Abstract
We present an approach to calculate the free energy profile along a condensed-phase reaction path based on high-level electronic structure methods for the reactive region. The bulk of statistical averaging is shifted toward less expensive descriptions by using a hierarchy of representations that includes molecular mechanics, density functional theory, and coupled cluster theories. As an application of this approach we study the reaction of CH Cl3 with O H- in aqueous solution.
| Original language | English |
|---|---|
| Article number | 051102 |
| Journal | Journal of Chemical Physics |
| Volume | 127 |
| Issue number | 5 |
| DOIs | |
| Publication status | Published - 2007 |
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ASJC Scopus subject areas
- Atomic and Molecular Physics, and Optics
Cite this
Hybrid approach for free energy calculations with high-level methods : Application to the SN 2 reaction of CH Cl3 and O H- in water. / Valiev, Marat; Garrett, Bruce C.; Tsai, Ming Kang; Kowalski, Karol; Kathmann, Shawn M.; Schenter, Gregory K.; Dupuis, Michel.
In: Journal of Chemical Physics, Vol. 127, No. 5, 051102, 2007.Research output: Contribution to journal › Article
}
TY - JOUR
T1 - Hybrid approach for free energy calculations with high-level methods
T2 - Application to the SN 2 reaction of CH Cl3 and O H- in water
AU - Valiev, Marat
AU - Garrett, Bruce C.
AU - Tsai, Ming Kang
AU - Kowalski, Karol
AU - Kathmann, Shawn M.
AU - Schenter, Gregory K.
AU - Dupuis, Michel
PY - 2007
Y1 - 2007
N2 - We present an approach to calculate the free energy profile along a condensed-phase reaction path based on high-level electronic structure methods for the reactive region. The bulk of statistical averaging is shifted toward less expensive descriptions by using a hierarchy of representations that includes molecular mechanics, density functional theory, and coupled cluster theories. As an application of this approach we study the reaction of CH Cl3 with O H- in aqueous solution.
AB - We present an approach to calculate the free energy profile along a condensed-phase reaction path based on high-level electronic structure methods for the reactive region. The bulk of statistical averaging is shifted toward less expensive descriptions by using a hierarchy of representations that includes molecular mechanics, density functional theory, and coupled cluster theories. As an application of this approach we study the reaction of CH Cl3 with O H- in aqueous solution.
UR - http://www.scopus.com/inward/record.url?scp=34547685930&partnerID=8YFLogxK
UR - http://www.scopus.com/inward/citedby.url?scp=34547685930&partnerID=8YFLogxK
U2 - 10.1063/1.2768343
DO - 10.1063/1.2768343
M3 - Article
AN - SCOPUS:34547685930
VL - 127
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
SN - 0021-9606
IS - 5
M1 - 051102
ER -