jaythedog Goto Github PK
Name: Jeroen Koopman
Type: User
Company: @grimme-lab
Bio: Developer of Quantum Chemical Software. Working to turn visions into FACCTs.
Location: Cologne, Germany
Jeroen Koopman's Projects
crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
diag3x3
Analytical implementation of the 3x3 eigenproblem and its solution
mobcal-mpi
Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections
moleculargsm
code for single-ended and double-ended molecular GSM
plotms
Plot program for QCxMS spectrum plotting
pygsm
Thermal and photochemical reaction path optimization and discovery
qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
qcxms
Quantum mechanic mass spectrometry calculation program
qcxms-logo
tblite
Light-weight tight-binding framework
xtb
Semiempirical Extended Tight-Binding Program Package
xtb_docs
yarp
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