Computational Modelling Group

ECCE

Extensible Computational Chemistry Environment

"The Extensible Computational Chemistry Environment (ECCE, pronounced "etch-ā") provides a sophisticated graphical user interface, scientific visualization tools, and the underlying data management framework enabling scientists to efficiently set up calculations and store, retrieve, and analyze the rapidly growing volumes of data produced by computational chemistry studies."

http://ecce.emsl.pnl.gov/

For queries about this topic, contact Benjamin Lowe.

Projects

First Principles Simulation of Glycine Adsorption to Amorphous Silica

Chris-Kriton Skylaris (Investigator), Benjamin Lowe

Understanding the molecular interactions between silica and biomolecules is an important in the fields of Bionanotechnology, Biomimetic Material Science and Prebiotic Chemistry. DFT calculations were performed based on a literature study to better understand the interaction between silica and glycine.

People

Chris-Kriton Skylaris
Lecturer, Chemistry (FNES)
Benjamin Lowe
Postgraduate Research Student, Electronics and Computer Science (FPAS)