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

  6996 786 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

  25856 2280 Pages:46-62

• 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

• 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

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

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

  2013-01-01

  25305 1919 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

  29887 2231 Pages:124-131

• 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

  5217 663 Pages:97-103 Open-access

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

  Jiayi Liang, Jingheng Deng, Shuming Bai

  2026-01-24

  906 380 Pages:1-11 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

  28160 2112 Pages:121-136

• 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

  466 154 Pages:83–96

  

• 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

• 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

  46552 3086 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

  46234 3126 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

  29661 2213 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

  29653 2121 Pages:145-151

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

  Xiang Zhang & Shuangshuang Liu

  2013-01-01

  30005 2204 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

  26135 1964 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

  25578 1866 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

  26203 1962 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

  25798 2000 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

  25241 3301 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

  28337 3043 Pages:24-35

• 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

• 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

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

  Yu‐Hui Liu, Sheng‐Cheng Lan

  2013-02-06

  46557 3128 Pages:1-7