Accurate SCC-DFTB Parametrization for Bulk Water

Lourenco, MP; dos Santos, EC; Pettersson, LGM; Duarte, HA

Lourenco, MP (corresponding author), Univ Fed Espirito Santo, Dept Quim & Fis, CCENS, BR-29500000 Alegre, Brazil.; Duarte, HA (corresponding author), Univ Fed Minas Gerais, Dept Quim, BR-31270901 Belo Horizonte, MG, Brazil.

JOURNAL OF CHEMICAL THEORY AND COMPUTATION, 2020; 16 (3): 1768

Abstract

The SCC-DFTB repulsion parameters based on the material science set (matsci) were redesigned to describe the structure and dynamic properties of bulk ......

Full Text Link