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| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bro-Jørgensen, William | - |
| dc.date.accessioned | 2025-01-16T20:03:13Z | - |
| dc.date.available | 2025-02-03T10:38:51Z | - |
| dc.date.created | 2025-01-16T20:02:50.617077Z | - |
| dc.date.issued | 2025-01-16T20:02:50.617077Z | - |
| dc.identifier.uri | https://iochembd.chem.ku.dk/browse/handle/100/231 | - |
| dc.description | Run 1 - note that atom_style should be 'full' and NOT 'atomic'. I had to change it due to a bug in ioChem-BD | - |
| dc.publisher | Niels Bohr Institute, University of Copenhagen | - |
| dc.publisher | Department of Chemistry and Nano-Science Center, University of Copenhagen | - |
| dc.publisher | Department of Chemistry, University of California Davis | - |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-9-11 | - |
| dc.rights | CC BY 4.0 (c) University of Copenhagen, 2025 | - |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | - |
| dc.subject | Machine learning | - |
| dc.subject | Molecular electronics | - |
| dc.subject | molecular dynamics | - |
| dc.title | /reaxff/1e-5 run_1 | - |
| dc.type | dataset | - |
| dc.date.updated | 2025-01-16T20:03:10Z | - |
| cml.program.name | LAMMPS | en |
| cml.program.version | 28 Mar 2023 - Development | en |
| cml.formula.generic | Au717 | en |
| cml.calculationtype | Molecular Dynamics | en |
| cml.hassolvent | false | en |
| cml.hasvibrationalfrequencies | false | en |
| cml.numberofjobs | 1 | en |
| cml.hasmolecularorbitals | false | en |
| Appears in Collections: | pulling_gold_junctions - DOI: 10.19061/iochem-bd-9-11 | |
Please use this identifier to cite or link to this item:
https://iochembd.chem.ku.dk/browse/handle/100/231
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