0636961 - FZÚ 2026 RIV US eng J - Journal Article
Montes Muñoz, Enrique - Rojas, Wudmir Yudi - Vázquez, Héctor
Calculation of single molecule conductance from molecular dynamics simulations: implementation in the SIESTA Code.
Journal of Physical Chemistry C. Roč. 129, č. 21 (2025), s. 9947-9953. ISSN 1932-7447. E-ISSN 1932-7455
R&D Projects: GA ČR(CZ) GA23-05891S
Research Infrastructure: e-INFRA CZ - 90140
Institutional support: RVO:68378271
Keywords : single-molecule junctions * DFT-NEGF * molecular dynamics * molecular transport
OECD category: Atomic, molecular and chemical physics (physics of atoms and molecules including collision, interaction with radiation, magnetic resonances, Mössbauer effect)
Impact factor: 3.3, year: 2023 ; AIS: 0.744, rok: 2023
DOI: https://doi.org/10.1021/acs.jpcc.5c02587
Permanent Link: https://hdl.handle.net/11104/0367921