inhibitors and can be used for lung tumor imaging in biomedical applications. Molecular Dynamics analysis confirms their preferential binding inside the active site up to 100 ns. In summary, this study highlights the importance of Se replacement in designing new BODIPY‐based bioimaging candidates with excellent near‐IR luminescence and photo sensitizers for future biomedical applications.

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Section: Resultsmentioning

confidence: 99%

“…[45,46] Hence a detailed FMO analysis is taken up here using the optimized geometries. [47,48] Table 3 illustrates the energy levels of the FMOs such as HOMO-2, HOMO-1, HOMO, LUMO, LUMO + 1, and LUMO + 2 of all the molecules along with their HOMO-LUMO energy gap (in eV).…”

Section: Frontier Molecular Orbital Analysismentioning

confidence: 99%