Search Results

• 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

  37183 3834 Pages:1-10

• A DFT/TDDFT Study on the Luminescence Property and Adsorption Behaviors of a Luminescence MOFs as a Potential Probe for Detecting Formaldehyde

  Shuhe Kang, Zhiqiao Liu, Jiaojie Tan, Ce Hao & Jieshan Qiu

  2014-02-01

  24370 2282 Pages:88-100

• 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

  516 174 Pages:83–96

  

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

  Jiayi Liang, Jingheng Deng, Shuming Bai

  2026-01-24

  957 409 Pages:1-11 Open-access

• 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

  25728 2227 Pages:37-45

• Sequence Dependent Photochemistry of Adenine-Thymine and Thymine-Adenine Dinucleotides

  Jian Luo, Yan Liu & Songqiu Yang

  2017-05-01

  26614 3311 Pages:10-18

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

  Jian Luo & Songqiu Yang

  2016-04-01

  24377 1993 Pages:73-77

• A DFT/TDDFT Investigation on the ESIPT Mechanism of a Novel Sensor BIP

  Shouyang Sun, Peng Song & Fengcai Ma

  2016-04-01

  28805 3490 Pages:9-23

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

  Chi Ma, Hongsheng Zhai, Yonggang Yang & Yufang Liu

  2015-03-01

  25715 2086 Pages:55-65

• Theoretical Investigation on ESIPT Process of 3-(1,3-Benzothiazol-2-yl)-2-Hydroxynaphthalene-1-Carbaldehyde Chemosensor Between Polar and Non-Polar Solvent

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2015-03-01

  24533 2159 Pages:44-54

• Change in Energy of Intermolecular Hydrogen Bonds Upon Excitation of Coumarin 120 in Water: A Combined Time-dependent Density Functional Theory/Effective Fragment Potential Study

  Mariyappa Ramegowda

  2018-08-15

  25244 3314 Pages:18-33

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

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2022-05-18

  23907 1971 Pages:146-157

• Theoretical Investigation on Nonlinear Optical Properties of Novel O-Carborane Derives

  Jinling Cheng & Di Liu

  2013-01-01

  28478 1953 Pages:342-350

• Efficient Implementation of Time-Dependent Density Functional-Based Tight-Bind Method on Multi-Core and GPU System

  Guo-Hong Fan & Ke-Li Han

  2013-01-01

  29890 2240 Pages:124-131

• Time-Dependent Density Functional Theory Study on a Fluorescent Chemosensor Based on C–H•••F Hydrogen-Bond Interaction

  Guang-Yue Li, Yue-Hua Li, Hang Zhang, Guang-Hua Cui

  2013-02-06

  46238 3137 Pages:88-98