Search Results

• 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

• 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

• 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

• 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 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

• 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

• Intermolecular Interaction in 2-Aminopyridine: A Density Functional Study

  Manoj Majumder, Tamal Goswami, Anirban Misra, Soumik Bardhan & Swapan K. Saha

  2013-01-01

  25202 1871 Pages:225-234

• 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

  29787 2206 Pages:124-131

• First-Principles Investigation of Li+-Doped Conjugated Microporous Polymer as a Potential Hydrogen Storage Medium

  Rui‐Feng Lu, An Li, Wei‐Qiao Deng

  2013-02-06

  46436 3022 Pages:27-39

• 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

  46110 3038 Pages:88-98

• The Stability of Substituted Benzylpentazoles

  Xiao-Fang Chen, Jian-Hua Bu, Tao Yu, Wei-Peng Lai & Zhong-Xue Ge

  2013-01-01

  29562 2169 Pages:118-123

• Electronic Transport Behavior of the Closed and Open-Shell Forms of Polychlorotrimethylphenyl

  Jing-Fen Zhao, Chuan-Lu Yang, Jie-Ma & Mei-Shan Wang

  2013-01-01

  29545 2092 Pages:145-151

• Mechanism of CO2 Activation by (PNN)Ru(H)(CO) Complex

  Xiang Zhang & Shuangshuang Liu

  2013-01-01

  29890 2159 Pages:191-203

• Synthesis, Structure Investigation, Spectral Characteristics and Biological Activities of 4-Benzyl-3-(2-Hydroxyphenyl)-1H-1,2,4-Triazole-5(4H)-Thione

  Metin Koparir, Cahit Orek, Naci Ömer Alayunt, Akif Evren Parlak, Pelin Koparir, Kamiran Sarac, Sevgi Durna Dastan, Nevin Cankaya

  2013-01-01

  26041 1929 Pages:244-268

• 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

• First-Principles Study on the Cubic CaSiO3 (001) Surface

  Kun Yang, Li Yao, Xiao‐Zhen Wang, Zhuo Feng, Li Li

  2014-02-01

  26099 1934 Pages:101-107

• 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

• 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

  25147 3223 Pages:18-33

• Theoretical Study of the Reactivity Between RuIV(O) Complexes and Their Inverted-Isomers

  Peng Zhang, Zhe Tang & Yi Wang

  2016-04-01

  28243 2980 Pages:24-35

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

  Yu‐Hui Liu, Sheng‐Cheng Lan

  2013-02-06

  46437 3059 Pages:1-7

• 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

• 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

• Insights into the Chalcogen Bonding Catalysis on the ${\rm CO}_2$ Fixation with Styrene Oxide

  Haohao Zhang, Chang Zhao, Yanjiang Wang, Wen-Kai Chen, Yanli Zeng

  2025-06-13

  5046 571 Pages:97-103 Open-access

• Mechanistic Insights into the Pd-Catalyzed Carbonylation of Alkynol for $α$-Methylene-$β$-Lactone Formation

  Xu Zhang, Wei Li, Tianqi Wang, Xurong Cao, Lili Zhao

  2025-06-13

  4912 513 Pages:104-110 Open-access

• Unraveling the Impact of Non-Covalent Interactions and Different Donor Moieties on Charge Transport in DPPT-Based Polymers

  Jinyang Luo, Jiawei Dong, Guo Wang, Linjun Wang, Hua Geng

  2025-06-13

  5079 543 Pages:111-119 Open-access