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An efficient implementation of a QM–MM method in SIESTA
Author(s):
Carlos Sanz-Navarro
,
Rogeli Grima
,
Alberto GARCÍA
,
Edgar A. Bea
,
Alejandro Soba
,
José Cela
,
Pablo Ordejon
,
Alberto García
,
C.F. Sanz-Navarro
,
R. Grima
,
A. GARCIA
,
E.A. Bea
,
A Soba
,
J.M. Cela
,
P Ordejón
Publication date:
2011
Journal:
Theoretical Chemistry Accounts
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Synthesis of 2-trifluoromethylated piperidines and azepanes
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DOI::
10.1007/s00214-010-0816-5
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