Computational Catalysis with DFT

By Kevin Greenman1, Peilin Liao2

1. Department of Chemical Engineering, University of Michigan 2. School of Materials Engineering, Purdue University

DFT tool for studying heterogeneous catalysis

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Version 1.0.2 - published on 07 Aug 2018

doi:10.4231/D3PK0743B cite this

Open source: license | download

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Usage

World usage

Location of all "Computational Catalysis with DFT" Users Since Its Posting

Cumulative Simulation Users

247

15 35 44 57 64 68 90 98 121 140 147 153 157 167 176 190 197 199 211 227 235 240 246 247

Users By Organization Type
Type Users
Unidentified 218 (88.26%)
Educational - University 25 (10.12%)
National Lab 2 (0.81%)
Industry 1 (0.4%)
Government Agency 1 (0.4%)
Users by Country of Residence
Country Users
us UNITED STATES 8 (38.1%)
in INDIA 3 (14.29%)
ca CANADA 2 (9.52%)
kr KOREA, REPUBLIC OF 2 (9.52%)
bd BANGLADESH 1 (4.76%)
hr CROATIA 1 (4.76%)
cn CHINA 1 (4.76%)
jp JAPAN 1 (4.76%)
de GERMANY 1 (4.76%)
pk PAKISTAN 1 (4.76%)

Simulation Runs

4,379

75 142 249 450 646 863 1864 2106 2296 2346 2408 2464 2470 2515 2546 2593 2607 2622 2764 4189 4304 4356 4372 4379
Overview
Average Total
Wall Clock Time 4.5 hours 628.75 days
CPU time 17.02 minutes 39.6 days
Interaction Time 35.84 minutes 83.38 days