Skip to main content

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

EMSL Project ID


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 theoretical/computational method to describe defect- and deformation-induced chemistry and physics in molecular materials.
One of the important objectives of this proposal is to explore the recently developed state-of-the-art embedding methodology (GUESS), which has been implemented within the framework of the NWChem quantum chemistry package. We plan to use this capability, adjust it, as appropriate, and then apply it to study the electronic structure and dynamics of electronically excited states. It is assumed that these states may be trapped on the lattice imperfections and that they significantly modify physical and chemical properties of molecular materials.

Project Details

Project type
Exploratory Research
Start Date
End Date


Principal Investigator

Maija Kukla
University of Maryland, College Park

Team Members

Niranjan Govind
Pacific Northwest National Laboratory

Petr Sushko
Pacific Northwest National Laboratory

Alexander Shlyuger
University College London

Related Publications

Mckenna KP, D Koller, A Sternig, N Siedl, N Govind, PV Sushko, and OE Diwald. 2011. "Optical Properties of Nanocrystal Interfaces in Compressed MgO Nanopowders." ACS Nano 5(4):3003–3009. doi:10.1021/nn200062d
McLeod JA, EZ Kurmaev, PV Sushko, TD Boyko, IA Levitsky, and A Moewes. 2012. "Selective Response of Mesoporous Silicon to Adsorbants with Nitro Groups." Chemistry - A European Journal 18(10):2912-2922. doi:10.1002/chem.201102084