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Functionalization Workbench

By AbderRahman N Sobh1, Jasper Taylor Maniates-Selvin1, Kaustubh Bhalerao1, Adri van Duin2, Chen-Yu Li1

1. University of Illinois at Urbana-Champaign 2. Penn State University

Using molecular dynamic simulation - explore the interactions between a molecular structure and substrate when they are linked together.

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Version 1.0c - published on 14 Apr 2014

doi:10.4231/D38C9R435 cite this

This tool is closed source.

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World usage

Location of all "Functionalization Workbench" Users Since Its Posting

Simulation Users


12 17 19 24 27 27 29 33 34 35 36 36

Users By Organization Type
Type Users
No data found for the month of 2014-12
Users by Country of Residence
Country Users
No data found for the month of 2014-12

Simulation Runs


146 169 189 233 246 246 253 265 270 271 274 274
Average Total
Wall Clock Time 19.84 hours 107.47 days
CPU time 19.45 minutes 1.76 days
Interaction Time 18.5 minutes 1.67 days, a resource for nanoscience and nanotechnology, is supported by the National Science Foundation and other funding agencies. Any opinions, findings, and conclusions or recommendations expressed in this material are those of the author(s) and do not necessarily reflect the views of the National Science Foundation.