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Elucidating the luminescence mechanism under pressure is the key to the rational design of piezochromic materials. Here, we carried out an in-depth theoretical investigation of the pressure-responsive behaviors of a highly twisted donor-\u03c0-acceptor (D-\u03c0-A)-type organoboron compound (FMesB-Cz) by combining dispersion-corrected density functional theory (DFT-D) crystalline-structure simulations, hybrid quantum mechanics\/molecular mechanics (QM\/MM) calculations, and thermal vibration correlation function formalism. The results reveal that external pressure efficiently suppresses nonradiative decay channels, further elevating its fluorescence quantum yield and producing a moderate pressure-induced emission enhancement (PIEE) effect. Upon compressive loading, FMesB-Cz crystals display distinctive spectral behavior: the absorption band undergoes a redshift, whereas the emission band is blue-shifted, along with intensified vibrational features and disrupted spectral symmetry. Aggregation-induced blue-shifted emission (AIBSE) represents an intriguing photoluminescence phenomenon. An in-depth understanding of its intrinsic mechanism is essential for the development of novel high-performance stimuli-responsive luminescent materials. Through systematic investigation and interpretation of the pressure-dependent luminescent properties of the FMesB-Cz compound, this work uncovers the underlying structure\u2013property relationship in stimuli-responsive systems and offers theoretical guidance for the rational design of pressure-sensitive optoelectronic functional materials.<\/jats:p>","DOI":"10.1021\/acs.jpca.6c05292","type":"journal-article","created":{"date-parts":[[2026,9,22]],"date-time":"2026-09-22T07:05:10Z","timestamp":1790060710000},"page":"7832-7843","source":"Crossref","is-referenced-by-count":0,"title":["Computational Prediction\nof Pressure-Responsive Luminescence\nof a D-\u03c0-A Compound with Boron\u2013Nitrogen\nMotifs"],"prefix":"10.1021","volume":"130","author":[{"ORCID":"https:\/\/orcid.org\/0000-0003-3825-4973","authenticated-orcid":true,"given":"Lin","family":"Zhang","sequence":"first","affiliation":[{"name":"Jining University , , , ,","place":["Qufu, Shandong, China, 273155"]},{"name":"Xiamen University , , ,","place":["Xiamen, China, 360015"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Xiaochuan","family":"Liu","sequence":"additional","affiliation":[{"name":"Jining University , , , ,","place":["Qufu, Shandong, China, 273155"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Zhixin","family":"Ren","sequence":"additional","affiliation":[{"name":"Jining University , , , ,","place":["Qufu, Shandong, China, 273155"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-4603-9093","authenticated-orcid":true,"given":"Xiao-Wu","family":"Lei","sequence":"additional","affiliation":[{"name":"Jining University , , , ,","place":["Qufu, Shandong, China, 273155"]}],"role":[{"vocabulary":"crossref","role":"author"}]},{"ORCID":"https:\/\/orcid.org\/0000-0003-0803-7732","authenticated-orcid":true,"given":"Zexing","family":"Cao","sequence":"additional","affiliation":[{"name":"Xiamen University , , ,","place":["Xiamen, China, 360015"]}],"role":[{"vocabulary":"crossref","role":"author"}]}],"member":"316","published-online":{"date-parts":[[2026,9,22]]},"reference":[{"issue":"14","key":"2026102815065064500_cit1","doi-asserted-by":"publisher","first-page":"1902145","DOI":"10.1002\/adom.201902145","article-title":"External Stimuli Responsive Bis(anthryl)borylaniline\nAIEgens for Viscosity and Temperature Sensing: The Game of Molecular\nFlexibility","volume":"8","author":"Pandey","year":"2020","journal-title":"Adv. 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