Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration.

Liu, Cun-Xi

Accurate prediction of thermodynamic properties of alkyl peroxides by combining density functional theory calculation with least-square calibration. [electronic resource] - Journal of computational chemistry May 2009 - 1007-15 p. digital

Publication Type: Journal Article; Research Support, Non-U.S. Gov't

1096-987X

10.1002/jcc.21122 doi


Calibration
Computer Simulation
Least-Squares Analysis
Models, Chemical
Peroxides--chemistry
Thermodynamics