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1 result(s) for "variables governing stereochemical outcome"
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Calculation of Kinetic Data Using Computational Methods
Calculation of Kinetic Data Using Computational Methods
by Cossío, Fernando P. in kinetic data prediction, in chemical transformations , reaction mechanisms using QM/MM , variables governing stereochemical outcome
2011
This chapter contains sections titled: Introduction Stationary Points and Potential Energy Hypersurfaces Calculation of Reaction and Activation Energies: Levels of Theory and Solvent Effects Estimate of Relative Free Energies: Standard States Theoretical Approximate Kinetic Constants and Treatment of Data Selected Examples Conclusions and Outlook References
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