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

• 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

  29648 2165 Pages:124-131

• Underestimation of Charge-Transfer Emission Energy Calculated by State-Specific Polarization Continuum Model

  Jian Luo & Songqiu Yang

  2016-04-01

  24142 1935 Pages:73-77