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• 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

• 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

• 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

• 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

• 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

• 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