Open AccessFirst-Principles Approach to the Conductance of Covalently Bound Molecular Junctions
Author(s) -
Sivan RefaelyAbramson,
Zhen–Fei Liu,
Fabien Bruneval,
Jeffrey B. Neaton
Publication year - 2019
Publication title -
the journal of physical chemistry c
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.401
H-Index - 289
eISSN - 1932-7455
pISSN - 1932-7447
DOI - 10.1021/acs.jpcc.8b12124
Subject(s) - conductance , atomic orbital , density functional theory , covalent bond , upper and lower bounds , hamiltonian (control theory) , molecule , molecular orbital , chemistry , physics , quantum mechanics , molecular physics , computational chemistry , condensed matter physics , mathematics , mathematical analysis , mathematical optimization , electron
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