We are a Theoretical Quantum Chemistry Group in the Department of Chemistry at UFPB.

Our researches focus on the development of new quantum chemistry methods, high-performance computing in chemistry, programming new softwares for chemistry, and molecular modeling of organic, inorganic and biological systems.

More information can be found through the links in the upper menu.

[Please note that this website is still under construction, our apologies for any inconvenience]

MOST RECENT PUBLICATIONS

CONTACT US

Prof. Gerd Bruno Rocha

ResearchID: G-5115-2010

SCOPUS-ID: 7102518082

Google-Scholar: Gerd Bruno Rocha

Lattes: http://lattes.cnpq.br/9404945858555096

ORCID: 0000-0001-9805-9497

Departamento de Química

Universidade Federal da Paraíba

​João Pessoa, PB, Brazil

Caixa Postal: 5093 - CEP: 58051-970

Tel: +55-83-3216-7590 

​Fax: +55-83-3216-7437  

gbr@quimica.ufpb.br

gerd.rocha@gmail.com

NEWS

ago 23 2021

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PRIMoRDiA (PRIMoRDiA Macromolecular Reactivity Descriptors Access) is a shared-memory parallel software written in C++ with functions for parsing the output of many traditional quantum chemical programs, store and manipulate molecular information, generate and write files with scalar fields containing electron density, molecular orbitals and many variations of reactivity descriptors.​

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Hybrid NAMD QM/MM interface extends existing NAMD features to the quantum mechanical level, presenting features that are not yet available in any QM/MM implementation. 

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MOPAC2016 program has been modified to use Nvidia's GPU accelerator. All technical details of these modifications, as well as some results, benchmarks and an application in biomolecules, can be found in our publication and in the Nvidia's home page.

23 ago

this section is still under construction