SciELO - Scientific Electronic Library Online

 
vol.30 número4Use of Natural Deep Eutectic Solvents for Polymerization and Polymer Reactions índice de autoresíndice de assuntospesquisa de artigos
Home Pagelista alfabética de periódicos  

Serviços Personalizados

Journal

Artigo

Indicadores

Links relacionados

Compartilhar


Journal of the Brazilian Chemical Society

versão impressa ISSN 0103-5053versão On-line ISSN 1678-4790

Resumo

LIMA, Nathalia B.D.; ROCHA, Gerd B.; FREIRE, Ricardo O.  e  SIMAS, Alfredo M.. RM1 Semiempirical Model: Chemistry, Pharmaceutical Research, Molecular Biology and Materials Science. J. Braz. Chem. Soc. [online]. 2019, vol.30, n.4, pp.683-716. ISSN 0103-5053.  https://doi.org/10.21577/0103-5053.20180239.

In this review, we show improvements to the semiempirical quantum chemical method RM1 and present a wide range of its applications as reported by researchers of various areas, such as theoretical, organic, physical, analytical, and inorganic chemistry, as well as their interfaces with medicinal chemistry, biology, and materials science. Success of RM1 is seemingly due to its ability to predict structural, energetic, electronic and wave function dependent properties of the investigated systems, coupled with its low computational demand required to perform calculations when compared to ab initio and density functional methods. Moreover, RM1 is widely available in several computational chemistry softwares, such as MOPAC, GAMESS, Amber, Spartan, HyperChem, and AMPAC. This review describes various case studies that perhaps can be of interest to researchers who might need a more solid basis from which to expand the frontier of applicability of RM1 to even more complex problems on larger systems.

Palavras-chave : RM1; Recife model 1; semiempirical methods; computational chemistry; quantum chemistry.

        · texto em Inglês     · Inglês ( pdf )