Pure and Applied Chemistry, Keyword quantum mechanics/molecular mechanics (QM/MM)

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Articles with keyword "quantum mechanics/molecular mechanics (QM/MM)"

Ian H. Williams, J. Javier Ruiz Pernía and Iñaki Tuñón

Does glycosyl transfer involve an oxacarbenium intermediate? Computational simulation of the lifetime of the methoxymethyl cation in water

2011, Vol. 83, Issue 8, pp. 1507-1514 [Details + Abstract] [Full text - pdf 226 kB]