quantumchem

searching Open Access literature for quantum chemistry (inspiration Leonie Mueck)

miniproject at eLife Sprint Cambridge 2019

petermr is offering miniproject/s in searching the Open Access Literature on any subjects in EuropePMC or possibly beyond.

Leonie Mueck suggested "quantum chemistry", this is a prototype

issues

Github issues used to manage the project.

dictionaries

dictionaries

We need dictionaries for key concepts/ terms. Suggest:

Overall method (DFT, Hartree Fock, Coupled Cluster etc.)

Multireference or single reference problem/method

basis-sets

functionals

software package

Property being calculated (energies, geometries, chemical shifts...)

Open Science practices (do they share xyz files, input files?)

Type of molecule or material (protein, transition metal complex etc.)

If multireference method: size of active space

Comparison to experimental data?

corpora

Initial corpus of 100 EPMC papers:

getpapers -x -o qchem -q "quantum chemistry" -k 100

initial dataTable scoping

 ami-search -p qchem/ --dictionary country funders