169 citations · 593 across the 39 of their papers we have counts for
8 papers · 1 filter
Counterintuitive issues in the charge transport through molecular junctions
Ioan Baldea
Whether at phenomenological or microscopic levels, most theoretical approaches to charge transport through molecular junctions postulate or attempt to justify microscopically the e…
Quantifying the relative molecular orbital alignment for molecular junctions with similar chemical linkage to electrodes
Ioan Baldea
Estimating the relative alignment between the frontier molecular orbitals that dominates the charge transport through single-molecule junctions represents a challenge for theory. T…
An important impact of the molecule-electrode couplings asymmetry on the efficiency of bias-driven redox processes in molecular junctions
Ioan Baldea
Two recent experimental (Li, J.~\emphj{et al}, \emph{Proc.\ Natl.\ Acad.\ Sci.\ U.~S.~A.} {\bf 2014}, 111, 1282-1287) and theoretical studies (Bâldea, I, \emph{Phys.\ Chem.\ Chem.\…
Important issues facing model-based approaches to tunneling transport in molecular junctions
Ioan Baldea
Extensive studies on thin films indicated a generic cubic current-voltage dependence as a salient feature of charge transport by tunneling. A quick glance at data for m…
Concurrent conductance and transition voltage spectroscopy study of scanning tunneling microscopy vacuum junctions. Does it unravel new physics?
Ioan Baldea
We show that the conductance () and transition voltage () spectroscopy data for standard vacuum nanogaps reported in the preceding paper by Sotthewes \emph{et al} cannot be…
Electrochemical setup - a unique chance to simultaneously control orbital energies and vibrational properties of single-molecule junctions with unprecedented efficiency
Ioan Baldea
Impressive advances in nanoscience permit nowadays to manipulate single molecules and broadly control many of their properties. Still, tuning the molecular charge and vibrational p…
(4,4')-Bipyridine in Vacuo and in Solvents: A Quantum Chemical Study of a Prototypical Floppy Molecule From a Molecular Transport Perspective
Ioan Bâldea, Horst Köppel, Wonfgang Wenzel
We report results of quantum chemical calculations for the neutral and anionic species of (4,4{'})-bipyridine (44BPY), a prototypical molecule with a floppy degree of freedom, plac…
A quantum chemical study from a molecular perspective: ionization and electron attachment energies for species often used to fabricate single-molecule junctions
Ioan Baldea
The accurate determination of the lowest electron attachment () and ionization () energies for molecules embedded in molecular junctions is important for correctly estimati…