|
|
|
|
| LEADER |
01000caa a22002652c 4500 |
| 001 |
NLM318805146 |
| 003 |
DE-627 |
| 005 |
20250228132915.0 |
| 007 |
cr uuu---uuuuu |
| 008 |
231225s2021 xx |||||o 00| ||eng c |
| 024 |
7 |
|
|a 10.1002/jcc.26464
|2 doi
|
| 028 |
5 |
2 |
|a pubmed25n1062.xml
|
| 035 |
|
|
|a (DE-627)NLM318805146
|
| 035 |
|
|
|a (NLM)33315262
|
| 040 |
|
|
|a DE-627
|b ger
|c DE-627
|e rakwb
|
| 041 |
|
|
|a eng
|
| 100 |
1 |
|
|a Chen, Jianfu
|e verfasserin
|4 aut
|
| 245 |
1 |
0 |
|a CATKINAS
|b A large-scale catalytic microkinetic analysis software for mechanism auto-analysis and catalyst screening
|
| 264 |
|
1 |
|c 2021
|
| 336 |
|
|
|a Text
|b txt
|2 rdacontent
|
| 337 |
|
|
|a ƒaComputermedien
|b c
|2 rdamedia
|
| 338 |
|
|
|a ƒa Online-Ressource
|b cr
|2 rdacarrier
|
| 500 |
|
|
|a Date Revised 22.02.2021
|
| 500 |
|
|
|a published: Print-Electronic
|
| 500 |
|
|
|a Citation Status PubMed-not-MEDLINE
|
| 520 |
|
|
|a © 2020 Wiley Periodicals LLC.
|
| 520 |
|
|
|a As an effective method to analyze complex catalytic reaction networks, microkinetic modeling is gaining increasing popularity in the catalytic activity evaluation and rational design of heterogeneous catalysts. An automated simulator with stable and reliable performance is especially useful and in great request. Here we introduce the CATKINAS package developed for large-scale microkinetic modeling and analysis. Featuring with a multilevel solver and a multifunctional analyzer, CATKINAS can provide both accurate solutions and various quantitative and automatic analysis for a wide range of catalytic systems. The structure and the basic workflow are overviewed with the multilevel solver particularly illustrated. Also, we take the CO methanation reaction as an example to illustrate the application and efficiency of the CATKINAS package
|
| 650 |
|
4 |
|a Journal Article
|
| 650 |
|
4 |
|a Newton's method
|
| 650 |
|
4 |
|a ODE time-integration
|
| 650 |
|
4 |
|a density functional theory calculation
|
| 650 |
|
4 |
|a heterogeneous catalysis
|
| 650 |
|
4 |
|a microkinetics
|
| 700 |
1 |
|
|a Jia, Menglei
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Hu, Peijun
|e verfasserin
|4 aut
|
| 700 |
1 |
|
|a Wang, Haifeng
|e verfasserin
|4 aut
|
| 773 |
0 |
8 |
|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 42(2021), 5 vom: 15. Feb., Seite 379-391
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnas
|
| 773 |
1 |
8 |
|g volume:42
|g year:2021
|g number:5
|g day:15
|g month:02
|g pages:379-391
|
| 856 |
4 |
0 |
|u http://dx.doi.org/10.1002/jcc.26464
|3 Volltext
|
| 912 |
|
|
|a GBV_USEFLAG_A
|
| 912 |
|
|
|a SYSFLAG_A
|
| 912 |
|
|
|a GBV_NLM
|
| 912 |
|
|
|a GBV_ILN_350
|
| 951 |
|
|
|a AR
|
| 952 |
|
|
|d 42
|j 2021
|e 5
|b 15
|c 02
|h 379-391
|