Affiliation:
1. Institute of Physical Chemistry, Karlsruhe Institute of Technology, 76131 Karlsruhe, Germany
Abstract
Simulation of phosphate group and its reactions with nitrogen species appears challenging using semi-empirical quantum chemical methods. This new parameterization of DFTB3 allows for both efficient sampling and quantitative prediction of energetics.
Funder
Deutsche Forschungsgemeinschaft
Ministerium für Wissenschaft, Forschung und Kunst Baden-Württemberg
Publisher
Royal Society of Chemistry (RSC)
Subject
Physical and Theoretical Chemistry,General Physics and Astronomy