jbstueckrath

Theoretical chemist, PhD student, working on scripts and workflows, mainly in Python.

@grimme-labBonn, Germany

Pinned Repositories

ml4nmr
Machine learning-based correction for computed NMR chemical shifts
Language:Python8 3 01
qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
Language:Fortran35 4 1612
xtb_docs
Language:Python35 9 2935
AoC_2022
Advent of Code 2022 in Python. The code is not optimized at all.
Language:Python0 1 00
AoC_2023
Advent of Code 2023 in Python. The code is not optimized at all.
Language:Python0 1 00
CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Language:Python0 0 00
qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
Language:Fortran0 0 00
xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran00
xtb_docs
Language:Python0 0 00

jbstueckrath's Repositories

jbstueckrath/AoC_2022
Advent of Code 2022 in Python. The code is not optimized at all.
Language:Python0 1 00
jbstueckrath/AoC_2023
Advent of Code 2023 in Python. The code is not optimized at all.
Language:Python0 1 00
jbstueckrath/CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
Language:Python0 0 00
jbstueckrath/qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
Language:Fortran0 0 00
jbstueckrath/xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran00
jbstueckrath/xtb_docs
Language:Python0 0 00