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Title: Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals

Abstract

For code optimizations on Theta, graphene sheet systems were used for benchmarking purposes. Graphene sheets are of interest to researchers in the area of microlubricants. The proposed scientific applications for this project were not achievable with the support awarded for this project. The performance improvements on Theta reported in this work will directly support the scientific applications described in our recently submitted 2018 INCITE proposal.

Authors:
 [1];  [2];  [1];  [3];  [3]
  1. Iowa State Univ., Ames, IA (United States)
  2. Worcester Polytechnic Institute, Worcester, MA (United States)
  3. Argonne National Lab. (ANL), Argonne, IL (United States)
Publication Date:
Research Org.:
Argonne National Lab. (ANL), Argonne, IL (United States)
Sponsoring Org.:
USDOE
OSTI Identifier:
1483985
Report Number(s):
ANL/ALCF/ESP-17/6
142240
DOE Contract Number:  
AC02-06CH11357
Resource Type:
Technical Report
Country of Publication:
United States
Language:
English

Citation Formats

Gordon, Mark S., Pruitt, Spencer R., Leang, Sarom S., Fletcher, Graham, and Alexeev, Yuri. Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals. United States: N. p., 2017. Web. doi:10.2172/1483985.
Gordon, Mark S., Pruitt, Spencer R., Leang, Sarom S., Fletcher, Graham, & Alexeev, Yuri. Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals. United States. doi:10.2172/1483985.
Gordon, Mark S., Pruitt, Spencer R., Leang, Sarom S., Fletcher, Graham, and Alexeev, Yuri. Fri . "Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals". United States. doi:10.2172/1483985. https://www.osti.gov/servlets/purl/1483985.
@article{osti_1483985,
title = {Advanced Electronic Structure Methods for Heterogeneous Catalysis and Separation of Heavy Metals},
author = {Gordon, Mark S. and Pruitt, Spencer R. and Leang, Sarom S. and Fletcher, Graham and Alexeev, Yuri},
abstractNote = {For code optimizations on Theta, graphene sheet systems were used for benchmarking purposes. Graphene sheets are of interest to researchers in the area of microlubricants. The proposed scientific applications for this project were not achievable with the support awarded for this project. The performance improvements on Theta reported in this work will directly support the scientific applications described in our recently submitted 2018 INCITE proposal.},
doi = {10.2172/1483985},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2017},
month = {9}
}

Technical Report:

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