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• Theoretical Calculation of Vector Correlations for the Reaction

  Hongyi Chi, Yongjiang Yu, Di He, Wenqiang Xing

  2025-06-19

  3591 428 Pages:23-34

• 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

• Evaluating Nirmatrelvir Resistance in SARS-CoV-2 Main Protease: A Comparison Between MM/PBSA and Free Energy Perturbation

  Xiaoxiao Lyu, Ye Mei

  2025-09-03

  2889 515 Pages:171-180

• 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

• The Dynamics of the Reaction of LiH (X1Σ+) with H(2S) on a New Potential Energy Surface

  Zhen Wang, Meishan Wang, Xiaoguang Ma, Chuanlu Yang & Pengfei Wang

  2016-04-01

  24789 1980 Pages:78-97

• 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

• A New Excited-State Intramolecular Proton Transfer Mechanism for C2 Symmetry of 10-Hydroxybenzoquinoline

  Jinfeng Zhao, Peng Song & Fengcai Ma

  2014-02-01

  26646 1956 Pages:117-130

• Quasi-Classical Trajectory Study of the Effects of Reactant Ro-Vibrational Excitation on the H(2S)+ClO(2∏) → OH(2∏)+Cl(2P) Reaction

  Chuang Li, Jingmin Kuang, Yujing Zhao & Yanru Huang

  2014-02-01

  24052 2171 Pages:61-68

• 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