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

• 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

  3665 563 Pages:1-12

• Excited-State Decay Paths of Ortho-Terphenyl: Electronic Structure Calculations and Nonadiabatic Dynamics Simulations

  Jia-Ling Dai, Rui Zhao, Bin-Bin Xie

  2026-03-07

  532 200 Pages:44-53

  

• 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

  2803 533 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

  26203 1962 Pages:101-107

• Evaluation of Phase Networks in Transformer-Based Neural Network Quantum States

  Lizhong Fu, Honghui Shang, Jinlong Yang

  2025-06-13

  5176 768 Pages:120-126 Open-access

• 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

  5868 777 Pages:88-96 Open-access