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

  DOI:10.4208/cicc.2025.146.02

  7012 795 pp. 274-280

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

  Yali Liu, Zhijun Shi, Qing Zhang & Mingliang Wang

  2017-05-01

  DOI:10.4208/cicc.2017.v5.n2.3

  25863 2289 pp. 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

  DOI:10.4208/cicc.2025.43.01

  7629 606 pp. 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

  DOI:10.4208/cicc.2018.v6.n1.2

  3735 525 pp. 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

  DOI:10.4208/cicc.2013.v1.n3.3

  25310 1924 pp. 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

  DOI:10.4208/cicc.2013.v1.n2.3

  29891 2240 pp. 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

  DOI:10.4208/cicc.2025.70.01

  5233 670 pp. 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

  DOI:10.4208/cicc.2025.285.01

  974 420 pp. 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

  DOI:10.4208/cicc.2017.v5.n4.3

  28167 2117 pp. 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

  DOI:10.4208/cicc.2025.282.01

  531 178 pp. 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

  DOI:10.4208/cicc.2025.192.01

  1858 251 pp. 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

  DOI:10.4208/cicc.2013.v1.n1.4

  46558 3098 pp. 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

  DOI:10.4208/cicc.2013.v1.n1.9

  46239 3137 pp. 88-98

• The Stability of Substituted Benzylpentazoles

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

  2013-01-01

  DOI:10.4208/cicc.2013.v1.n2.2

  29666 2216 pp. 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

  DOI:10.4208/cicc.2013.v1.n2.5

  29658 2128 pp. 145-151

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

  Xiang Zhang & Shuangshuang Liu

  2013-01-01

  DOI:10.4208/cicc.2013.v1.n2.9

  30010 2206 pp. 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

  DOI:10.4208/cicc.2013.v1.n3.5

  26139 1971 pp. 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

  DOI:10.4208/cicc.2013.v1.n3.7

  25581 1872 pp. 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

  DOI:10.4208/cicc.2014.v2.n3.1

  26206 1969 pp. 101-107

• TD-DFT Study on the pH Related and Site-Specific Quenching Mechanism of 6-Formylpterin

  Lei Liu & Dapeng Yang

  2014-02-01

  DOI:10.4208/cicc.2014.v2.n3.2

  25801 2005 pp. 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

  DOI:10.4208/cicc.2015.v3.n1.3

  25245 3315 pp. 18-33

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

  Peng Zhang, Zhe Tang & Yi Wang

  2016-04-01

  DOI:10.4208/cicc.2016.v4.n1.3

  28341 3051 pp. 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

  DOI:10.4208/cicc.2017.v5.n2.2

  25728 2227 pp. 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

  DOI:10.4208/cicc.2017.v5.n3.3

  25970 2198 pp. 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

  DOI:10.4208/cicc.2013.v1.n1.1

  46563 3137 pp. 1-7