Recent Advances in QM and QM/MM Methods
نویسندگان
چکیده
Recent advances in advanced quantum chemistry and quantum chemistry interfaced with model potentials are discussed, with the primary focus on new scalable implementations in the GAMESS electronic structure suite of programs. Applications to solvent effects and surface science are discussed.
منابع مشابه
Quantum Mechanics-Molecular Mechanics Model Study of some Antibiotics and Vitamins in Gas Phases: Investigation of Energy and NMR Chemical Shift
The combination of Quantum Mechanics (QM) and Molecular Mechanics (MM) methods hasbecome alternative tool for many applications that pure QM and MM could not be suitable.The QM/MM method has been used for different type of problems, for example: structuralbiology, surface phenomena, and liquid phase. In this paper we have performed these methods forsome antibiotics and vitamins and then we comp...
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