Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from para-Hydrogen
Beskrivning
1. Input and output files of quantum-chemical calculations of the geometries and J-couplings of lactate ester molecules. (CC BY 4.0)
2. Mathematica notebooks for coherent spin dynamics of one lactate ester. Both a complete calculation and the input file before calculation. (MIT license)
Publication: https://doi.org/10.1021/acs.jpclett.2c01442
Visa merPubliceringsår
2023
Typ av data
Upphovspersoner
Juha Vaara 
S. Karl-Mikael Svensson
Projekt
Övriga uppgifter
Vetenskapsområden
Fysik; Kemi
Språk
engelska
Öppen tillgång
Öppet