Search Results

• State-Specific Treatment of Solvent Effect on Excited States in Organic Photoredox Catalysis

  Jiayi Liang, Jingheng Deng, Shuming Bai

  2026-01-24

  906 380 Pages:1-11 Open-access

• Straightforward Stepwise Excited State Dual Proton Transfer Mechanism for 9-10-HBQ System

  Jin-Dou Huang, Jing-Yuan Wu, Hao Dong, Peng Song, Jin-Feng Zhao

  2017-05-01

  26789 3117 Pages:27-36

• Excited-State Decay Paths of Ortho-Terphenyl: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

  Jia-Ling Dai, Rui Zhao, Bin-Bin Xie

  2026-03-07

  532 200 Pages:44-53

  

• Machine Learning Decoherence Time Formulas with Force-Projected Kinetic Energies for Nonadiabatic Scattering Dynamics

  Cancan Shao, Rixin Xie, Lei Huang, Linjun Wang

  2026-03-07

  573 188 Pages:63–72

• Solvent Effects on the Energy Barrier of Excited State Proton Transfer in 3-Hydroxyflavone

  Songqiu Yang

  2018-10-09

  25792 2071 Pages:63-67

• Polarity Effect of Solvents on Ground- and Excited-State Hydrogen Bonds

  Yu-Hui Liu & Sheng-Cheng Lan

  2013-01-01

  25270 1952 Pages:235-243

• Excited-State Intramolecular Proton Transfer of HDI and HBF: Excited-State Hydrogen-Bonding Dynamics and Electronic Structures

  Mingzhen Zhang, Baiping Ren, Yi Wang & Changxin Zhao

  2013-01-01

  25629 1941 Pages:216-224

• Cooperative Excited-State Hydrogen Bond Strengthening and Weakening and Concerted Excited-State Proton Transfer and Twisted Intramolecular Charge Transfer of Thiazolidinedione Derivatives in Solution

  Dandan Wang & Guang-Jiu Zhao

  2013-01-01

  29927 2218 Pages:181-190

• Proton-Transfer and Photo-Deamination Reactive Mechanisms Studies of Amines Compounds

  Yunfan Yang, Yu zhao, Wei Shi, Qiang Guo & Yong-Qing Li

  2017-05-01

  25725 2225 Pages:37-45

• Photoinduced Symmetry-Breaking Charge Separation Dynamics of Perylene Diimide Dimers: A Nonadiabatic Dynamics Simulation

  Siyu Xiong, Meijie Jiang, Gaoyi Li, Xiangyang Liu

  2026-03-13

  466 154 Pages:83–96

  

• A TD-DFT Study on Fluorescent Chemosensor for Fluoride Anion Based on Dipyrrolyl Derivatives

  Cai-Yun Lv, Li-Juan Sun, Bing-Qiang Wang, Cai-Yun Zhang & Jian Zhang

  2013-01-01

  25578 1866 Pages:282-296

• A New Excited-State Intramolecular Proton Transfer Mechanism for C2 Symmetry of 10-Hydroxybenzoquinoline

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2014-02-01

  26808 1988 Pages:117-130

• Questionable Excited-State H-Atoms Transfer Mechanism for 7-Hydroxyquinoline•(NH$_3$)$_3$ Cluster

  Yu‐Hui Liu, Sheng‐Cheng Lan

  2013-02-06

  46557 3128 Pages:1-7

• A DFT/TDDFT Investigation of Excited-State Intramolecular Proton Transfer Mechanism of New Chromophore

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2022-05-18

  23906 1965 Pages:146-157

• Underestimation of Charge-Transfer Emission Energy Calculated by State-Specific Polarization Continuum Model

  Jian Luo & Songqiu Yang

  2016-04-01

  24373 1987 Pages:73-77

• Temperature Effect on the Excited-State Dynamics 2-Methyl-5-t-Butyl-p-Quaterphenyl: Three-Emission-State Mode

  Bin Yang & Songqiu Yang

  2015-03-01

  25738 1979 Pages:112-122

• TD-DFT Study on the pH Related and Site-Specific Quenching Mechanism of 6-Formylpterin

  Lei Liu & Dapeng Yang

  2014-02-01

  25798 2000 Pages:108-116

• Theoretical Confirmation of the Excited State Intramolecular Proton Transfer and Twisting Process of 1-Hydroxy-2-Acetonaphthone in Solution: A TDDFT Study

  Dapeng Yang, Rui Zheng, Yusheng Wang, Jian Lv

  2018-08-15

  37181 3824 Pages:1-10

• A DFT/TDDFT Investigation on Intramolecular Proton Transfer of Bis(imino)isoindole

  Chi Ma, Hongsheng Zhai, Yonggang Yang & Yufang Liu

  2015-03-01

  25711 2084 Pages:55-65

• The Effect of Acetonitrile Solvent on Excited-State Dynamics for N,N-Dimethylanilino-1,3-Diketone

  Jinfeng Zhao & Peng Li

  2015-03-01

  24532 1936 Pages:66-74

• Excited-State Proton Transfer and Charge Transfer Study in 6-Amino-2-(2'-Methoxyphenyl)Benzoxazole

  Can Du, Xiao Zhou, Peng Song & Fengcai Ma

  2016-04-01

  36106 2247 Pages:130-142

• A Possible Attributions of Excited-State Process for PIP and PIP-c System in Methanol Solvent

  Peng Song & Jinfeng Zhao

  2017-05-01

  25904 3323 Pages:1-9

• Insights into the Stability and Photophysical Properties of Expanded Porphyrins Through Theoretical Calculation

  Wei Wei, Zeng-Xia Zhao, Xiao-Li Sun, Xi Chen, Bin Hu, Wei Li

  2025-09-03

  2919 546 Pages:202-208

• Revisiting the Photo-Induced Paternò-Büchi Reaction Mechanism by MS-CASPT2 Method

  Pengbo Gao, Jing Xie, Quansong Li

  2026-03-07

  559 169 Pages:54-62

  

• First Theoretical Evidence of Blue-Shifted Energy Transfer in Bioluminescence

  Shuangqi Pi, Yanling Luo, Deping Hu, Ya-Jun Liu

  2025-03-05

  7620 589 Pages:61-70 Open-access