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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

Users By Organization Type
Type Users
Educational - University 20 (68.97%)
Unidentified 8 (27.59%)
Educational - Pre-College 1 (3.45%)
Users by Country of Residence
Country Users
us UNITED STATES 16 (76.19%)
in INDIA 2 (9.52%)
de GERMANY 1 (4.76%)
es SPAIN 1 (4.76%)
dz ALGERIA 1 (4.76%)

Simulation Runs


146 169 189 233 246 246 253
Average Total
Wall Clock Time 21.12 hours 107.36 days
CPU time 20.72 minutes 1.76 days
Interaction Time 19.31 minutes 1.64 days

No classroom usage data was found. You may need to enable JavaScript to view this data., 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.