Investigation of nonadiabatic dynamics in the photolysis of methyl nitrate (CH3ONO2) by on-the-fly surface hopping simulation

Juanjuan Zhang, Jiawei Peng, Deping Hu and Zhenggang Lan

Phys. Chem. Chem. Phys., 2021, 23, 25597
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An excited-state Wolff rearrangement reaction of 5-diazo Meldrum's acid: anab initioon-the-fly nonadiabatic dynamics simulation

Chao Xu, Feng Long Gu and Chaoyuan Zhu

Phys. Chem. Chem. Phys., 2018, 20, 22681
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Solvent-polarity dependence of ultrafast excited-state dynamics of trans-4-nitrostilbene

Peng-Yun Wang, Yu-Cheng Hsu, Pin-Hsun Chen, Guan-Yu Chen, Yi-Kai Liao and Po-Yuan Cheng

Phys. Chem. Chem. Phys., 2024, 26, 788
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Excited state dynamics and photochemistry of nitroaromatic compounds

William Rodríguez-Córdoba, Luis Gutiérrez-Arzaluz, Fernando Cortés-Guzmán and Jorge Peon

Chem. Commun., 2021, 57, 12218
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Photolysis of nitrophenols in gas phase and aqueous environment: a potential daytime source for atmospheric nitrous acid (HONO)

Shaoxun Guo and Hui Li

Environ. Sci.: Atmos., 2023, 3, 143
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Quantum yields of singlet and triplet chemiexcitation of dimethyl 1,2-dioxetane: ab initio nonadiabatic molecular dynamic simulations

Ling Yue, Le Yu, Chao Xu, Chaoyuan Zhu and Yajun Liu

Phys. Chem. Chem. Phys., 2020, 22, 11440
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Nonadiabatic dynamics simulation of photoinduced ring-opening reaction of 2(5H)-thiophenone with internal conversion and intersystem crossing

Bin-Bin Xie, Bo-Long Liu, Xiu-Fang Tang, Diandong Tang, Lin Shen and Wei-Hai Fang

Phys. Chem. Chem. Phys., 2021, 23, 9867
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Insights into the hydrated electron generation from UV/aniline: Mechanism and quantum efficiency

Xiaoping Yu, Ling Tan, Yalin Yu, Yun Xia, Zhen Guan, Jia Gu, Jing Wang, Huan Chen and Fang Jiang

Chemosphere, 2022, 287, 132292
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Investigating the Nonradiative Decay Pathway in the Excited State of Silepin Derivatives: A Study with Second-Order Multireference Perturbation Wavefunction Theory

Naoto Inai, Daisuke Yokogawa and Takeshi Yanai

J. Phys. Chem. A, 2021, 125, 559
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Hydrogen-bonding interaction between the T1 state of 2-nitrofluorene and alcoholic molecules: Enhancing the oxidative reactivity of the triplet state

Yuwei Yuan, Ran Wang, Peipei Jin, Huaiyu Guan, Yong Du and Jiadan Xue

The Journal of Chemical Physics, 2025, 162
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New Gradient Correction Scheme for Electronically Nonadiabatic Dynamics Involving Multiple Spin States

Yinan Shu, Linyao Zhang, Dihua Wu, Xiye Chen, Shaozeng Sun and Donald G. Truhlar

J. Chem. Theory Comput., 2023, 19, 2419
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Highly sensitive switching of solid-state luminescence by controlling intersystem crossing

Weijun Zhao, Zikai He, Qian Peng, Jacky W. Y. Lam, Huili Ma, Zijie Qiu, Yuncong Chen, Zheng Zhao, Zhigang Shuai, Yongqiang Dong and Ben Zhong Tang

Nat Commun, 2018, 9
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How excitation wavelength affects excited state dynamics in o-nitrophenol: A theoretical perspective

Dakshitha Abeygunewardane, Thomas Weinacht and Spiridoula Matsika

The Journal of Chemical Physics, 2025, 163
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Crystal Symmetry and Static Electron Correlation Greatly Accelerate Nonradiative Dynamics in Lead Halide Perovskites

Brendan Smith, Mohammad Shakiba and Alexey V. Akimov

J. Phys. Chem. Lett., 2021, 12, 2444
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Excited-State Decay and Photolysis of O-Nitrophenol after Proton Transfer. II: A Theoretical Investigation in the Microsolvated Atmospheric Environment

Bo-Wen Yin, Jie-Lei Wang, Jia-ling Dai, Ji-Wen Jian, Pei-Ke Jia, Ganglong Cui and Bin-Bin Xie

J. Phys. Chem. A, 2024, 128, 9486
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Prediction of the excited-state reaction channels in photo-induced processes of nitrofurantoin using first-principle calculations and dynamics simulations

Kunni Lin, Deping Hu, Jiawei Peng, Chao Xu, Feng Long Gu and Zhenggang Lan

Chemosphere, 2021, 281, 130831
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Excited-state dynamics of o-nitrophenol studied with UV pump–VUV probe time-resolved photoelectron and photoion spectroscopy

Samuel McClung, Dakshitha Abeygunewardane, Spiridoula Matsika and Thomas Weinacht

The Journal of Chemical Physics, 2023, 158
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Triplet vs πσ* state mediated N–H dissociation of aniline

Wan Ru Jhang, Hsin Ying Lai, Yen-Cheng Lin, Chin Lee, Shih-Huang Lee, Yin-Yu Lee, Chi-Kung Ni and Chien-Ming Tseng

The Journal of Chemical Physics, 2019, 151
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Nonadiabatic Dynamics of Intersystem Crossings with the Symmetrical Quasi-Classical Dynamics Method Based on the Meyer–Miller Mapping Hamiltonian

Haiyi Huang, Jiawei Peng, Zhenggang Lan, Deping Hu and Ya-Jun Liu

J. Chem. Theory Comput., 2025, 21, 4386
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Theoretical insights into the photophysics of an unnatural base Z: A MS‐CASPT2 investigation

Xin‐Rui Chen, Wen‐Jun Jiang, Qian‐Hong Guo, Xiang‐Yang Liu, Ganglong Cui and Laicai Li

Photochem & Photobiology, 2024, 100, 380
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Solvent Effects on the Singlet–Triplet Couplings in Nitroaromatic Compounds

Óscar Guzmán-Méndez, Mariana M. Reza, Brandon Meza, Jesús Jara-Cortés and Jorge Peón

J. Phys. Chem. B, 2023, 127, 5655
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Ab initio molecular dynamics study of intersystem crossing dynamics for MH2 (M = Si, Ge, Sn, Pb) on spin‐pure and spin‐mixed potential energy surfaces

Satoi Wada, Takuro Tsutsumi, Kenichiro Saita and Tetsuya Taketsugu

J Comput Chem, 2024, 45, 552
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Nonadiabatic Dynamics Simulation Predict Intersystem Crossing in Nitroaromatic Molecules on a Picosecond Time Scale

J. Patrick Zobel and Leticia González

ChemPhotoChem, 2019, 3, 833
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