johnatanmucelini
I am PhD student in computational chemistry at USP. I have four years of experience in data science and six years of experience in python programming.
Pinned Repositories
cursogit
Effective-Coordination-Number
This script calculates the effective coordination number for almost any atomic structure file type.
johnatanmucelini.github.io
My personal page.
Molecular-Binding-Algorithm-by-Surface-Mapping-MBASM
The present algorithm generates sets of atomic structures of adsorbed molecules, considering ridge structures and atoms as spheres of VDW radius (or a fraction of it).
Quandarium
This package present several tools to deal with Quantum Chemistry (QC) data of molecular systems (non-periodic).
Surface-Atoms-Analysis
This python script analyzes which atoms of a molecule (in xyz file, for instance) are exposed to the vacuum and is exposed area.
johnatanmucelini's Repositories
johnatanmucelini/Effective-Coordination-Number
This script calculates the effective coordination number for almost any atomic structure file type.
johnatanmucelini/Surface-Atoms-Analysis
This python script analyzes which atoms of a molecule (in xyz file, for instance) are exposed to the vacuum and is exposed area.
johnatanmucelini/Quandarium
This package present several tools to deal with Quantum Chemistry (QC) data of molecular systems (non-periodic).
johnatanmucelini/johnatanmucelini.github.io
My personal page.
johnatanmucelini/Molecular-Adsorption-Algorithm-by-Surface-Mapping-MAASM
The present algorithm generates sets of atomic structures of adsorbed molecules, considering ridge structures and atoms as spheres of VDW radius (or a fraction of it).