Liquid Water Simulations with Density Fragment Interaction Approach

Eitemau Tebyg

• Fragment-based Quantum Mechanical/Molecular Mechanical Simulations of Thermodynamic and Kinetic Process of the Ru(2+)–Ru(3+) Self-Exchange Electron Transfer
  gan: Zeng, Xiancheng, et al.
  Cyhoeddwyd: (2012)
• Ab Initio QM/MM Simulation of Electron Transfer Process: Fractional Electron Approach
  gan: Zeng, Xiancheng, et al.
  Cyhoeddwyd: (2008)
• Simulating water with the SCCDFTB method: from molecular clusters to the liquid state
  gan: Hu, Hao, et al.
  Cyhoeddwyd: (2007)
• Calculating solution redox free energies with ab initio quantum mechanical∕molecular mechanical minimum free energy path method
  gan: Zeng, Xiancheng, et al.
  Cyhoeddwyd: (2009)
• Accurate Quantum Mechanical/Molecular Mechanical Calculations of Reduction Potentials in Azurin Variants
  gan: Shen, Lin, et al.
  Cyhoeddwyd: (2018)