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Chemical Discovery Through Advanced Computing


EMSL Project ID
9095

Abstract

We plan to model using classical and quantum approaches
the novel electronic and optical properties of single
molecule PPV (MPV) systems on glass substrates.
This is in collaboration with experimental work
at ORNL.

Project Details

Project type
Exploratory Research
Start Date
2004-05-07
End Date
2005-12-15
Status
Closed

Team

Principal Investigator

Robert Harrison
Institution
University of Tennessee

Team Members

Michael Drummond
Institution
Oak Ridge National Laboratory

Related Publications

Devaraj A, DE Perea, J Liu, LM Gordon, TJ Prosa, PA Parikh, DR Diercks, S Meher, RP Kolli, YS Meng, and S Thevuthasan. 2018. "Three-dimensional nanoscale characterisation of materials by atom probe tomography." International Materials Reviews 63(2):68-101. doi:10.1080/09506608.2016.1270728
Trease N, ID Seymour, M Radin, H Liu, H Liu, S Hy, N Chernova, PA Parikh, A Devaraj, KM Wiaderek, P Chupas, KW Chapman, MS Whittingham, YS Meng, A Van Der Ven, and CP Grey. 2016. "Identifying the distribution of Al3+ in LiNi0. 8Co0. 15Al0. 05O2." Chemistry of Materials 28(22):8170-8180. doi:10.1021/acs.chemmater.6b02797
Wang S, M Sina, P Parikh, T Uekert, B Shahbazian, A Devaraj, and YS Meng. 2016. "Role of 4-tert-Butylpyridine as a Hole Transport Layer Morphological Controller in Perovskite Solar Cells." Nano Letters 16(9):5594-5600. doi:10.1021/acs.nanolett.6b02158