Accurate and Transferable Reactive Molecular Dynamics Models from Constrained Density Functional Theory
Chenghan Li, Gregory A. Voth
Abstract
prediction but can enable the fully atomistic simulation of many other reactive systems along with a determination of the key aspects of the reaction mechanisms.
Topics & Concepts
Molecular dynamicsChemistryComputational chemistryDensity functional theoryAb initioDeprotonationChemical physicsBiological systemBiologyIonOrganic chemistryDNA and Nucleic Acid ChemistryChemical Reaction MechanismsFree Radicals and Antioxidants