Maija Kukla

University of Maryland, College Park

Projects

Modeling defect- and interface-induced rapid decomposition of molecular materials

Lead Institution

University of Maryland, College Park

Principal Investigator

Maija Kukla

Project type

Exploratory Research

The main goals of this study are: (1) to achieve first principles understanding of the structure and properties of basic defects in a wide class of molecular materials; (2) to develop a novel…

First Principles Modeling Of Oxygen Reduction at Complex Perovskite Surfaces for Fuel Cell and Gas Separation Applications

Lead Institution

Institute for Solid State Physics, The University of Latvia

Principal Investigator

Jevgenijs Kotomins

Project type

Exploratory Research

Using DFT first principles method implemented in VASP 5.0 computer code for large scale parallel calculations, we will study the atomic, electronic structure and physico-chemical properties of oxygen…