JayTheDog
Developer of Quantum Chemical Software. Working to turn visions into FACCTs.
@grimme-labCologne, Germany
Pinned Repositories
xtb
Semiempirical Extended Tight-Binding Program Package
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
QCxMS-Logo
PlotMS
Plot program for QCxMS spectrum plotting
QCxMS
Quantum mechanic mass spectrometry calculation program
JayTheDog's Repositories
JayTheDog/crest
Conformer-Rotamer Ensemble Sampling Tool based on the xtb Semiempirical Extended Tight-Binding Program Package
JayTheDog/QCxMS-Logo
JayTheDog/diag3x3
Analytical implementation of the 3x3 eigenproblem and its solution
JayTheDog/MobCal-MPI
Parallelization of the commonly used MobCal suite to calculate ion mobilities and collision cross sections
JayTheDog/molecularGSM
code for single-ended and double-ended molecular GSM
JayTheDog/PlotMS
Plot program for QCxMS spectrum plotting
JayTheDog/pyGSM
Thermal and photochemical reaction path optimization and discovery
JayTheDog/qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
JayTheDog/QCxMS
Quantum mechanic mass spectrometry calculation program
JayTheDog/tblite
Light-weight tight-binding framework
JayTheDog/xtb
Semiempirical Extended Tight-Binding Program Package
JayTheDog/xtb_docs
JayTheDog/YARP