Theoretical study of the S N 2 reaction of Cl − (H 2 O)+CH 3 Cl using our own N-layered integrated molecular orbital and molecular mechanics polarizable continuum model method (ONIOM, PCM)

By Mo Sung J.  

Theoretical Chemistry Accounts, Vol. 111, Iss. 2-6, 2004-03 ,pp. : 154-161

Springer Publishing Company

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Double Bond Migration Mechanism in Allyl Systems Involving the Hydroxide Ion. 2. Polarizable Continuum Model (PCM)

By Kobychev V. B.  

Journal of Structural Chemistry, Vol. 45, Iss. 1, 2004-01 ,pp. : 20-27

Springer Publishing Company

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Achieving linear-scaling computational cost for the polarizable continuum model of solvation

By Scalmani Giovanni  

Theoretical Chemistry Accounts, Vol. 111, Iss. 2-6, 2004-03 ,pp. : 90-100

Springer Publishing Company

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Computation of protein p K ’s values by an integrated density functional theory/Polarizable Continuum Model approach

By Barone Vincenzo  

Theoretical Chemistry Accounts, Vol. 111, Iss. 2-6, 2004-03 ,pp. : 237-245

Springer Publishing Company

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