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.
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
Released Data Link
Team
Principal Investigator
Team Members
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