Quantum Mechanical/Molecular Mechanical Approaches for the Investigation of Chemical Systems - Recent Developments and Advanced Applications

• Hoofdauteur: Sam P. de Visser (auth)
• Andere auteurs: Thomas S. Hofer (auth)
• Formaat: Elektronisch Hoofdstuk
• Taal: Engels
• Gepubliceerd in: Frontiers Media SA 2018
• Reeks: Frontiers Research Topics
• Onderwerpen: Chemistry; Quantum Chemistry; Hybrid Quantum Mechanical/Molecular Mechanical; Density Functional Theory; Ab initio/First Principles; QM/MM; Empirical Potentials; Molecular Mechanics; Force Field
• Online toegang: DOAB: download the publication; DOAB: description of the publication

The QM/MM method, short for quantum mechanical/molecular mechanical, is a highly versatile approach for the study of chemical phenomena, combining the accuracy of quantum chemistry to describe the region of interest with the efficiency of molecular mechanical potentials to represent the remaining pa...