Toward Optimizing and Understanding Reversible Hyperpolarization of Lactate Esters Relayed from para-Hydrogen

Description

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

Year of publication

2023

Type of data

Authors

University of Oulu

Juha Vaara - Publisher, Creator

S. Karl-Mikael Svensson - Creator

Project

Other information

Fields of science

Physical sciences; Chemical sciences

Language

English

Open access

Open

License

Creative Commons Attribution 4.0 International (CC BY 4.0)

Keywords

quantum chemistry, NMR, hyperpolarisation, lactate ester, Mathematica, spin dynamics simulation, spin-spin coupling

Subject headings

Temporal coverage

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