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This study employs nonadiabatic dynamics simulations, using the trajectory surface hopping method within a linear vibronic coupling (LVC) framework, to unravel the intersystem crossing (ISC) pathways in these systems. We systematically investigate two design factors: the heavy\u2010atom effect (substituting S with Se and Te) and the influence of \u201cpush\u2013pull\u201d electronic architectures (donor\u2013acceptor vs. donor\u2013donor\/acceptor\u2013acceptor). Our results demonstrate that replacing sulfur with selenium and tellurium monotonically accelerates ISC, reducing excited\u2010state lifetimes from  6.1 ps to sub\u2010picosecond timescales ( 0.9 ps) via a dominant  relaxation channel driven by enhanced spin\u2013orbit coupling. Furthermore, we reveal that structural modifications that disrupt this push\u2013pull nature (D\u2013D or A\u2013A) result in kinetic bottlenecks, trapping the population in the singlet manifold. These dynamical insights establish clear structure\u2013property relationships, guiding the rational design of photosensitizers with optimized triplet quantum\u00a0yields.<\/jats:p>","DOI":"10.1002\/chem.70941","type":"journal-article","created":{"date-parts":[[2026,3,31]],"date-time":"2026-03-31T04:45:33Z","timestamp":1774932333000},"update-policy":"https:\/\/doi.org\/10.1002\/crossmark_policy","source":"Crossref","is-referenced-by-count":0,"title":["Design Principles for Next Generation of Small Organic Molecules for Photodynamics Therapy Revealed by Nonadiabatic Molecular Dynamics"],"prefix":"10.1002","volume":"32","author":[{"given":"Vin\u00edcius N.","family":"da Rocha","sequence":"first","affiliation":[{"name":"Department of Physics Federal University of Santa Maria Santa Maria RS Brazil"}],"role":[{"vocabulary":"crossref","role":"author"}]},{"given":"Davide","family":"Avagliano","sequence":"additional","affiliation":[{"name":"Institute of Chemistry for Life and Health Sciences 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