Density functional theory and Møller-Plesset studies of hindered rotations of acetone

2008 ◽  
Vol 14 (12) ◽  
pp. 1173-1181
Author(s):  
M. Heidari ◽  
H. Rahemi ◽  
A. Tarashi ◽  
S. F. Tayarri
Keyword(s):  
Density Functional Theory ◽  
Density Functional ◽  
Functional Theory ◽  
Moller Plesset

Microsolvation of the formic acid dimer — (HCOOH)2(H2O)n clusters with n = 1, . . ., 5

2010 ◽  
Vol 88 (8) ◽  
pp. 736-743 ◽  
Author(s):  
Cara M. Nordstrom ◽  
Alaina J. McGrath ◽  
Ajit J. Thakkar
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Hydrogen Bonds ◽  
Formic Acid ◽  
Density Functional ◽  
Water Molecules ◽  
Spin Component ◽  
Functional Theory ◽  
Moller Plesset ◽  
Plesset Perturbation Theory

Density functional theory and spin-component-scaled Møller–Plesset perturbation theory calculations are used to examine the microsolvation of the formic acid dimer. The lowest energy structures with n water molecules consist of a n-water cluster, not necessarily of lowest energy, with two formic acid molecules attached to its surface by hydrogen bonds. The total number of hydrogen bonds does not correlate directly with relative stability.

Theoretical and thermogravimetric study on the thermo-oxidative decomposition of Quinolin-65 as an asphaltene model molecule

RSC Advances ◽  
2016 ◽  
Vol 6 (59) ◽  
pp. 54418-54430 ◽  
Author(s):  
Ismail Badran ◽  
Nashaat N. Nassar ◽  
Nedal N. Marei ◽  
Azfar Hassan
Keyword(s):  
Density Functional Theory ◽  
Perturbation Theory ◽  
Thermal Oxidation ◽  
Density Functional ◽  
Functional Theory ◽  
Oxidative Decomposition ◽  
Thermogravimetric Study ◽  
Model Molecule ◽  
The Density Functional Theory ◽  
Moller Plesset

In this study, the thermal oxidation of an asphaltene model molecule, Quinolin-65, was investigated using the density functional theory (DFT) and the second-order Møller–Plesset (MP2) perturbation theory.

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