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Free energy calculations using dual-level Born–Oppenheimer molecular dynamics
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10.1063/1.3466767
/content/aip/journal/jcp/133/6/10.1063/1.3466767
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/6/10.1063/1.3466767

Figures

Image of Scheme 1.
Scheme 1.

Schematic structure of the (EtLi)(MeOLi) dimer. Definition of the reaction coordinate for the PMF calculation.

Image of FIG. 1.
FIG. 1.

PMF calculation at 200 K for the process. The reaction coordinate is equivalent to that defined in Scheme 1 for the EtLi-MeOLi system. Results obtained with SEBOMD (PM3), (B3LYP), and AIMD (B3LYP) methods are compared. B3LYP calculations were done with the 6-31G(d) basis set.

Image of Scheme 2.
Scheme 2.

Schematic structure of the dimer corresponding to PMF minima at (a) and (b) in the SEBOMD (PM3) curve shown in Fig. 1.

Image of FIG. 2.
FIG. 2.

PMF calculations at 200 K for the association of organolithium monomers. The reaction coordinate is equivalent to that defined in Scheme 1 for the EtLi-MeOLi system. Results using different theoretical methods are compared: plain line: SEBOMD (PM3); circles: (B3LYP/6-31G(d)); triangles: (MP2/6-31G(d)); full circles: .

Tables

Generic image for table
Table I.

Free energy of association at 200 K and energy minimum position , interaction energies , and entropy of association from (a) PMF or (b) static calculations (see text). Comparison of SEBOMD (PM3) and (B3LYP, MP2) methods. Values are in kcal/mol and angstrom.

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/content/aip/journal/jcp/133/6/10.1063/1.3466767
2010-08-10
2014-04-19
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752b84549af89a08dbdd7fdb8b9568b5 journal.articlezxybnytfddd
Scitation: Free energy calculations using dual-level Born–Oppenheimer molecular dynamics
http://aip.metastore.ingenta.com/content/aip/journal/jcp/133/6/10.1063/1.3466767
10.1063/1.3466767
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