Molecular Electronic Structure Group

overreact

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data. Crafted at the @geem-lab.

pnictogen

⚛️ A Python library and a command-line tool that creates input files for computational chemistry packages

docker-hpc

💾 Dockerfiles for software commonly used in computational chemistry research and development

orcinus

🧰 A simple yet precise graphical user interface for making inputs for the ORCA quantum chemistry package

overreact-guide

⚛️📈 Create and analyze chemical microkinetic models built from computational chemistry data

seminars

GEEM lab group seminars

cluster-guide

Documentation of the most useful resources of our cluster

overreact-data

Data used for testing overreact. Includes data related to a manuscript in preparation.

.github

Organization profile

ccinput

Computational Chemistry Input Generator

compchem_start

How to get started with computational chemistry research. Directed to new people in our lab, may be useful in general.

geem-lab.github.io

webpage of GEEM group

geem-ufsc