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Computational Exploration for Revealing Tunable ESIPT/ESDPT Behavior for TrySPy Fluorophore in Solvents with Various Polaritie
Author: Shen, Zibo; Liu, Chang; Zhao, Jinfeng; Chen, Jiahe
Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 17, pp. 3286-3296. DOI: 10.1021/acs.jpca.5c08468
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Explainable Machine Learning for Efficient Cocrystal Prediction: Leveraging Morgan Fingerprints to Decode Local Structure-Cocrystal Formation Relationship
Author: Liu, Yukun; Liu, Yanfei; Du, Ziang; Zheng, Hao; Yang, Dongdong; Gao, Yang
Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 17, pp. 3494-3510. DOI: 10.1021/acs.jpca.6c00365
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Competing Reaction Mechanisms and Origin of Selectivity in Base-Controlled (4+1) versus (2+1)/(4+2) Annulations of o-Aminochalcones with γ-Bromocrotonate
Author: Han, Peilin; Jiang, Yubo; Yan, Yongli; Zhang, Shixing; Li, Dapeng; Ge, Suxiang; Liu, Chunhui
Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 17, pp. 3276-3285. DOI: 10.1021/acs.jpca.5c08373
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Visualizing Size-Dependent Vibrational and Excited-State Evolution by Tip-Enhanced Raman Imagin
Author: Ma, Wentao; Dai, Minghao; Cao, Yuncong; Chu, Dingwei; Duan, Sai; Song, Yuzhi; Xie, Zhen; Wang, Li
Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 17, pp. 3380-3388. DOI: 10.1021/acs.jpca.6c00423
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Synergetic Effect of Fluorine Substitution and Substitution Position on Two Competing ESIPT Pathways in BR through DFT/TD-DFT Investigatio
Author: Ouyang, Xiaoyu; Fang, Hua
Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 17, pp. 3335-3347. DOI: 10.1021/acs.jpca.6c00039
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Mechanistic Revelations: Surface Hydrogen-Mediated Selectivity Control in Aldol Condensation on TiO2(101
Author: Guo, Zitian; Geng, Zhongfeng; Qin, Li; Gong, Hao; Tao, Ran
Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 17, pp. 3348-3360. DOI: 10.1021/acs.jpca.6c00110
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Rotational Spectroscopic Evidence for a π→π*(C=O) Interaction in a CO2-Conjugated π Syste
Author: Lei, Juncheng; Tian, Xiao; Chen, Zhikai; Shi, Rongmeng; Chen, Junhua; Long, Ting; Qin, Jie; Xu, Xuefang; Gou, Qian
Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 16, pp. 3134-3139. DOI: 10.1021/acs.jpca.6c00207
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Atomistic Insights into the Radiation-Induced Damage Mechanisms of CL-20: Effects on Shock Sensitivity and Detonation Performanc
Author: Li, Wei-Yi; Liu, Rong; Wang, Tao; Fang, Yi-Lin; Guo, Wan-Xiao; Yun, Xi-Yao; Wang, Jin-Tao; Gao, Ning
Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 16, pp. 3151-3162. DOI: 10.1021/acs.jpca.6c00469
