Fragment Molecular Orbital Method Applied to ... - ACS Publications

Mar 7, 2016 - The fragment molecular orbital (FMO) quantum-mechanical (QM) method provides a complete list of the interactions formed between the liga...
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Mar 1, 2010 - method, for calculating nuclear magnetic resonance (NMR) chemical shifts ... density based on electrostatic potential obtained from FMO calculations, the NMR calculations ... The first are ab initio methods dealing with gauge-.

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