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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Getman, Rachel | |
| dc.contributor.author | Vicchio, Stephen | |
| dc.contributor.author | Rabbani, S M Gulam | |
| dc.contributor.author | Ikponmwosa, Osasumwen | |
| dc.date.accessioned | 2026-07-21T05:09:37Z | - |
| dc.date.available | 2026-07-21T05:09:19.637701Z | |
| dc.date.available | 2026-07-21T05:09:37Z | - |
| dc.date.created | 2026-07-21T05:09:19.637701Z | |
| dc.date.issued | 2026-07-21T05:09:19.637701Z | |
| dc.identifier.uri | https://iochem-bd.bsc.es/browse/handle/100/501202 | - |
| dc.description.abstract | GROMACS constant-pressure and constant-temperature equilibration simulation of the MEA system. | |
| dc.description.sponsorship | Barcelona Supercomputing Center | |
| dc.description.sponsorship | The Ohio State University | |
| dc.publisher | Barcelona Supercomputing Center | |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-6-686 | - |
| dc.rights | CC BY 4.0 (c) Barcelona Supercomputing Center, 2026 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Molecular dynamics | |
| dc.subject | Density functional Theory | |
| dc.subject | CO2 capture | |
| dc.subject | Ionic liquids | |
| dc.subject | Alkanolamines | |
| dc.subject | Deep Eutectic Solvents | |
| dc.subject | Chemisorption | |
| dc.title | /MEA DES System MD NPT equilibration | |
| dc.type | dataset | |
| cml.program.name | GROMACS | |
| cml.program.version | 2024.3 | |
| cml.formula.generic | C2100H4800N800O600 | |
| cml.calculationtype | Molecular Dynamics | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | CO₂ Chemisorption in Choline–Imidazolate DES - DOI: 10.19061/iochem-bd-6-686 | |
Please use this identifier to cite or link to this item:
https://iochem-bd.bsc.es/browse/handle/100/501202
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