MtoLStoN
Computational Chemist developing and maintaining software and automated workflows, mainly in Fortran and Python. Focusing on solvation chemistry right now.
OpenEye - Cadence Molecular ScienceBonn
Pinned Repositories
xtb
Semiempirical Extended Tight-Binding Program Package
AoC-2022
Advent of Code 2022 in any language that seems reasonable to me at the moment in time. Expect very hacky code.
CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
CPCM-X
Extended conduction-like polarizable continuum solvation model
homebrew-qc
Brew formulas for xtb and related quantum chemistry programs
mctc-lib
Modular computation tool chain library
numsa
Solvent accessible surface area calculation
qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
tblite
Light-weight tight-binding framework
xtb
Semiempirical Extended Tight-Binding Program Package
MtoLStoN's Repositories
MtoLStoN/qc2-teaching
Resources for teaching quantum chemistry courses in Bonn
MtoLStoN/AoC-2022
Advent of Code 2022 in any language that seems reasonable to me at the moment in time. Expect very hacky code.
MtoLStoN/CENSO
CENSO - Commandline ENergetic SOrting of Conformer Rotamer Ensembles
MtoLStoN/CPCM-X
Extended conduction-like polarizable continuum solvation model
MtoLStoN/homebrew-qc
Brew formulas for xtb and related quantum chemistry programs
MtoLStoN/mctc-lib
Modular computation tool chain library
MtoLStoN/numsa
Solvent accessible surface area calculation
MtoLStoN/tblite
Light-weight tight-binding framework
MtoLStoN/xtb
Semiempirical Extended Tight-Binding Program Package