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

  2216 228 Pages:274-280

• Semi-Empirical and HOMO, LUMO Studies of Some Chlorinated Pesticides Compounds

  Mamoun S.M. Abd El-Kareem, M.A. Rabbih, E.T.M. Selim

  2025-06-19

  3417 369 Pages:1-12

• Unraveling Li-Ion Solvation Dynamics in Ether-Based Electrolytes via High-Throughput Molecular Dynamics Simulations and Machine Learning

  Yicheng Gong, Weiwei Xie, Jun Chen

  2025-11-17

  871 97 Pages:343-349

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

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

  2014-02-01

  25979 1887 Pages:101-107

• Quantum Dynamics of Water from Møller-Plesset Perturbation Theory via a Neural Network Potential

  Mengxu Li, Jinggang Lan, David M. Wilkins, Vladimir V. Rybkin, Marcella Iannuzzi, Jürg Hutter

  2025-06-13

  389 185 Pages:88-96 Open-access