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Manuscript title: Machine Learning-Enhanced Molecular Dynamics of 4,4'-Bipyridine in a Break Junction: A Supramolecular Origin of the High Conductance
Journal: ACS Nanosci. Au
Full metadata record
| DC Field | Value | Language |
|---|---|---|
| dc.contributor.author | Bro-Jørgensen, William | |
| dc.date.accessioned | 2025-08-13T18:20:10Z | - |
| dc.date.available | 2026-05-12T07:05:26Z | - |
| dc.date.created | 2025-08-13T18:18:45.836046Z | |
| dc.date.issued | 2025-08-13T18:18:45.836046Z | |
| dc.identifier.uri | https://iochembd.chem.ku.dk/browse/handle/100/270 | - |
| dc.description.abstract | Single-point | |
| dc.publisher | Institute of Science and Technology Austria | |
| dc.relation | Original title: Machine Learning-Enhanced Molecular Dynamics of 4,4'-Bipyridine in a Break Junction: A Supramolecular Origin of the High Conductance Journal: ACS Nanosci. Au | * |
| dc.relation.ispartof | http://dx.doi.org/10.19061/iochem-bd-9-14 | - |
| dc.rights | CC BY 4.0 (c) University of Copenhagen, 2025 | |
| dc.rights.uri | http://creativecommons.org/licenses/by/4.0/ | |
| dc.subject | Molecular electronics | |
| dc.subject | Molecular dynamics | |
| dc.title | /dft_calculations/electrostatic_field/no_field moved_-2_0 | |
| dc.type | dataset | |
| cml.method | DFT | |
| cml.basisset | def2-SVP | |
| cml.multiplicity | 1 | |
| cml.charge | -0.000000 | |
| cml.energy.value | -989.5172947573 | |
| cml.energy.units | Eh | |
| cml.formula.generic | C20H16N4 | |
| cml.calculationtype | Single point | |
| cml.hassolvent | false | |
| cml.hasvibrationalfrequencies | false | |
| cml.numberofjobs | 1 | |
| cml.hasmolecularorbitals | false | |
| Appears in Collections: | pulling_bipyridine - DOI: 10.19061/iochem-bd-9-14 | |
Please use this identifier to cite or link to this item:
https://iochembd.chem.ku.dk/browse/handle/100/270
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