gorges97
Theoretical chemist, PhD student, developing Quantum Chemical software for computing Mass Spectrometry. Located in Bonn. Working for the Grimme-Lab.
@grimme-labBonn, Germany
Pinned Repositories
adventofcode_2021
crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
crest-docs
https://crest-lab.github.io/crest-docs/
dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
gorges97
Config files for my GitHub profile.
molecularGSM
code for single-ended and double-ended molecular GSM
PlotMS
Plot program for QCxMS spectrum plotting
QCxMS
Quantum mechanic mass spectrometry calculation program
xtb
Semiempirical Extended Tight-Binding Program Package
xtb_docs
gorges97's Repositories
gorges97/adventofcode_2021
gorges97/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
gorges97/crest-docs
https://crest-lab.github.io/crest-docs/
gorges97/dftd4
A Generally Applicable Atomic-Charge Dependent London Dispersion Correction
gorges97/gorges97
Config files for my GitHub profile.
gorges97/molecularGSM
code for single-ended and double-ended molecular GSM
gorges97/PlotMS
Plot program for QCxMS spectrum plotting
gorges97/QCxMS
Quantum mechanic mass spectrometry calculation program
gorges97/xtb
Semiempirical Extended Tight-Binding Program Package
gorges97/xtb_docs