An efficient implementation of a QM–MM method in SIESTA

Author： Sanz-Navarro Carlos Grima Rogeli García Alberto Bea Edgar Soba Alejandro Cela José Ordejón Pablo

ISSN： 1432-881X

Source： Theoretical Chemistry Accounts, Vol.128, Iss.4-6, 2011-03, pp. : 825-833

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