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

  28056 2080 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

  3631 442 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

  2759 440 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

  27345 4448 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

  24273 2257 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

  45959 2834 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

  37035 3509 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

  25605 2202 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

  25667 2240 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

  25869 2151 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

  1641 126 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

  2025-06-13

  5024 572 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

  7429 510 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

  24738 2107 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

  25609 2062 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

  28703 3429 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

  24640 2055 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

  46338 3148 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

  25061 2049 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

  25694 1971 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

  23780 1934 Pages:146-157

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

  Jinling Cheng & Di Liu

  2013-01-01

  28381 1921 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

  29160 1928 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

  25484 1836 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

  6784 659 Pages:274-280