$Cost-effective density functional theory (DFT) calculations of equilibrium isotopic fractionation in large organic molecules$

Cost-effective density functional theory (DFT) calculations of equilibrium isotopic fractionation in large organic molecules

The application of stable isotopes to address a wide range of biochemical, microbiological and environmental problems is hindered by the experimental difficulty and the computational cost of determining equilibrium isotopic fractionations (EIF) of large organic molecules. Here, we evaluate the facto...

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Veröffentlicht in:	Physical chemistry chemical physics : PCCP 2019-08, Vol.21 (32), p.17555-1757
Hauptverfasser:	Iron, Mark A, Gropp, Jonathan
Format:	Artikel
Sprache:	eng
Schlagworte:	Accuracy Computational efficiency Density functional theory Exchanging Fractionation Isotopes Ketones Organic chemistry Tables (data)
Online-Zugang:	Volltext
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