Search Results

• A Theoretical Research on the Impact of Pyridine Based and Fused Cyclic Based Polymer on the Properties of Donor Polymer for Organic Solar Cells

  Yalin Ran, Xian Peng, Xiaoqin Tang, Xiaorui Liu, Wei Shen, Rongxing He & Ming Li

  2022-05-18

  28160 2112 Pages:121-136

• Theoretical Study of 1, 3-Dipolar Cycloadditions Regioselectivity of Benzyl Azide with Glycosyl-O-Acetylene Using Density Functional Theory (DFT)

  Adib Ghaleb, Adnane Aouidate, Abdelouahid Sbai, Tahar Lakhlifi, Hamid Maghat, Mohammed Bouachrine

  2025-06-19

  3731 518 Pages:13-22

• 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

• DFT Study of the Catalytic Mechanism for Urethane Formation in the Presence of Basic Catalyst 1,4-Diazabicyclo[2.2.2]Octane

  Zhenhao Wen, Wei Hu, Xuhui Chi, Xiaoxuan Wang, Deyu Tian, Mingliang Wang, Jianhong Liu, Xingang Ma & Aimin Pang

  2014-02-01

  27448 4559 Pages:22-35

• 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

  24368 2281 Pages:88-100

• DFT Study of Binding Energies Between Acetohydroxyacid Synthase and Its Sulfonylurea Inhibitors: An Application of Quantum Pseudoreceptor Model

  Miao Chen, Haipeng Yang, Xiaoxiong Lin, Yantao Chen, Mingliang Wang, Jianhong Liu

  2013-02-06

  46066 2876 Pages:72-87

• A Theoretical Investigation of the Adsorption Activity of DNL-6 by DFT Method

  Dan Zhao, Pei Feng, Keli Han & Xiaofang Chen

  2018-08-15

  37139 3576 Pages:11-17

• 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

• A Density Functional Theory Study of the Hydrolysis Mechanism of Sulfachloropyridazine

  Yali Liu, Zhijun Shi, Qing Zhang & Mingliang Wang

  2017-05-01

  25856 2280 Pages:46-62

• Nitrogen and Hydrogen Adsorption on the Pyrite ${\rm FeS}_2$ (100) Surface: First-Principles Study

  Xiaolong Hu, Rulin Sun, Yi Cheng, Li Yao, Li Che & Kun Yang

  2018-10-09

  25967 2192 Pages:78-85

• Adsorption of Some Pteridine-Based Compounds on Fe (110) Surface and Potential for Corrosion Inhibition: Quantum Computations Molecular Dynamics Simulations

  Ekemini Ituen, Godstime Chuwkudike, Ubong Essien, Bright Daniel, Prince Micheal, Adebola Oyeniran, Muhammad Oshafu, Aduanya David, Udoinyang Inyang

  2025-12-08

  1844 232 Pages:361-371

• DFT Study on the Mechanism of Water Oxidation Catalyzed by a Mononuclear Copper Complex

  Zhi-Bo Yang, Xin Lu, Miao-Miao Li, Han-Xiao Guo, Si-Xiang Chen, Rong-Zhen Liao, Ying-Ying Li

  2025-06-13

  5199 676 Pages:145-151 Open-access

• Catalytic Activity of Single-Atom Copper Modified Reconstructed Cerium Dioxide (100) Surface for Ammonia Oxidation: A DFT+U Study

  Jiajie Du, Xueqing Gong

  2025-03-05

  7611 591 Pages:29-36 Open-access

• A DFT Study on the Reaction Mechanisms of N-Heterocyclic Carbene Catalyzed Homodimerization of Styrenes

  Wei Wang, Yang Wang, Donghui Wei, Yan Qiao & Mingsheng Tang

  2016-04-01

  24828 2139 Pages:48-58

• 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

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

  Shouyang Sun, Peng Song & Fengcai Ma

  2016-04-01

  28802 3482 Pages:9-23

• A Theoretical Study on the Reaction Mechanisms and Stereoselectivities of NHC-Catalyzed [2 + 2] Cycloaddition of Ketene with C=N Double Bond of Isothiocyanate

  Xue Li, Yang Wang, Donghui Wei & Zhongjun Li

  2016-04-01

  24734 2095 Pages:36-47

• Computational Study of the Photolysis of Salicylic Acid in the α C-O Bond Fission

  Can‐Hua Zhou, Zhe Shi, Jing‐Wei Guo, Yu‐Qi Jin

  2013-02-06

  46445 3211 Pages:8-14

• Insights into the NHC-Catalyzed Formal [2 + 2 + 2] Cycloaddition of Ketenes with C=S Double Bond of Isothiocyanate

  Wei Zhang, Yang Wang, Linjie Zheng, Donghui Wei & Mingsheng Tang

  2016-04-01

  25151 2077 Pages:59-72

• 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

• 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

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

  Jinling Cheng & Di Liu

  2013-01-01

  28477 1949 Pages:342-350

• Biological Activity, Hydrogen Bonding and Natural Bonding Orbital Analyses of 2-Fluoro L-Histidine: A Computational Study

  Ambrish K. Srivastava & Neeraj Misra

  2013-01-01

  29258 1976 Pages:328-341

• 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

• Benchmarking Density Functional Theory for Noble Metal Hydrides: A High-Fidelity PES and Vibrational Analysis of the ${\rm AgAuH}^−$ Anion

  Yuquan Feng, Kaiyi Zhao, Jun Chen

  2025-09-05

  6996 786 Pages:274-280