Automatic generation of reaction energy databases from highly accurate atomization energy benchmark sets

Abstract

We describe the automatic generation of reaction energy benchmark sets from arbitrary atomization energy reference data.

Document Details

• Document Type: Pub Defense Publication
• Publication Date: Jan 01, 2017
• Source ID: 10.1039/c7cp00757d

Entities

People

• Duminda S Ranasinghe
• Johannes T Margraf
• Rodney J. Bartlett

Organizations

• Air Force Office of Scientific Research
• Alexander von Humboldt Foundation
• Quantum Theory Project
• United States Army
• University of Florida

Tags

Fields of Study

• Computer science
• Physics

Readers

• Combustion science or combustion engineering.
• Computational Modeling and Simulation
• Finite Element Method (FEM) for solving Partial Differential Equations (PDEs)