Density-fragment interaction approach for quantum-mechanical∕molecular-mechanical calculations with application to the excited states of a Mg(2+)-sensitive dye

Схожие документы

• Calculating solution redox free energies with ab initio quantum mechanical∕molecular mechanical minimum free energy path method
  по: Zeng, Xiancheng, et al.
  Опубликовано: (2009)
• Ewald mesh method for quantum mechanical calculations
  по: Chang, Chun-Min, et al.
  Опубликовано: (2012)
• Conical intersections in solution: Formulation, algorithm, and implementation with combined quantum mechanics∕molecular mechanics method
  по: Cui, Ganglong, et al.
  Опубликовано: (2011)
• A pseudobond parametrization for improved electrostatics in quantum mechanical∕molecular mechanical simulations of enzymes
  по: Parks, Jerry M., et al.
  Опубликовано: (2008)
• Charge transfer excitation energies from ground state density functional theory calculations
  по: Mei, Yuncai, et al.
  Опубликовано: (2019)