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

579

15 35 44 57 64 68 90 98 121 140 147 153 157 167 176 190 197 199 211 227 235 240 246 252 259 265 291 298 301 304 307 339 347 347 353 367 375 376 378 383 390 392 411 416 419 427 433 438 441 449 488 492 496 498 504 531 551 554 556 560 561 565 569 571 573 576 579 579

Simulation Runs

14,183

75 142 249 450 646 863 1864 2106 2296 2346 2408 2464 2470 2515 2546 2593 2607 2622 2764 4189 4304 4356 4372 4396 4441 4458 5781 6043 6058 6076 6119 9659 10447 10448 10487 10569 10603 10611 10617 10636 10652 10655 10890 11363 11387 11400 11409 11424 11515 11587 11806 11819 11885 11894 11914 12403 14113 14119 14124 14135 14138 14145 14150 14152 14159 14170 14183 14183
Overview
Average Total
Wall Clock Time 9.98 hours 4920.35 days
CPU time 27.69 minutes 227.44 days
Interaction Time 39.11 minutes 321.23 days