manuelperezesc

Chemist. Computational and Theoretical Chemistry student. Data Science enthusiast.

Spain

Pinned Repositories

pysisyphus
Python suite for optimization of stationary points on ground- and excited states PES and determination of reaction paths.
Language:Python89 10 15331
xtb
Semiempirical Extended Tight-Binding Program Package
Language:Fortran561 34 469139
packmol
Packmol - Initial configurations for molecular dynamics simulations
Language:Fortran212 13 4949
sharc
The SHARC molecular dynamics (MD) program suite is an ab initio MD software package developed to study the excited-state dynamics of molecules.
Language:Python59 15 10132

manuelperezesc doesn’t have any repository yet.