Search Results

• Theoretical Investigation on the Antioxidant Activity of p-Cresol and Its Derivatives: Effects of Propenyl Group and Solvents

  Chaofan Sun, Huifang Zhao, Xiaochun Liu, Hang Yin & Ying Shi

  2018-10-04

  31200 3642 Pages:13-16

• External Electric Field Dependent Photoinduced Charge Transfer in Donor-PC71BM System for an Organic Solar Cell

  Xiaoling Fu, Qiao Zhou, Yong Ding, Peng Song, Fengcai Ma

  2016-07-01

  28391 2717 Pages:64-76

• Investigating Spectral Red Shift Mechanism of Fluorescent Chromophores Using Time-Dependent Density Functional Theory

  Pei-Li Zhao, Huan Lou, Jing-Bin Xu, Jian Song

  2022-06-15

  27741 2873 Pages:206-214

• TDDFT Assessment of Excited State Intramolecular Proton Transfer in a Panel of Chromophore 2-Hydroxypyrene-1-Carbaldehyde

  Hui Li, Hang Yin, Xiaochun Liu, Ying Shi

  2016-07-01

  28900 2741 Pages:115-124

• An Investigation of Excited-State Intramolecular Proton Transfer Mechanism of New Chromophore

  Yanling Cui, Pengyu Li, Jing Wang, Peng Song, Lixin Xia

  2018-08-15

  29624 3061 Pages:23-33

• ESIPT of 1-[N-(2-Pyridyl) Aminomethylidene]-2(1H)-Naphtalenone: A TDDFT Study

  Dapeng Yang, Rui Zheng, Yusheng Wang, Jian Lv

  2022-06-15

  27755 2497 Pages:215-224

• Deterministic Transfer for an Unknown Atomic Entangled State via Cavity QED

  Yan Zhao & Yan-Lin Liao

  2010-01-01

  26993 2379 Pages:172-176

• Modulating N-H-Based Excited-State Intramolecular Proton Transfer by Different Electron-Donating/Withdrawing Substituents in 2-(2’-Aminophenyl)Benzothiazole Compounds

  Dapeng Yang, Guang Yang, Min Jia, Xiaoyan Song, Qiaoli Zhang & Tianjie Zhang

  2018-10-04

  30055 3487 Pages:17-20

• Revealing a New Mechanism Feature of F⁻+CH3Cl→Cl⁻+CH3F Reaction by Using Ab Initio Molecular Dynamics

  Yongfang Li, Dun-You Wang

  2018-07-10

  25882 2439 Pages:136-140

• Theoretical Studies on One-Photon and Two-Photon Absorption Properties of Platinum Acetylide Complexes

  Guan-Qun Xue, Wen-Hui Pu, Hui-Chen Si, Mei Wang, Tong Xin & Jing Li

  2018-07-10

  28144 2901 Pages:157-161

• External Electric Field-Dependent Photoinduced Electron Transfer of Oligonaphthofurans-PC70BM in BJH Solar Cell

  Li Yang, Jing Wang, Meixia Zhang, Meiyu Zhao, Yumei Dai, Peng Song

  2017-08-01

  28348 2755 Pages:55-62

• Non-Markovian Transfer Tensor Method Used in a Chemical Reaction in Liquids

  Huan Yang

  2016-07-01

  29104 2897 Pages:155-162

• DFT and TD-DFT Studies on a Schiff Base Containing Phenylalanine Derived from Curcumin

  Ping Deng, Hai-Dong Zhang, Jun-Hao Jiang, Qi-Hua Jiang

  2018-08-15

  27871 3290 Pages:51-57

• Outperformance of CAM-B3LYP than M062X Density Functional in Mixed Transition of Local Excitation and Charge Transfer

  Jian Luo, Yan Liu

  2019-01-30

  30978 3364 Pages:39-41

• Theoretical Insights into the Excited State Hydrogen Bond and ESIPT Reaction for 2-Amino-3-(2’-Benzoxazolyl)Quinoline and 2-Amino-3-(2’-Benzothiazolyl)-Quinoline

  Qiaoli Zhang, Guang Yang, Xiaoyan Song, Jinfeng Zhao & Dapeng Yang

  2018-10-04

  30591 3653 Pages:7-12

• Elastic Low-Energy Electron Collisions with Methylamine

  Kedong Wang, Ju Meng

  2022-06-15

  28075 2689 Pages:190-196

• Quantum State Transfer via the Selective Pairing of off-Resonant Raman Transitions

  Tao Wu, Juan He, Liu Ye, Zhi-Xiang Ni

  2012-03-01

  27228 2589 Pages:353-359

• Sulfoxides as Response Elements for Fluorescent Chemosensors: Does It Work?

  Jun-Sheng Chen, Li Zhao, Yang Yang, Tian-Shu Chu

  2018-08-15

  29523 3334 Pages:1-10

• Excited State Process of a Novel NIR-BODI Molecule in Toluene and Acetonitrile Solvents: A Theoretical Study

  Jia Li, Meixia Zhang, Can Du, Peng Song & Xiaodong Li

  2018-07-10

  27959 2835 Pages:162-168

• Theoretical Elaboration about Excited State Behaviors and Fluoride Anion Sensor Mechanism for 2-{[2-(2-Hydroxy-Phenyl)-1H-Benzoimidazo-5-yl]-Phenyl-Methylene} Malononitrile

  Jia Li, Xiaodong Li, Shibo Cheng, Peng Song & Jinfeng Zhao

  2018-10-04

  30687 3511 Pages:1-6

• Conductance of Carbon Atomic Wire in the Environment of $H_2O$ Molecules

  Yan-Hong Zhou & You-Lin Peng

  2010-01-01

  28040 2711 Pages:318-324

• First-Principle Study of $Au_nSc_m (n=1-7,m=1,2)$ Clusters

  Gui-Xian Ge, Hong-Xia Yan, Qun Jing, Hai-Bin Cao, Jian-Jun Zhang

  2021-02-23

  27304 2950 Pages:129-142

• Molecular Structure, Vibrational Spectroscopic (FT-IR, FT-Raman), First Order Hyperpolarizability, NBO Analysis, HOMO and LUMO Analysis, Thermodynamic Properties of 3,5-Dimethylbenzophenone by Ab Initio HF and Density Functional Method

  K. Chaitanya, C. Santhamma, K. V. Prasad, V. Veeraiah

  2012-03-01

  29222 3628 Pages:1-22

• Spin Polarization and Differential Cross-Sections for $e^{±}$-Scattering from Rhenium Atom

  Kapil K. Sharma, Neerja Singh, R. P. Vats

  2012-03-01

  27469 3021 Pages:197-208

• Theoretical Investigation on the Interactions Between HRnCCH and $X(X=N_2, O_2, H_2O, NH_3)$

  Yu-Hua Han, Zheng-Wen Long, Bo Long, Chao-Yun Long, Shao-Hong Cai, Wei-Jun Zhang

  2012-03-01

  26649 2613 Pages:227-235

• Density Functional Theory Study of Hydrogenated $MAl_{12}$ $(M = Al,Li,Na,K)$ Clusters

  Mei Wang, Xiao-Wei Huang

  2021-02-23

  29875 2891 Pages:129-137

• The First-Principle Study on Wide-Gap Semiconductor Material $CuYO_2$

  Zhi-Jie Fang, Man Mo, Ji-Zhen Zhu, Xiu-Yan Zhang, Zheng-Lin Li

  2021-02-23

  28231 2962 Pages:169-175