Journal Of Physical Chemistry A

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

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

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

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

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

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

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

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

Donor Engineering and Solid-State Confinement Enable Switchable RTP and TADF in Saccharin-Based Emitter

Author: Gao, Yang; Jiang, Congzhou; Xi, Wenjing; Lin, Lili; Wang, Chuan-Kui; Fan, Jianzhong; Song, Yuzhi

Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 16, pp. 3197-3207. DOI: 10.1021/acs.jpca.6c01324

Excited State Relaxation Dynamics in Benzophenone and meta-Methyl Benzophenone Revealed by Time-Resolved Photoelectron Spectroscop

Author: Wu, Wenping; Dan, Yukun; Tian, Yuhuan; Yang, Dongyuan; Wu, Guorong; Yang, Xueming

Journal: JOURNAL OF PHYSICAL CHEMISTRY A. 2026; Vol. 130, Issue 15, pp. 3006-3013. DOI: 10.1021/acs.jpca.6c00528

Revised M11 Exchange-Correlation Functional for Electronic Excitation Energies and Ground-State Properties

引用次数：24

Understanding the Mechanism Stabilizing Intermediate Spin States in Fe(II)-Porphyrin

引用次数：18

Thermal Decomposition Mechanism of CL-20 at Different Temperatures by ReaxFF Reactive Molecular Dynamics Simulations

引用次数：18

Unimolecular Reactions of Peroxy Radicals Formed in the Oxidation of alpha-Pinene and beta-Pinene by Hydroxyl Radicals

引用次数：16

Evaluating Transition Metal Barrier Heights with the Latest Density Functional Theory Exchange-Correlation Functionals: The MOBH35 Benchmark Database

引用次数：15

A Robust Machine Learning Algorithm for the Prediction of Methane Adsorption in Nanoporous Materials

引用次数：14

Influence of Ammonia and Water on the Fate of Sulfur Trioxide in the Troposphere: Theoretical Investigation of Sulfamic Acid and Sulfuric Acid Formation Pathways

引用次数：14

Study of Atmospheric Pressure Chemical Ionization Mechanism in Corona Discharge Ion Source with and without NH3 Dopant by Ion Mobility Spectrometry combined with Mass Spectrometry: A Theoretical and Experimental Study

引用次数：13

Theoretical Descriptors of Electrides

引用次数：12

CO2 Reduction on an Iron-Porphyrin Center: A Computational Study

引用次数：12