NANOMATERIALS · BIOMATERIALS · HPC
Computational
Materials Science
Laboratory
Welcome to the Computational Materials Science Laboratory at UnB (University of Brasília). We model matter from first principles, leveraging high-performance computing (HPC) to design the batteries, semiconductors, and biomaterials of the next decade.
// Research
Active research lines
Energy Materials & Storage
DFT & MD of Li-ion electrodes, antiperovskite solid electrolytes, supercapacitor interfaces and MXene electrocatalysts — predicting ionic migration and device performance.
Nanomaterials & Electronic Structure
First-principles study of TMDs, graphene allotropes, perovskites and III-nitrides — optical and electronic properties of monolayers and heterostructures for optoelectronics.
Molecular Simulation & Transport
Atomistic modeling of gas selectivity in zeolites, charge and exciton dynamics in organic semiconductors, and thermomechanics of carbon nanostructures via reactive force fields.
// Facilities
44 nodes
20 GPUs
768
CPU cores · shared HPC cluster
High-performance computing infrastructure shared across the Physics and Materials Science graduate programs at UnB.
// Latest news
New home!
Luiz Ribeiro
Principal Investigator
Alexandre C. Dias
Laboratory Coordinator
Carlos M. O. Bastos
Postdoc
Rodrigo A. F. Alves
Postdoc
Emanuel J. A. Santos
PhD
+27
more
// SUPPORTED BY
PETRONAS
FAPDF
CNPq
CAPES
UnB
PETROBRAS